Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_tetrahydrofuran.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-66935.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= 66937. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 14-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77520972 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00379 -24.79727 -24.78459 -19.22433 -14.49838 Alpha occ. eigenvalues -- -14.43258 -14.42988 -14.41704 -14.39990 -10.35707 Alpha occ. eigenvalues -- -10.35303 -10.34817 -10.34771 -10.32894 -10.31775 Alpha occ. eigenvalues -- -10.31400 -10.31263 -10.31153 -10.30694 -10.30643 Alpha occ. eigenvalues -- -10.29880 -10.29349 -10.29249 -10.29087 -10.29014 Alpha occ. eigenvalues -- -10.28471 -10.28347 -10.28187 -10.28036 -10.27772 Alpha occ. eigenvalues -- -10.25783 -8.06622 -6.03108 -6.02718 -6.02428 Alpha occ. eigenvalues -- -1.31278 -1.30587 -1.16881 -1.12274 -1.07228 Alpha occ. eigenvalues -- -0.99902 -0.99087 -0.96762 -0.96627 -0.92927 Alpha occ. eigenvalues -- -0.91186 -0.89937 -0.88541 -0.86194 -0.85066 Alpha occ. eigenvalues -- -0.83998 -0.82338 -0.81518 -0.75559 -0.74050 Alpha occ. eigenvalues -- -0.72534 -0.71195 -0.70658 -0.70203 -0.68233 Alpha occ. eigenvalues -- -0.67084 -0.66844 -0.63785 -0.63672 -0.61832 Alpha occ. eigenvalues -- -0.61256 -0.60868 -0.59595 -0.59005 -0.57514 Alpha occ. eigenvalues -- -0.56402 -0.55453 -0.55112 -0.54277 -0.53835 Alpha occ. eigenvalues -- -0.53296 -0.53078 -0.52068 -0.51483 -0.51302 Alpha occ. eigenvalues -- -0.50648 -0.50352 -0.50125 -0.49459 -0.49289 Alpha occ. eigenvalues -- -0.48536 -0.47749 -0.47354 -0.46774 -0.45315 Alpha occ. eigenvalues -- -0.45085 -0.44628 -0.44505 -0.43854 -0.43405 Alpha occ. eigenvalues -- -0.42822 -0.42666 -0.42088 -0.41285 -0.40656 Alpha occ. eigenvalues -- -0.40213 -0.39806 -0.36561 -0.36124 -0.35178 Alpha occ. eigenvalues -- -0.34799 -0.34758 -0.34523 -0.32888 -0.32368 Alpha occ. eigenvalues -- -0.32049 -0.29988 -0.28670 Alpha virt. eigenvalues -- -0.02229 0.01199 0.02368 0.03073 0.04385 Alpha virt. eigenvalues -- 0.05772 0.06032 0.08569 0.08714 0.10843 Alpha virt. eigenvalues -- 0.12744 0.13405 0.14656 0.15109 0.15714 Alpha virt. eigenvalues -- 0.16511 0.17237 0.17980 0.18208 0.18808 Alpha virt. eigenvalues -- 0.19823 0.20105 0.20377 0.20744 0.21367 Alpha virt. eigenvalues -- 0.21576 0.22160 0.22532 0.22749 0.23054 Alpha virt. eigenvalues -- 0.23759 0.24250 0.25112 0.25528 0.26258 Alpha virt. eigenvalues -- 0.27432 0.27951 0.28160 0.28808 0.30034 Alpha virt. eigenvalues -- 0.30143 0.31124 0.31914 0.32302 0.33268 Alpha virt. eigenvalues -- 0.34065 0.35085 0.35604 0.36053 0.37089 Alpha virt. eigenvalues -- 0.38009 0.38280 0.39381 0.40193 0.41499 Alpha virt. eigenvalues -- 0.42038 0.43873 0.44471 0.45218 0.45905 Alpha virt. eigenvalues -- 0.48709 0.49086 0.49926 0.51898 0.52990 Alpha virt. eigenvalues -- 0.54059 0.54583 0.54928 0.55753 0.56445 Alpha virt. eigenvalues -- 0.57015 0.57847 0.58215 0.58393 0.59241 Alpha virt. eigenvalues -- 0.59437 0.59913 0.60404 0.61280 0.61569 Alpha virt. eigenvalues -- 0.62031 0.62328 0.62684 0.63457 0.63651 Alpha virt. eigenvalues -- 0.63708 0.64156 0.64375 0.65016 0.65210 Alpha virt. eigenvalues -- 0.65466 0.65712 0.66137 0.67391 0.67772 Alpha virt. eigenvalues -- 0.68704 0.69111 0.70119 0.70552 0.71086 Alpha virt. eigenvalues -- 0.71183 0.71776 0.72198 0.73379 0.73890 Alpha virt. eigenvalues -- 0.75381 0.75647 0.75790 0.77015 0.77669 Alpha virt. eigenvalues -- 0.78014 0.79042 0.79507 0.80708 0.81993 Alpha virt. eigenvalues -- 0.82365 0.82788 0.83516 0.83942 0.84187 Alpha virt. eigenvalues -- 0.84653 0.85038 0.85095 0.85676 0.86802 Alpha virt. eigenvalues -- 0.87248 0.87432 0.87601 0.88108 0.89066 Alpha virt. eigenvalues -- 0.89225 0.89379 0.90100 0.90675 0.91419 Alpha virt. eigenvalues -- 0.92004 0.92400 0.93003 0.93312 0.94084 Alpha virt. eigenvalues -- 0.94446 0.94651 0.95657 0.96175 0.97088 Alpha virt. eigenvalues -- 0.97888 0.98067 0.99218 0.99721 0.99984 Alpha virt. eigenvalues -- 1.01002 1.01967 1.02186 1.03491 1.04112 Alpha virt. eigenvalues -- 1.05527 1.06359 1.07429 1.07591 1.07910 Alpha virt. eigenvalues -- 1.08835 1.10576 1.12468 1.14012 1.15580 Alpha virt. eigenvalues -- 1.16301 1.16765 1.17006 1.17683 1.18787 Alpha virt. eigenvalues -- 1.19683 1.20819 1.22262 1.23055 1.23757 Alpha virt. eigenvalues -- 1.25132 1.25859 1.26560 1.26886 1.28410 Alpha virt. eigenvalues -- 1.28923 1.29490 1.30666 1.32962 1.33650 Alpha virt. eigenvalues -- 1.34051 1.34894 1.35438 1.36888 1.38092 Alpha virt. eigenvalues -- 1.39722 1.40048 1.40706 1.41940 1.42170 Alpha virt. eigenvalues -- 1.43016 1.43302 1.44157 1.44663 1.45001 Alpha virt. eigenvalues -- 1.45152 1.45975 1.46817 1.47148 1.48805 Alpha virt. eigenvalues -- 1.49356 1.49764 1.50353 1.52031 1.53275 Alpha virt. eigenvalues -- 1.53548 1.54892 1.56088 1.56541 1.57175 Alpha virt. eigenvalues -- 1.57821 1.58720 1.59089 1.60194 1.60836 Alpha virt. eigenvalues -- 1.61727 1.63811 1.65710 1.66703 1.68885 Alpha virt. eigenvalues -- 1.70417 1.72851 1.73657 1.74390 1.76027 Alpha virt. eigenvalues -- 1.76534 1.79952 1.81819 1.82152 1.82781 Alpha virt. eigenvalues -- 1.83586 1.84356 1.84915 1.85914 1.86699 Alpha virt. eigenvalues -- 1.87127 1.87334 1.88727 1.88953 1.89935 Alpha virt. eigenvalues -- 1.90206 1.91095 1.91961 1.93101 1.93627 Alpha virt. eigenvalues -- 1.93988 1.94885 1.95544 1.96711 1.97762 Alpha virt. eigenvalues -- 1.98758 1.98936 2.00021 2.00525 2.00782 Alpha virt. eigenvalues -- 2.01077 2.01324 2.01825 2.02308 2.03363 Alpha virt. eigenvalues -- 2.03625 2.04001 2.04361 2.05094 2.05557 Alpha virt. eigenvalues -- 2.07392 2.07987 2.08932 2.10058 2.12004 Alpha virt. eigenvalues -- 2.12402 2.13534 2.13939 2.14163 2.15066 Alpha virt. eigenvalues -- 2.16397 2.16996 2.17449 2.18316 2.18488 Alpha virt. eigenvalues -- 2.18810 2.20651 2.21276 2.22355 2.23056 Alpha virt. eigenvalues -- 2.23756 2.25214 2.28106 2.29055 2.29832 Alpha virt. eigenvalues -- 2.30176 2.31163 2.31903 2.33685 2.34089 Alpha virt. eigenvalues -- 2.34733 2.35179 2.35930 2.36716 2.37227 Alpha virt. eigenvalues -- 2.37770 2.39101 2.39603 2.39944 2.40697 Alpha virt. eigenvalues -- 2.41759 2.41944 2.43174 2.43438 2.44240 Alpha virt. eigenvalues -- 2.46516 2.46620 2.47433 2.47536 2.48307 Alpha virt. eigenvalues -- 2.48403 2.50273 2.51160 2.51905 2.53047 Alpha virt. eigenvalues -- 2.54374 2.55644 2.56019 2.56507 2.57199 Alpha virt. eigenvalues -- 2.57775 2.58332 2.58880 2.60127 2.60953 Alpha virt. eigenvalues -- 2.62715 2.64287 2.64629 2.65008 2.66033 Alpha virt. eigenvalues -- 2.66316 2.67225 2.68796 2.69419 2.70195 Alpha virt. eigenvalues -- 2.70830 2.72019 2.72460 2.72997 2.73290 Alpha virt. eigenvalues -- 2.73733 2.75996 2.76199 2.77449 2.77773 Alpha virt. eigenvalues -- 2.78953 2.80493 2.81799 2.82559 2.82973 Alpha virt. eigenvalues -- 2.84814 2.85073 2.87227 2.88688 2.89266 Alpha virt. eigenvalues -- 2.90340 2.91109 2.92043 2.93585 2.95530 Alpha virt. eigenvalues -- 2.96788 2.98340 2.98997 3.00309 3.01672 Alpha virt. eigenvalues -- 3.03570 3.04369 3.09073 3.11003 3.13012 Alpha virt. eigenvalues -- 3.13285 3.14020 3.15306 3.15836 3.20029 Alpha virt. eigenvalues -- 3.21094 3.24855 3.25199 3.26800 3.28671 Alpha virt. eigenvalues -- 3.30221 3.32083 3.33404 3.36361 3.40273 Alpha virt. eigenvalues -- 3.43148 3.44030 3.45706 3.47022 3.53002 Alpha virt. eigenvalues -- 3.54098 3.55121 3.55719 3.56422 3.58605 Alpha virt. eigenvalues -- 3.59485 3.63860 3.65273 3.83480 3.86899 Alpha virt. eigenvalues -- 3.91318 4.01569 4.09618 4.11401 4.11786 Alpha virt. eigenvalues -- 4.15636 4.16692 4.18877 4.20663 4.20965 Alpha virt. eigenvalues -- 4.24433 4.28403 4.30476 4.32577 4.36609 Alpha virt. eigenvalues -- 4.39480 4.43801 4.46143 4.48588 4.49885 Alpha virt. eigenvalues -- 4.51199 4.53367 4.58880 4.69703 4.70379 Alpha virt. eigenvalues -- 4.74081 4.81728 4.92548 4.97550 5.36561 Alpha virt. eigenvalues -- 5.80458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.322423 -0.000075 0.000000 -0.000372 -0.000009 -0.000003 2 F -0.000075 9.093046 0.000000 0.000020 -0.000012 -0.000001 3 F 0.000000 0.000000 9.079184 0.000000 -0.000000 -0.000000 4 O -0.000372 0.000020 0.000000 8.226488 -0.002648 0.002703 5 N -0.000009 -0.000012 -0.000000 -0.002648 6.659789 0.300679 6 N -0.000003 -0.000001 -0.000000 0.002703 0.300679 6.753089 7 N -0.000000 -0.000000 0.000000 -0.000063 -0.077226 -0.068617 8 N -0.085113 -0.000000 0.000000 -0.016261 -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 0.000360 -0.118545 0.491391 11 C 0.000000 -0.000001 -0.000001 0.000767 0.397332 -0.104112 12 C 0.001323 -0.007826 0.000000 -0.058238 0.253537 -0.051185 13 C 0.001248 0.002630 -0.000030 0.235090 -0.050420 -0.002443 14 C -0.053920 -0.008462 0.000000 -0.046280 0.003781 0.000005 15 C 0.000128 -0.000117 -0.000000 -0.006595 -0.000089 0.000000 16 C 0.321454 0.000297 -0.000000 -0.009983 0.000086 -0.000051 17 C 0.310542 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.073779 0.000000 0.000000 0.000442 -0.000001 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004183 0.000000 0.000000 0.000080 -0.000000 -0.000004 21 C 0.000246 -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 -0.063555 0.003561 -0.050184 -0.003819 -0.000025 27 C 0.000003 0.002790 -0.040510 -0.007574 0.000836 0.000020 28 C 0.000000 -0.000053 0.299381 0.000858 -0.000009 0.000001 29 C 0.000000 0.002793 -0.045469 -0.000003 0.000012 0.000000 30 C -0.000001 -0.044022 0.003294 -0.000065 -0.000002 0.000001 31 C -0.000029 0.288119 0.000112 0.003089 -0.001021 -0.000015 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005394 -0.048137 33 H -0.000000 -0.000091 -0.000000 0.000028 -0.043462 0.003497 34 H 0.000976 0.000001 0.000000 0.286669 -0.000781 0.003326 35 H -0.002258 0.017258 0.000000 0.003565 0.000012 -0.000002 36 H -0.028809 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000034 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000051 -0.000000 0.000000 0.000082 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.001005 0.016739 -0.000032 0.000004 42 H -0.000000 -0.000018 -0.001178 0.000000 0.000000 -0.000000 43 H 0.000000 -0.000024 -0.000017 0.000000 0.000000 0.000000 44 H 0.000101 0.016009 -0.000000 0.003324 -0.031801 0.002947 45 H -0.000838 0.000138 -0.000000 -0.002294 -0.033752 0.005058 46 H 0.000133 -0.000005 0.000000 0.012208 -0.000002 -0.000000 47 H 0.002938 -0.000002 0.000000 0.000183 0.000001 0.000000 48 H -0.000243 0.000050 -0.000000 0.000037 0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.085113 -0.000000 -0.000000 0.000000 0.001323 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.007826 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000063 -0.016261 -0.000000 0.000360 0.000767 -0.058238 5 N -0.077226 -0.000002 -0.000000 -0.118545 0.397332 0.253537 6 N -0.068617 -0.000052 -0.000000 0.491391 -0.104112 -0.051185 7 N 6.715400 0.000000 0.000000 0.466398 0.523865 0.005763 8 N 0.000000 6.921214 -0.000000 0.000000 -0.000003 -0.005911 9 N 0.000000 -0.000000 6.653051 -0.000000 -0.000000 0.000000 10 C 0.466398 0.000000 -0.000000 4.664859 -0.117866 0.007727 11 C 0.523865 -0.000003 -0.000000 -0.117866 4.664529 -0.037568 12 C 0.005763 -0.005911 0.000000 0.007727 -0.037568 5.022034 13 C 0.000029 -0.002652 -0.000000 0.000278 -0.003903 0.341087 14 C 0.000000 -0.058308 0.000000 0.000005 0.000121 -0.065762 15 C 0.000000 -0.005102 -0.000000 -0.000000 -0.000000 0.004871 16 C -0.000000 0.427976 0.000000 0.000001 -0.000009 -0.008132 17 C 0.000000 -0.101064 -0.000000 0.000000 0.000000 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-0.000031 35 H 0.000002 0.000908 0.000141 0.004913 -0.003102 -0.003444 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 0.000060 0.000003 0.000003 42 H -0.005403 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.554019 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.552184 -0.021007 -0.000013 -0.000000 -0.000006 45 H -0.000000 -0.021007 0.545686 -0.000009 -0.000003 -0.000004 46 H 0.000000 -0.000013 -0.000009 0.566816 -0.027461 -0.026062 47 H -0.000000 -0.000000 -0.000003 -0.027461 0.578873 -0.026829 48 H -0.000000 -0.000006 -0.000004 -0.026062 -0.026829 0.571285 Mulliken charges: 1 1 S 0.279856 2 F -0.298873 3 F -0.297324 4 O -0.592037 5 N -0.257828 6 N -0.288070 7 N -0.493707 8 N -0.507571 9 N -0.491674 10 C 0.198147 11 C 0.273414 12 C -0.076282 13 C 0.269842 14 C -0.121191 15 C -0.309393 16 C 0.085724 17 C -0.343252 18 C 0.255513 19 C 0.232794 20 C 0.096541 21 C -0.133981 22 C -0.093113 23 C 0.081802 24 C -0.089616 25 C -0.124320 26 C -0.011919 27 C -0.161811 28 C 0.345577 29 C -0.147859 30 C -0.137659 31 C 0.303310 32 H 0.130272 33 H 0.155815 34 H 0.337508 35 H 0.133049 36 H 0.172497 37 H 0.124101 38 H 0.137775 39 H 0.137557 40 H 0.132596 41 H 0.143631 42 H 0.134287 43 H 0.136735 44 H 0.151659 45 H 0.152986 46 H 0.129205 47 H 0.120715 48 H 0.124575 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.279856 2 F -0.298873 3 F -0.297324 4 O -0.254529 5 N -0.257828 6 N -0.288070 7 N -0.493707 8 N -0.507571 9 N -0.491674 10 C 0.328418 11 C 0.429229 12 C 0.228363 13 C 0.269842 14 C 0.011858 15 C 0.065102 16 C 0.085724 17 C -0.170755 18 C 0.255513 19 C 0.232794 20 C 0.096541 21 C -0.009880 22 C 0.044662 23 C 0.081802 24 C 0.047941 25 C 0.008276 26 C -0.011919 27 C -0.018180 28 C 0.345577 29 C -0.013572 30 C -0.000924 31 C 0.303310 Electronic spatial extent (au): = 99887.2864 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5239 Y= 0.7769 Z= -3.0714 Tot= 10.9904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.8475 YY= -190.1671 ZZ= -229.6739 XY= -85.9692 XZ= -80.1631 YZ= -7.5017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7154 YY= 16.3958 ZZ= -23.1111 XY= -85.9692 XZ= -80.1631 YZ= -7.5017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -285.9482 YYY= -4977.6682 ZZZ= -3848.8151 XYY= -898.0280 XXY= -1671.2834 XXZ= -1200.6983 XZZ= -908.4919 YZZ= -1555.3304 YYZ= -1192.9359 XYZ= -497.1710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4084.9865 YYYY= -91347.5367 ZZZZ= -58177.4180 XXXY= -2125.4262 XXXZ= -2731.4923 YYYX= -10615.5123 YYYZ= -26810.6343 ZZZX= -11510.7516 ZZZY= -23802.6059 XXYY= -16062.7456 XXZZ= -10738.6896 YYZZ= -21580.7987 XXYZ= -8418.9531 YYXZ= -4459.8228 ZZXY= -4879.5380 N-N= 3.121864083636D+03 E-N=-1.044415058778D+04 KE= 1.781629284397D+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 0.000915270 -0.000513515 0.000495597 2 9 0.001144849 -0.000352828 -0.000537658 3 9 0.002690106 -0.000813698 -0.001467557 4 8 0.003139322 0.000067505 0.000788778 5 7 0.001340357 0.001986411 -0.001898389 6 7 0.000701047 0.001211737 -0.001078598 7 7 0.002595755 0.000108144 0.001182036 8 7 0.001882349 0.000184409 -0.000561732 9 7 0.000989929 -0.000512238 0.000834615 10 6 0.002323668 0.000099611 0.001542500 11 6 -0.004879881 -0.002508902 -0.000250087 12 6 -0.002530194 -0.000949485 -0.000179711 13 6 -0.002082692 0.000668631 -0.000856028 14 6 -0.000043379 0.000360115 0.000113972 15 6 0.000166732 0.000192897 -0.000167676 16 6 -0.001627160 0.000421949 0.000186596 17 6 -0.000076671 -0.000043030 -0.000070401 18 6 -0.000488501 0.000260355 -0.000076860 19 6 -0.001472924 0.000820133 -0.001374193 20 6 -0.000300272 -0.000004673 -0.000211859 21 6 -0.000705144 0.000466364 0.000789769 22 6 -0.000130149 -0.000076145 0.001321892 23 6 -0.000312703 0.000168398 -0.000227043 24 6 0.001453732 -0.000518858 -0.000647079 25 6 0.000459944 -0.000067652 -0.000259421 26 6 -0.000156361 0.000206988 0.000406264 27 6 0.000507938 0.000168263 -0.000381168 28 6 -0.003253155 0.000917413 0.001982316 29 6 0.000444009 -0.000119925 -0.000298384 30 6 -0.000145514 0.000023217 0.000037674 31 6 -0.000790857 0.000257125 0.000382878 32 1 0.000313015 0.000011978 0.000215954 33 1 -0.000247657 -0.000113758 0.000308547 34 1 -0.001546216 -0.001365699 0.000573017 35 1 0.000345186 -0.000311185 0.000134751 36 1 -0.000344552 0.000148495 0.000056580 37 1 0.000201519 -0.000299656 0.000123621 38 1 -0.000469595 0.000196015 -0.000131265 39 1 -0.000122623 0.000030870 -0.000398404 40 1 0.000300611 -0.000270395 0.000089336 41 1 -0.000052527 -0.000158312 -0.000435858 42 1 -0.000335666 0.000144269 -0.000041609 43 1 0.000207346 -0.000014000 -0.000194337 44 1 0.000452765 -0.000193445 0.000450335 45 1 -0.000423569 0.000193692 -0.000317751 46 1 -0.000046056 -0.000378546 0.000058168 47 1 0.000198403 0.000303171 0.000036865 48 1 -0.000189832 -0.000032212 -0.000048991 ------------------------------------------------------------------- Cartesian Forces: Max 0.004879881 RMS 0.000986958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004211258 RMS 0.000626542 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=-6.19852248D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04928436 RMS(Int)= 0.00047915 Iteration 2 RMS(Cart)= 0.00082216 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28468 -0.00048 0.00000 -0.00155 -0.00155 3.28313 R2 3.25005 -0.00068 0.00000 -0.00214 -0.00215 3.24790 R3 2.56806 -0.00130 0.00000 -0.00244 -0.00244 2.56561 R4 2.53473 0.00316 0.00000 0.00554 0.00554 2.54027 R5 2.65062 0.00227 0.00000 0.00501 0.00501 2.65562 R6 1.84008 0.00122 0.00000 0.00232 0.00232 1.84240 R7 2.55446 0.00154 0.00000 0.00251 0.00251 2.55697 R8 2.54578 -0.00269 0.00000 -0.00503 -0.00504 2.54074 R9 2.72961 0.00225 0.00000 0.00577 0.00577 2.73538 R10 2.48877 0.00026 0.00000 0.00046 0.00046 2.48924 R11 2.56688 0.00013 0.00000 0.00055 0.00055 2.56743 R12 2.48499 0.00421 0.00000 0.00679 0.00679 2.49178 R13 2.45441 0.00074 0.00000 0.00114 0.00115 2.45556 R14 2.61004 0.00047 0.00000 0.00104 0.00104 2.61107 R15 2.18581 0.00139 0.00000 0.00107 0.00107 2.18688 R16 2.04193 0.00038 0.00000 0.00105 0.00105 2.04298 R17 2.04214 -0.00013 0.00000 -0.00037 -0.00037 2.04176 R18 2.93377 -0.00013 0.00000 -0.00049 -0.00049 2.93328 R19 2.06095 -0.00058 0.00000 -0.00166 -0.00166 2.05929 R20 2.05937 -0.00029 0.00000 -0.00084 -0.00084 2.05853 R21 2.95536 -0.00077 0.00000 -0.00291 -0.00291 2.95245 R22 2.88256 0.00062 0.00000 0.00206 0.00206 2.88461 R23 2.90065 0.00000 0.00000 0.00001 0.00001 2.90066 R24 2.84695 -0.00019 0.00000 -0.00058 -0.00058 2.84637 R25 2.06457 -0.00048 0.00000 -0.00139 -0.00139 2.06318 R26 2.06145 0.00018 0.00000 0.00051 0.00051 2.06195 R27 2.06412 -0.00033 0.00000 -0.00094 -0.00094 2.06318 R28 2.06228 0.00004 0.00000 0.00012 0.00012 2.06240 R29 2.57674 0.00012 0.00000 0.00021 0.00021 2.57695 R30 2.03909 0.00019 0.00000 0.00053 0.00053 2.03963 R31 2.78484 -0.00010 0.00000 -0.00027 -0.00027 2.78457 R32 2.71176 -0.00078 0.00000 -0.00194 -0.00194 2.70982 R33 2.64196 0.00091 0.00000 0.00197 0.00197 2.64393 R34 2.64039 0.00108 0.00000 0.00234 0.00234 2.64272 R35 2.61446 -0.00018 0.00000 -0.00036 -0.00036 2.61409 R36 2.04912 -0.00024 0.00000 -0.00067 -0.00067 2.04845 R37 2.64078 0.00088 0.00000 0.00192 0.00192 2.64270 R38 2.04817 -0.00005 0.00000 -0.00015 -0.00015 2.04801 R39 2.63924 0.00071 0.00000 0.00154 0.00154 2.64078 R40 2.61636 -0.00029 0.00000 -0.00060 -0.00060 2.61575 R41 2.04822 0.00003 0.00000 0.00008 0.00008 2.04830 R42 2.04636 -0.00005 0.00000 -0.00013 -0.00013 2.04623 R43 2.63086 0.00052 0.00000 0.00113 0.00113 2.63199 R44 2.63138 0.00004 0.00000 0.00012 0.00012 2.63150 R45 2.61581 -0.00020 0.00000 -0.00042 -0.00042 2.61538 R46 2.04351 -0.00012 0.00000 -0.00035 -0.00035 2.04317 R47 2.61453 -0.00016 0.00000 -0.00037 -0.00037 2.61417 R48 2.62480 -0.00020 0.00000 -0.00045 -0.00045 2.62435 R49 2.04683 0.00005 0.00000 0.00014 0.00014 2.04696 R50 2.61140 0.00020 0.00000 0.00042 0.00042 2.61182 R51 2.04747 -0.00009 0.00000 -0.00025 -0.00025 2.04723 A1 1.56052 0.00031 0.00000 0.00079 0.00080 1.56132 A2 1.87404 -0.00151 0.00000 -0.00937 -0.00937 1.86466 A3 1.90944 -0.00039 0.00000 -0.00234 -0.00235 1.90709 A4 2.10201 0.00151 0.00000 0.00643 0.00643 2.10844 A5 2.27093 -0.00112 0.00000 -0.00406 -0.00406 2.26687 A6 1.78823 0.00197 0.00000 0.00730 0.00730 1.79553 A7 1.78706 0.00076 0.00000 0.00466 0.00466 1.79171 A8 1.96226 -0.00083 0.00000 -0.00289 -0.00289 1.95937 A9 2.01023 -0.00203 0.00000 -0.00835 -0.00835 2.00189 A10 2.12337 0.00099 0.00000 0.00406 0.00405 2.12743 A11 2.14956 0.00103 0.00000 0.00430 0.00430 2.15386 A12 1.92981 -0.00031 0.00000 -0.00126 -0.00126 1.92855 A13 2.14564 -0.00018 0.00000 -0.00146 -0.00146 2.14418 A14 2.20772 0.00049 0.00000 0.00271 0.00271 2.21043 A15 1.96745 -0.00081 0.00000 -0.00332 -0.00333 1.96412 A16 1.90700 -0.00013 0.00000 -0.00370 -0.00370 1.90330 A17 1.84983 0.00066 0.00000 0.00637 0.00638 1.85621 A18 1.92221 0.00054 0.00000 0.00188 0.00187 1.92408 A19 1.91647 0.00007 0.00000 0.00157 0.00158 1.91805 A20 1.89859 -0.00032 0.00000 -0.00274 -0.00274 1.89585 A21 1.92119 0.00001 0.00000 -0.00306 -0.00310 1.91809 A22 1.92370 -0.00071 0.00000 -0.00732 -0.00736 1.91634 A23 1.86440 0.00058 0.00000 0.00783 0.00784 1.87224 A24 1.91516 -0.00005 0.00000 -0.00325 -0.00328 1.91188 A25 1.91163 -0.00035 0.00000 0.00033 0.00034 1.91197 A26 1.92723 0.00053 0.00000 0.00577 0.00578 1.93300 A27 1.94406 0.00045 0.00000 0.00091 0.00089 1.94495 A28 1.93430 -0.00126 0.00000 -0.00983 -0.00983 1.92447 A29 1.88282 0.00038 0.00000 0.00453 0.00454 1.88735 A30 1.90901 0.00051 0.00000 0.00089 0.00088 1.90989 A31 1.90382 -0.00039 0.00000 0.00041 0.00040 1.90421 A32 1.88862 0.00031 0.00000 0.00335 0.00336 1.89199 A33 1.91899 0.00039 0.00000 0.00313 0.00313 1.92212 A34 1.93020 -0.00038 0.00000 -0.00339 -0.00339 1.92681 A35 1.93257 0.00008 0.00000 0.00089 0.00089 1.93346 A36 1.89841 -0.00009 0.00000 -0.00133 -0.00133 1.89708 A37 1.89325 -0.00002 0.00000 0.00192 0.00191 1.89516 A38 1.88953 0.00001 0.00000 -0.00122 -0.00123 1.88830 A39 1.98287 0.00026 0.00000 0.00121 0.00120 1.98408 A40 2.13324 0.00104 0.00000 0.00416 0.00414 2.13738 A41 2.16676 -0.00129 0.00000 -0.00514 -0.00516 2.16160 A42 1.92869 -0.00017 0.00000 -0.00097 -0.00097 1.92772 A43 2.11296 -0.00024 0.00000 -0.00148 -0.00148 2.11148 A44 2.24124 0.00041 0.00000 0.00253 0.00253 2.24377 A45 1.99036 0.00044 0.00000 0.00186 0.00186 1.99222 A46 2.08556 -0.00014 0.00000 -0.00059 -0.00059 2.08497 A47 2.20715 -0.00030 0.00000 -0.00124 -0.00124 2.20591 A48 2.11470 -0.00035 0.00000 -0.00147 -0.00147 2.11323 A49 2.09345 -0.00009 0.00000 -0.00041 -0.00041 2.09304 A50 2.07503 0.00044 0.00000 0.00189 0.00189 2.07691 A51 2.10851 -0.00028 0.00000 -0.00111 -0.00111 2.10740 A52 2.09567 0.00040 0.00000 0.00219 0.00219 2.09786 A53 2.07882 -0.00012 0.00000 -0.00103 -0.00103 2.07779 A54 2.09188 -0.00050 0.00000 -0.00211 -0.00211 2.08977 A55 2.10216 -0.00028 0.00000 -0.00226 -0.00226 2.09990 A56 2.08910 0.00078 0.00000 0.00437 0.00437 2.09347 A57 2.09458 -0.00039 0.00000 -0.00163 -0.00163 2.09295 A58 2.09797 -0.00069 0.00000 -0.00283 -0.00283 2.09514 A59 2.09063 0.00108 0.00000 0.00445 0.00445 2.09509 A60 2.09347 -0.00077 0.00000 -0.00336 -0.00336 2.09011 A61 2.08903 0.00081 0.00000 0.00430 0.00430 2.09333 A62 2.10068 -0.00004 0.00000 -0.00095 -0.00095 2.09973 A63 2.10678 0.00003 0.00000 0.00025 0.00025 2.10703 A64 2.08043 0.00039 0.00000 0.00241 0.00241 2.08284 A65 2.09596 -0.00042 0.00000 -0.00267 -0.00267 2.09329 A66 2.10358 0.00082 0.00000 0.00322 0.00322 2.10680 A67 2.13583 -0.00027 0.00000 -0.00115 -0.00115 2.13468 A68 2.04359 -0.00055 0.00000 -0.00203 -0.00203 2.04156 A69 2.09236 0.00002 0.00000 0.00017 0.00017 2.09253 A70 2.08746 0.00034 0.00000 0.00210 0.00210 2.08956 A71 2.10334 -0.00036 0.00000 -0.00224 -0.00225 2.10109 A72 2.07182 -0.00053 0.00000 -0.00209 -0.00209 2.06972 A73 2.07422 0.00010 0.00000 0.00043 0.00043 2.07465 A74 2.13715 0.00043 0.00000 0.00166 0.00166 2.13881 A75 2.06415 -0.00031 0.00000 -0.00150 -0.00150 2.06265 A76 2.09424 0.00052 0.00000 0.00306 0.00306 2.09730 A77 2.12480 -0.00022 0.00000 -0.00156 -0.00156 2.12324 A78 2.07865 0.00005 0.00000 0.00022 0.00022 2.07887 A79 2.12529 -0.00030 0.00000 -0.00182 -0.00182 2.12346 A80 2.07925 0.00025 0.00000 0.00160 0.00160 2.08085 A81 2.07981 -0.00037 0.00000 -0.00155 -0.00155 2.07826 A82 2.05290 0.00003 0.00000 0.00007 0.00007 2.05296 A83 2.15047 0.00034 0.00000 0.00147 0.00147 2.15195 A84 3.13959 0.00010 0.00000 0.00585 0.00585 3.14544 A85 3.14457 -0.00012 0.00000 -0.00732 -0.00732 3.13725 D1 -0.00123 -0.00002 0.00000 -0.00252 -0.00253 -0.00376 D2 3.11466 0.00008 0.00000 0.00685 0.00688 3.12154 D3 0.00742 0.00002 0.00000 0.00152 0.00152 0.00894 D4 -3.11022 -0.00006 0.00000 -0.00194 -0.00193 -3.11215 D5 1.17304 0.00076 0.00000 0.04826 0.04827 1.22131 D6 -0.94187 0.00128 0.00000 0.05908 0.05906 -0.88281 D7 -3.03606 0.00069 0.00000 0.05155 0.05156 -2.98451 D8 0.00367 0.00000 0.00000 -0.00021 -0.00021 0.00347 D9 3.10638 -0.00002 0.00000 0.00036 0.00036 3.10674 D10 -0.00550 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-0.00160 0.00976 D29 3.13798 0.00002 0.00000 0.00074 0.00075 3.13873 D30 0.87194 0.00085 0.00000 0.05833 0.05833 0.93028 D31 2.99195 -0.00006 0.00000 0.04514 0.04514 3.03709 D32 -1.17297 0.00034 0.00000 0.05042 0.05042 -1.12255 D33 3.00668 0.00050 0.00000 0.05261 0.05261 3.05929 D34 -1.15650 -0.00041 0.00000 0.03942 0.03942 -1.11709 D35 0.96176 -0.00001 0.00000 0.04470 0.04470 1.00646 D36 -1.18614 0.00048 0.00000 0.05139 0.05139 -1.13475 D37 0.93387 -0.00043 0.00000 0.03819 0.03819 0.97206 D38 3.05213 -0.00003 0.00000 0.04348 0.04348 3.09560 D39 -1.03220 -0.00044 0.00000 -0.02433 -0.02432 -1.05652 D40 1.09747 -0.00035 0.00000 -0.02944 -0.02942 1.06805 D41 -3.12107 -0.00047 0.00000 -0.02825 -0.02823 3.13388 D42 3.13249 0.00004 0.00000 -0.01368 -0.01369 3.11880 D43 -1.02102 0.00013 0.00000 -0.01879 -0.01879 -1.03982 D44 1.04362 0.00001 0.00000 -0.01759 -0.01761 1.02601 D45 1.02362 0.00016 0.00000 -0.01567 -0.01568 1.00795 D46 -3.12989 0.00025 0.00000 -0.02078 -0.02078 3.13252 D47 -1.06524 0.00013 0.00000 -0.01959 -0.01960 -1.08484 D48 -0.02402 0.00000 0.00000 0.02239 0.02241 -0.00162 D49 3.13876 -0.00002 0.00000 0.02045 0.02046 -3.12396 D50 2.05626 0.00016 0.00000 0.02342 0.02342 2.07968 D51 -1.06414 0.00013 0.00000 0.02148 0.02147 -1.04266 D52 -2.11596 0.00020 0.00000 0.02326 0.02325 -2.09270 D53 1.04683 0.00018 0.00000 0.02132 0.02131 1.06814 D54 0.99416 -0.00033 0.00000 0.00238 0.00238 0.99655 D55 3.09096 -0.00043 0.00000 0.00058 0.00058 3.09153 D56 -1.09771 -0.00061 0.00000 -0.00259 -0.00259 -1.10031 D57 -1.15008 0.00061 0.00000 0.01361 0.01362 -1.13646 D58 0.94672 0.00051 0.00000 0.01181 0.01181 0.95853 D59 3.04123 0.00033 0.00000 0.00864 0.00864 3.04987 D60 3.07053 0.00017 0.00000 0.00880 0.00881 3.07934 D61 -1.11585 0.00006 0.00000 0.00700 0.00700 -1.10886 D62 0.97866 -0.00011 0.00000 0.00383 0.00383 0.98249 D63 2.37697 0.00008 0.00000 0.02420 0.02419 2.40116 D64 -0.79307 0.00022 0.00000 0.03469 0.03468 -0.75839 D65 -1.75618 0.00016 0.00000 0.01937 0.01938 -1.73680 D66 1.35696 0.00030 0.00000 0.02987 0.02987 1.38683 D67 0.31586 0.00016 0.00000 0.02232 0.02232 0.33818 D68 -2.85418 0.00030 0.00000 0.03281 0.03281 -2.82138 D69 -0.01204 -0.00001 0.00000 -0.00033 -0.00034 -0.01238 D70 -3.13743 -0.00005 0.00000 -0.00289 -0.00289 -3.14032 D71 3.10336 0.00006 0.00000 0.00336 0.00337 3.10673 D72 -0.02203 0.00002 0.00000 0.00081 0.00082 -0.02121 D73 2.84289 -0.00002 0.00000 -0.00024 -0.00023 2.84266 D74 -0.30290 0.00001 0.00000 0.00137 0.00137 -0.30153 D75 -0.31570 0.00003 0.00000 0.00246 0.00246 -0.31324 D76 2.82169 0.00006 0.00000 0.00407 0.00407 2.82576 D77 3.12498 0.00005 0.00000 0.00232 0.00232 3.12730 D78 -0.03731 0.00011 0.00000 0.00509 0.00509 -0.03222 D79 -0.01245 0.00002 0.00000 0.00073 0.00073 -0.01172 D80 3.10844 0.00008 0.00000 0.00350 0.00350 3.11194 D81 -3.12799 -0.00005 0.00000 -0.00262 -0.00262 -3.13060 D82 0.00774 -0.00009 0.00000 -0.00400 -0.00400 0.00374 D83 0.00950 -0.00003 0.00000 -0.00105 -0.00105 0.00845 D84 -3.13796 -0.00006 0.00000 -0.00243 -0.00244 -3.14039 D85 0.00644 0.00001 0.00000 0.00039 0.00039 0.00683 D86 3.13831 0.00003 0.00000 0.00114 0.00113 3.13945 D87 -3.11464 -0.00006 0.00000 -0.00239 -0.00239 -3.11703 D88 0.01723 -0.00004 0.00000 -0.00164 -0.00164 0.01559 D89 3.14143 -0.00003 0.00000 -0.00127 -0.00127 3.14016 D90 0.00265 -0.00003 0.00000 -0.00122 -0.00122 0.00144 D91 0.00949 -0.00004 0.00000 -0.00197 -0.00197 0.00752 D92 -3.12929 -0.00004 0.00000 -0.00192 -0.00192 -3.13121 D93 3.13886 0.00002 0.00000 0.00095 0.00095 3.13981 D94 -0.00076 0.00005 0.00000 0.00237 0.00237 0.00161 D95 -0.00556 0.00002 0.00000 0.00090 0.00090 -0.00466 D96 3.13800 0.00005 0.00000 0.00232 0.00232 3.14033 D97 -0.00059 0.00001 0.00000 0.00024 0.00024 -0.00036 D98 -3.13627 0.00004 0.00000 0.00162 0.00161 -3.13466 D99 3.13901 -0.00003 0.00000 -0.00119 -0.00118 3.13783 D100 0.00334 0.00000 0.00000 0.00019 0.00019 0.00353 D101 -3.12329 -0.00003 0.00000 -0.00168 -0.00168 -3.12497 D102 0.01154 0.00010 0.00000 0.00396 0.00397 0.01551 D103 -0.00180 -0.00000 0.00000 0.00017 0.00017 -0.00163 D104 3.13303 0.00013 0.00000 0.00581 0.00582 3.13885 D105 -0.01582 0.00008 0.00000 0.00344 0.00344 -0.01238 D106 3.12174 0.00004 0.00000 0.00176 0.00176 3.12350 D107 -3.13691 0.00004 0.00000 0.00150 0.00150 -3.13541 D108 0.00066 0.00000 0.00000 -0.00018 -0.00018 0.00047 D109 -3.13993 -0.00003 0.00000 -0.00116 -0.00116 -3.14109 D110 0.00179 0.00000 0.00000 -0.00012 -0.00012 0.00166 D111 0.00849 -0.00016 0.00000 -0.00687 -0.00686 0.00162 D112 -3.13298 -0.00013 0.00000 -0.00583 -0.00582 -3.13881 D113 3.14122 0.00003 0.00000 0.00111 0.00111 -3.14085 D114 -0.00179 0.00004 0.00000 0.00160 0.00160 -0.00019 D115 -0.00049 0.00000 0.00000 0.00007 0.00007 -0.00042 D116 3.13968 0.00001 0.00000 0.00055 0.00055 3.14023 D117 -0.00068 -0.00000 0.00000 -0.00007 -0.00007 -0.00075 D118 -3.14119 -0.00002 0.00000 -0.00070 -0.00070 3.14129 D119 -3.14083 -0.00001 0.00000 -0.00057 -0.00057 -3.14140 D120 0.00184 -0.00003 0.00000 -0.00120 -0.00120 0.00065 D121 3.13822 -0.00003 0.00000 -0.00153 -0.00153 3.13669 D122 0.00060 0.00000 0.00000 0.00013 0.00013 0.00073 D123 -0.00442 -0.00002 0.00000 -0.00092 -0.00092 -0.00534 D124 3.14114 0.00002 0.00000 0.00075 0.00075 -3.14130 Item Value Threshold Converged? Maximum Force 0.004211 0.000002 NO RMS Force 0.000627 0.000001 NO Maximum Displacement 0.200866 0.000006 NO RMS Displacement 0.049279 0.000004 NO Predicted change in Energy=-3.232258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994831 7.888696 6.659648 2 9 0 -1.973327 10.859448 2.833556 3 9 0 2.360338 9.364999 -0.051027 4 8 0 1.053127 8.392750 4.469847 5 7 0 1.113099 11.167426 5.104928 6 7 0 2.110827 10.887385 5.974970 7 7 0 2.728858 12.547402 4.582480 8 7 0 -0.498167 7.384233 6.479531 9 7 0 3.805666 4.322005 11.979697 10 6 0 3.053303 11.738334 5.624596 11 6 0 1.505148 12.157385 4.283973 12 6 0 -0.119995 10.409512 5.122190 13 6 0 -0.074867 9.178394 4.177880 14 6 0 -1.373366 8.329576 4.363380 15 6 0 -1.388852 7.115436 3.424373 16 6 0 -1.491013 7.861099 5.790064 17 6 0 -2.200598 7.205778 8.022295 18 6 0 -0.877634 7.011454 7.754753 19 6 0 3.012083 4.777069 11.270918 20 6 0 0.126072 6.445498 8.673210 21 6 0 -0.108230 6.385875 10.051270 22 6 0 0.831816 5.837783 10.905367 23 6 0 2.034129 5.344449 10.388891 24 6 0 2.283640 5.407464 9.015351 25 6 0 1.334572 5.954435 8.169126 26 6 0 0.062124 9.648443 2.732058 27 6 0 1.166874 9.282639 1.966827 28 6 0 1.283660 9.734616 0.663930 29 6 0 0.337067 10.551413 0.071912 30 6 0 -0.769057 10.925262 0.823802 31 6 0 -0.882964 10.470832 2.124095 32 1 0 4.003277 11.782071 6.138807 33 1 0 0.873091 12.557004 3.504106 34 1 0 0.891991 7.978788 5.337725 35 1 0 -2.230919 8.966590 4.137948 36 1 0 -2.746250 6.971247 8.923516 37 1 0 -1.026400 6.785844 10.466036 38 1 0 0.643947 5.796943 11.971940 39 1 0 3.216575 5.025674 8.616935 40 1 0 1.522120 5.998874 7.103600 41 1 0 1.929348 8.647237 2.395645 42 1 0 0.467934 10.883762 -0.950710 43 1 0 -1.544206 11.563242 0.416664 44 1 0 -0.944930 11.066040 4.846574 45 1 0 -0.264556 10.082385 6.151133 46 1 0 -0.504035 6.499451 3.592434 47 1 0 -2.277758 6.507303 3.603314 48 1 0 -1.398092 7.433463 2.380404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.950537 0.000000 3 F 8.711513 5.416166 0.000000 4 O 4.629823 4.233376 4.805452 0.000000 5 N 5.481087 3.844477 5.602519 2.847061 0.000000 6 N 5.960592 5.152628 6.220334 3.099569 1.353091 7 N 7.666732 5.293247 5.633195 4.481282 2.188141 8 N 2.553479 5.248462 7.398828 2.731748 4.335696 9 N 9.341892 12.640681 13.124750 8.974702 10.068374 10 C 7.243685 5.816301 6.190768 4.065352 2.088153 11 C 6.641938 3.985992 5.226949 3.796229 1.344503 12 C 4.121040 2.979115 5.831400 2.422622 1.447499 13 C 4.043350 2.870069 4.883513 1.405295 2.495382 14 C 2.845413 3.016714 5.873638 2.429649 3.845230 15 C 3.693793 3.835140 5.585281 2.947509 5.050015 16 C 1.737356 4.238356 7.156323 2.915180 4.264107 17 C 1.718717 6.350116 9.520657 4.961403 5.931802 18 C 2.539947 6.342380 8.772334 4.052953 5.315702 19 C 8.187127 11.534241 12.233573 7.947655 9.080872 20 C 3.984631 7.615247 9.467193 4.724350 6.000289 21 C 4.700429 8.694069 10.817829 6.043888 6.987215 22 C 6.072528 9.911613 11.611210 6.927681 7.882215 23 C 6.758023 10.176345 11.192101 6.729754 7.916794 24 C 6.290318 9.276879 9.892783 5.575634 7.059656 25 C 4.976306 7.966785 8.958518 4.439511 6.050920 26 C 5.278982 2.370632 3.620454 2.361941 3.007054 27 C 6.425375 3.619173 2.345820 2.658938 3.661010 28 C 7.593520 4.071915 1.344253 4.042122 4.669530 29 C 7.847922 3.613791 2.348684 4.951202 5.129615 30 C 6.944919 2.343866 3.604561 4.798710 4.682862 31 C 5.630156 1.357663 4.058698 3.683670 3.654433 32 H 8.025158 6.891713 6.845109 4.793361 3.130467 33 H 6.834571 3.381335 5.003975 4.278561 2.133345 34 H 4.106456 4.772747 5.754674 0.974957 3.204761 35 H 2.846821 2.313159 6.227831 3.350285 4.118396 36 H 2.455321 7.266576 10.599514 6.024210 6.861786 37 H 4.424883 8.703199 11.345953 6.546821 7.246875 38 H 6.770272 10.769826 12.658150 7.949028 8.730295 39 H 7.114030 9.716762 9.731209 5.763336 7.381051 40 H 4.916438 7.353680 7.951232 3.589882 5.556611 41 H 6.557793 4.507385 2.585950 2.266018 3.789173 42 H 8.881369 4.503445 2.587907 5.994166 6.096512 43 H 7.387926 2.553593 4.505161 5.764239 5.403495 44 H 4.193429 2.269916 6.148563 3.358666 2.076658 45 H 3.539104 3.811829 6.772850 2.723578 2.042007 46 H 4.188301 4.663078 5.448927 2.603687 5.166504 47 H 3.429813 4.430167 6.559922 3.924358 5.955629 48 H 4.590071 3.503372 4.875292 3.360726 5.260380 6 7 8 9 10 6 N 0.000000 7 N 2.253141 0.000000 8 N 4.396988 6.377366 0.000000 9 N 9.057232 11.114652 7.625749 0.000000 10 C 1.317246 1.358624 5.683489 9.795677 0.000000 11 C 2.199822 1.318593 5.622875 11.220951 2.090373 12 C 2.435603 3.602474 3.337320 9.974666 3.476780 13 C 3.305668 4.401680 2.948863 9.975540 4.293219 14 C 4.612939 5.887809 2.477447 10.044466 5.727626 15 C 5.742900 6.913971 3.193675 10.391335 6.778267 16 C 4.708062 6.420826 1.299427 8.882091 5.975880 17 C 6.027782 8.041443 2.304396 7.749347 7.341424 18 C 5.207818 7.329175 1.381721 6.856864 6.506399 19 C 8.136049 10.256387 6.486644 1.157249 8.963362 20 C 5.563283 7.793702 2.466399 5.383446 6.773245 21 C 6.465604 8.713274 3.729088 4.826693 7.631485 22 C 7.172389 9.412579 4.873232 3.506501 8.224236 23 C 7.086094 9.277908 5.084913 2.591215 8.038594 24 C 6.269236 8.415894 4.251641 3.504587 7.222847 25 C 5.454438 7.633824 2.873671 4.826135 6.548447 26 C 4.030960 4.351953 4.414083 11.309460 4.656348 27 C 4.419442 4.465435 5.171151 11.481667 4.792528 28 C 5.497293 5.035415 6.520768 12.794665 5.635134 29 C 6.172940 5.481775 7.196264 13.879195 6.294363 30 C 5.901669 5.384646 6.678288 13.747185 6.190246 31 C 4.895461 4.837464 5.352101 12.526940 5.417958 32 H 2.099684 2.152215 6.302386 9.476689 1.081100 33 H 3.228743 2.146358 6.122994 12.175830 3.149607 34 H 3.217387 4.981636 1.894665 8.122644 4.346004 35 H 5.090664 6.133450 3.315010 10.931859 6.149446 36 H 6.900815 8.939513 3.346267 7.699761 8.200171 37 H 6.843574 9.050620 4.065627 5.631210 8.038077 38 H 8.001749 10.223486 5.830135 3.488835 9.021857 39 H 6.523980 8.549332 4.891891 3.485735 7.351228 40 H 5.051527 7.120076 2.527892 5.639396 6.121550 41 H 4.226436 4.542329 4.915906 10.680929 4.609151 42 H 7.117875 6.204487 8.269735 14.879265 7.116816 43 H 6.686614 6.048278 7.437518 14.654705 6.949122 44 H 3.262337 3.970000 4.052388 10.905577 4.128337 45 H 2.514260 4.183002 2.728084 9.149909 3.745344 46 H 5.636306 6.928889 3.019635 9.677860 6.650581 47 H 6.638490 7.906186 3.494077 10.580518 7.737538 48 H 6.096146 6.930600 4.197038 11.353708 6.990823 11 12 13 14 15 11 C 0.000000 12 C 2.529576 0.000000 13 C 3.373735 1.552226 0.000000 14 C 4.790017 2.544182 1.562370 0.000000 15 C 5.876682 3.917080 2.559321 1.534962 0.000000 16 C 5.450079 2.969875 2.517910 1.506234 2.482528 17 C 7.226757 4.796190 4.815545 3.915980 4.669902 18 C 6.648651 4.364768 4.258413 3.672140 4.361692 19 C 10.274109 8.907367 8.900118 8.920009 9.295400 20 C 7.334365 5.327636 5.264702 4.936872 5.504008 21 C 8.317153 6.362832 6.503537 6.142528 6.788816 22 C 9.177887 7.433155 7.565767 7.339582 7.907531 23 C 9.163293 7.617956 7.597609 7.538488 7.959756 24 C 8.279699 6.778986 6.571422 6.599490 6.903869 25 C 7.321209 5.589928 5.320759 5.240032 5.592642 26 C 3.284136 2.514980 1.526472 2.541899 3.000126 27 C 3.707797 3.589177 2.538020 3.620030 3.654168 28 C 4.361603 4.722480 3.808258 4.766534 4.649996 29 C 4.656717 5.072903 4.349005 5.126289 5.101346 30 C 4.320060 4.377604 3.844904 4.430732 4.654233 31 C 3.634916 3.094262 2.557626 3.136856 3.633913 32 H 3.133994 4.463048 5.220692 6.631753 7.630248 33 H 1.080455 2.866380 3.573178 4.863750 5.893505 34 H 4.352818 2.641778 1.928500 2.490832 3.099765 35 H 4.915352 2.739846 2.166798 1.091789 2.155235 36 H 8.154494 5.759250 5.876125 4.952243 5.666030 37 H 8.572053 6.519910 6.794896 6.304436 7.058684 38 H 10.015075 8.293279 8.526328 8.268856 8.884346 39 H 8.518500 7.234062 6.912588 7.076444 7.248432 40 H 6.773319 5.106492 4.606469 4.617880 4.822570 41 H 4.008350 3.839201 2.734113 3.857565 3.796729 42 H 5.486331 6.119696 5.431883 6.176876 6.065417 43 H 4.960609 5.049895 4.689691 5.105129 5.371538 44 H 2.740518 1.089730 2.183430 2.811630 4.222202 45 H 3.305112 1.089327 2.178739 2.738222 4.183544 46 H 6.043779 4.216185 2.775549 2.167822 1.091139 47 H 6.833528 4.710644 3.509642 2.171706 1.091788 48 H 5.862407 4.243558 2.833131 2.176195 1.091374 16 17 18 19 20 16 C 0.000000 17 C 2.432244 0.000000 18 C 2.226687 1.363662 0.000000 19 C 7.734913 6.604864 5.699631 0.000000 20 C 3.596029 2.532807 1.473531 4.226204 0.000000 21 C 4.716594 3.027703 2.501464 3.716470 1.399108 22 C 5.971237 4.402164 3.771749 2.452001 2.418660 23 C 6.317386 5.195983 4.265671 1.433975 2.792231 24 C 5.538123 4.932392 3.762386 2.452674 2.418611 25 C 4.156830 3.752979 2.486534 3.717707 1.398470 26 C 3.867588 6.250851 5.750159 10.263756 6.749833 27 C 4.868499 7.233390 6.545104 10.501003 7.355829 28 C 6.122591 8.525293 7.897251 11.835240 8.735381 29 C 6.578520 8.991196 8.545926 12.880857 9.533383 30 C 5.879972 8.228133 7.960387 12.698013 9.082001 31 C 4.540899 6.869171 6.608452 11.456644 7.753217 32 H 6.758910 7.935872 7.013797 8.740199 7.066465 33 H 5.732898 7.648348 7.203205 11.199377 8.039165 34 H 2.428409 4.167562 3.147909 7.067430 3.750076 35 H 2.121098 4.264919 4.328420 9.793897 5.699115 36 H 3.490842 1.079324 2.204393 6.594173 2.930750 37 H 4.820451 2.743530 2.724717 4.581742 2.158298 38 H 6.858162 5.067144 4.644880 2.672011 3.401535 39 H 6.179985 5.869601 4.631331 2.673434 3.401511 40 H 3.777860 4.019856 2.684797 4.591224 2.147580 41 H 4.882516 7.126953 6.266975 9.742740 6.892553 42 H 7.642774 10.058004 9.622391 13.897214 10.603532 43 H 6.525498 8.789993 8.660869 13.587742 9.856555 44 H 3.385266 5.153982 4.990160 9.822489 6.094226 45 H 2.562943 3.940099 3.518249 8.068143 4.443018 46 H 2.767271 4.795924 4.210300 8.619095 5.119983 47 H 2.689537 4.474507 4.410098 9.474612 5.611245 48 H 3.437629 5.703227 5.415958 10.273622 6.549700 21 22 23 24 25 21 C 0.000000 22 C 1.383319 0.000000 23 C 2.405880 1.398458 0.000000 24 C 2.784145 2.421804 1.397440 0.000000 25 C 2.410454 2.784491 2.405997 1.384198 0.000000 26 C 8.015251 9.050776 9.002237 7.899419 6.695262 27 C 8.681899 9.585239 9.337700 8.120705 7.040851 28 C 10.063478 10.967065 10.696338 9.458881 8.403590 29 C 10.823012 11.824840 11.680434 10.499260 9.364406 30 C 10.304800 11.405402 11.423408 10.337627 9.115271 31 C 8.951380 10.075532 10.153624 9.118908 7.864967 32 H 7.831398 8.253049 7.961390 7.201893 6.723505 33 H 9.050480 9.996414 10.038387 9.136706 8.097487 34 H 5.074970 5.965414 5.810206 4.698226 3.508663 35 H 6.792148 8.060257 8.389567 7.539077 6.167349 36 H 2.928078 4.244411 5.257929 5.268173 4.272718 37 H 1.083993 2.131853 3.383846 3.867918 3.397238 38 H 2.145130 1.083762 2.154856 3.403191 3.868225 39 H 3.868048 3.403458 2.153979 1.083912 2.145941 40 H 3.390659 3.867286 3.388740 2.141137 1.082818 41 H 8.238573 9.028454 8.649356 7.378493 6.398283 42 H 11.899854 12.890340 12.717055 11.515598 10.402919 43 H 11.031446 12.183565 12.285080 11.246485 9.992334 44 H 7.049317 8.197589 8.504626 7.734458 6.508762 45 H 5.375844 6.466948 6.759481 6.045820 4.865129 46 H 6.471949 7.463330 7.346301 6.194481 4.962220 47 H 6.804244 7.964778 8.123340 7.162831 5.848182 48 H 7.848782 8.955093 8.959910 7.853811 6.569953 26 27 28 29 30 26 C 0.000000 27 C 1.392790 0.000000 28 C 2.403483 1.384002 0.000000 29 C 2.822645 2.426740 1.383358 0.000000 30 C 2.441837 2.784339 2.378412 1.388745 0.000000 31 C 1.392527 2.374525 2.714471 2.388812 1.382115 32 H 5.629476 5.630076 6.446912 7.194638 7.194343 33 H 3.116641 3.629187 4.025052 4.011193 3.541647 34 H 3.204049 3.624713 5.008063 5.886860 5.640593 35 H 2.774797 4.044583 5.001093 5.063484 4.117888 36 H 7.306743 8.309669 9.596726 10.033709 9.227616 37 H 8.318280 9.125842 10.493470 11.138957 10.496365 38 H 10.027363 10.607819 11.991063 12.818339 12.352215 39 H 8.121104 8.157632 9.442488 10.575574 10.555724 40 H 5.878888 6.107025 7.448623 8.460177 8.303894 41 H 2.145254 1.081198 2.144329 3.400144 3.865421 42 H 3.905569 3.400607 2.143130 1.083207 2.163507 43 H 3.407022 3.867054 3.376661 2.163756 1.083345 44 H 2.737685 3.991639 4.922785 4.970488 4.029075 45 H 3.461950 4.494107 5.712032 6.126896 5.417141 46 H 3.313146 3.630520 4.715749 5.433225 5.227176 47 H 4.012593 4.716575 5.633758 5.971846 5.433252 48 H 2.676196 3.188973 3.928533 4.249885 3.874449 31 32 33 34 35 31 C 0.000000 32 H 6.458530 0.000000 33 H 3.056187 4.164161 0.000000 34 H 4.437135 4.978633 4.931792 0.000000 35 H 2.852250 7.127101 4.788288 3.488235 0.000000 36 H 7.870899 8.743840 8.583141 5.206711 5.210434 37 H 9.120729 8.305711 9.240282 5.603830 6.800824 38 H 11.007123 9.007347 10.837672 6.988189 8.926530 39 H 9.413444 7.239400 9.399673 4.987764 8.078820 40 H 7.111843 6.366501 7.509106 2.726800 5.629186 41 H 3.362787 5.304679 4.198886 3.190418 4.521662 42 H 3.383764 7.972882 4.775906 6.939965 6.070733 43 H 2.132117 7.972790 4.045144 6.557455 4.589350 44 H 2.787473 5.164041 2.707470 3.625828 2.561953 45 H 4.092720 4.593853 3.797990 2.534630 3.027291 46 H 4.251056 7.396347 6.212747 2.680181 3.060472 47 H 4.454560 8.585063 6.821773 3.901380 2.517166 48 H 3.091384 7.887380 5.715912 3.779895 2.476498 36 37 38 39 40 36 H 0.000000 37 H 2.317677 0.000000 38 H 4.708005 2.456773 0.000000 39 H 6.279692 4.951789 4.297596 0.000000 40 H 4.740948 4.291882 4.951030 2.471533 0.000000 41 H 8.202637 8.793886 10.073820 7.312805 5.417057 42 H 11.096805 12.221622 13.888901 11.550413 9.478678 43 H 9.741553 11.139189 13.098192 11.517346 9.223864 44 H 6.052564 7.064351 9.003263 8.247409 6.070969 45 H 4.850164 5.483245 7.285066 6.615797 4.557901 46 H 5.802633 6.899368 8.486902 6.423438 4.084626 47 H 5.360903 6.981435 8.892406 7.584149 5.191298 48 H 6.696529 8.120038 9.942117 8.123233 5.735352 41 42 43 44 45 41 H 0.000000 42 H 4.282040 0.000000 43 H 4.948235 2.525889 0.000000 44 H 4.485436 5.969749 4.497827 0.000000 45 H 4.580016 7.184352 6.059255 1.769847 0.000000 46 H 3.459284 6.388041 6.067080 4.756153 4.409275 47 H 4.872118 6.887043 6.021242 4.909604 4.829656 48 H 3.541940 5.146157 4.575226 4.413951 4.745533 46 47 48 46 H 0.000000 47 H 1.773774 0.000000 48 H 1.772212 1.768360 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302625 0.0730254 0.0657653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.4844583103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-66937.chk" B after Tr= 0.038224 -0.014628 0.018487 Rot= 1.000000 0.000555 0.000408 -0.000719 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3245 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3108 1479. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77536211 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000846441 -0.000391503 -0.000450149 2 9 -0.000098087 -0.000538048 -0.000167001 3 9 0.000752981 -0.000278989 -0.000423425 4 8 0.002417504 0.002215985 -0.003074984 5 7 0.002442511 0.000616117 0.000841700 6 7 -0.000349103 -0.001104322 0.001164186 7 7 0.000767536 0.001262073 -0.000482600 8 7 -0.000999107 -0.000996909 0.001309812 9 7 -0.000149322 -0.000172221 0.000157112 10 6 -0.002171530 -0.000089468 -0.001456729 11 6 -0.000200772 -0.000478803 0.000510081 12 6 -0.000455511 -0.000130631 -0.000478870 13 6 -0.000212769 0.000236430 0.000101028 14 6 0.000574105 -0.000026264 -0.000507164 15 6 -0.000301410 -0.000005107 -0.000090342 16 6 -0.002382406 0.001076089 0.000087010 17 6 0.000433983 0.000035608 -0.000200492 18 6 0.000138427 -0.000245355 0.000763690 19 6 0.000448252 0.000274215 -0.000233921 20 6 0.000189384 -0.000092883 -0.000004661 21 6 -0.000112927 0.000091381 -0.000250909 22 6 0.000356130 -0.000181951 0.000048191 23 6 -0.000507424 0.000006140 0.000091873 24 6 0.000291276 -0.000178595 0.000213121 25 6 -0.000411456 0.000236670 0.000083286 26 6 -0.000012918 -0.000373816 0.000310182 27 6 -0.000109266 -0.000183944 0.000108034 28 6 -0.001118104 0.000415324 0.000805052 29 6 0.000429342 -0.000140852 -0.000288027 30 6 -0.000091865 -0.000000540 0.000105051 31 6 -0.000375339 -0.000024419 0.000198092 32 1 -0.000181606 -0.000054445 -0.000069194 33 1 0.000292944 0.000216669 0.000053282 34 1 -0.000456409 -0.001275081 0.001456459 35 1 -0.000162338 0.000166467 -0.000140535 36 1 -0.000014319 0.000044608 -0.000093115 37 1 0.000019252 -0.000035447 -0.000021992 38 1 0.000007826 -0.000002265 -0.000071653 39 1 -0.000085201 0.000026155 0.000035179 40 1 0.000081664 -0.000121132 0.000023833 41 1 0.000098900 -0.000074861 0.000059446 42 1 -0.000107115 0.000035270 0.000042990 43 1 0.000026987 0.000002766 -0.000045897 44 1 0.000386683 0.000280391 0.000051917 45 1 0.000193551 0.000019301 -0.000150039 46 1 -0.000025122 -0.000000653 0.000005220 47 1 -0.000073722 -0.000090735 -0.000005782 48 1 -0.000030529 0.000031579 0.000081653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074984 RMS 0.000663972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002754790 RMS 0.000559995 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= -1.52D-04 DEPred=-3.23D-04 R= 4.71D-01 Trust test= 4.71D-01 RLast= 2.08D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00216 0.00268 0.00303 0.00483 0.00693 Eigenvalues --- 0.01056 0.01114 0.01252 0.01317 0.01479 Eigenvalues --- 0.01626 0.01649 0.01688 0.01716 0.01811 Eigenvalues --- 0.02035 0.02119 0.02128 0.02177 0.02183 Eigenvalues --- 0.02205 0.02212 0.02213 0.02222 0.02237 Eigenvalues --- 0.02243 0.02245 0.02259 0.02267 0.02272 Eigenvalues --- 0.02273 0.02286 0.02298 0.02302 0.02384 Eigenvalues --- 0.02480 0.02539 0.02574 0.04182 0.04382 Eigenvalues --- 0.04660 0.05115 0.05376 0.05552 0.05606 Eigenvalues --- 0.05818 0.06624 0.07263 0.09542 0.12736 Eigenvalues --- 0.15386 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16417 Eigenvalues --- 0.17231 0.17623 0.18882 0.21984 0.22119 Eigenvalues --- 0.22369 0.22858 0.23420 0.23523 0.23652 Eigenvalues --- 0.23813 0.24362 0.24515 0.24721 0.24992 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26128 0.27422 0.28968 0.29258 Eigenvalues --- 0.30559 0.31113 0.32769 0.34060 0.34543 Eigenvalues --- 0.34657 0.34685 0.34715 0.34821 0.35021 Eigenvalues --- 0.35376 0.35474 0.35533 0.35548 0.35580 Eigenvalues --- 0.35623 0.35648 0.35844 0.35909 0.36052 Eigenvalues --- 0.36190 0.38289 0.40304 0.42157 0.42793 Eigenvalues --- 0.43310 0.43524 0.44422 0.46063 0.46150 Eigenvalues --- 0.46965 0.47085 0.47180 0.47219 0.47422 Eigenvalues --- 0.48242 0.48420 0.48598 0.50011 0.51700 Eigenvalues --- 0.52322 0.53251 0.54130 0.56051 0.59424 Eigenvalues --- 0.62532 0.64932 1.29863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.09235963D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91714 0.08286 Iteration 1 RMS(Cart)= 0.07159371 RMS(Int)= 0.00085621 Iteration 2 RMS(Cart)= 0.00158713 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28313 -0.00085 0.00013 -0.00274 -0.00261 3.28051 R2 3.24790 0.00013 0.00018 -0.00141 -0.00123 3.24667 R3 2.56561 -0.00016 0.00020 -0.00194 -0.00174 2.56388 R4 2.54027 0.00091 -0.00046 0.00497 0.00451 2.54478 R5 2.65562 0.00071 -0.00041 0.00458 0.00416 2.65978 R6 1.84240 0.00191 -0.00019 0.00398 0.00378 1.84619 R7 2.55697 -0.00096 -0.00021 0.00066 0.00046 2.55743 R8 2.54074 0.00013 0.00042 -0.00343 -0.00301 2.53773 R9 2.73538 0.00070 -0.00048 0.00525 0.00478 2.74015 R10 2.48924 0.00003 -0.00004 0.00034 0.00030 2.48954 R11 2.56743 -0.00006 -0.00005 0.00031 0.00027 2.56770 R12 2.49178 -0.00057 -0.00056 0.00429 0.00372 2.49550 R13 2.45556 0.00115 -0.00009 0.00197 0.00188 2.45744 R14 2.61107 0.00023 -0.00009 0.00106 0.00097 2.61205 R15 2.18688 0.00006 -0.00009 0.00079 0.00070 2.18759 R16 2.04298 -0.00020 -0.00009 0.00041 0.00032 2.04330 R17 2.04176 -0.00013 0.00003 -0.00050 -0.00046 2.04130 R18 2.93328 0.00039 0.00004 0.00056 0.00060 2.93388 R19 2.05929 -0.00014 0.00014 -0.00143 -0.00130 2.05799 R20 2.05853 -0.00017 0.00007 -0.00092 -0.00085 2.05768 R21 2.95245 0.00194 0.00024 0.00259 0.00284 2.95529 R22 2.88461 -0.00108 -0.00017 -0.00083 -0.00100 2.88361 R23 2.90066 0.00006 -0.00000 0.00014 0.00014 2.90080 R24 2.84637 0.00175 0.00005 0.00310 0.00315 2.84952 R25 2.06318 0.00025 0.00011 -0.00052 -0.00041 2.06278 R26 2.06195 -0.00002 -0.00004 0.00033 0.00029 2.06224 R27 2.06318 0.00011 0.00008 -0.00047 -0.00039 2.06279 R28 2.06240 -0.00007 -0.00001 -0.00004 -0.00005 2.06234 R29 2.57695 -0.00051 -0.00002 -0.00055 -0.00057 2.57638 R30 2.03963 -0.00008 -0.00004 0.00024 0.00019 2.03982 R31 2.78457 0.00019 0.00002 0.00015 0.00017 2.78474 R32 2.70982 0.00012 0.00016 -0.00120 -0.00104 2.70878 R33 2.64393 -0.00012 -0.00016 0.00124 0.00108 2.64501 R34 2.64272 -0.00016 -0.00019 0.00146 0.00126 2.64399 R35 2.61409 0.00023 0.00003 0.00003 0.00006 2.61416 R36 2.04845 -0.00004 0.00006 -0.00055 -0.00049 2.04796 R37 2.64270 -0.00029 -0.00016 0.00096 0.00080 2.64350 R38 2.04801 -0.00007 0.00001 -0.00024 -0.00022 2.04779 R39 2.64078 -0.00016 -0.00013 0.00087 0.00075 2.64153 R40 2.61575 0.00026 0.00005 -0.00008 -0.00003 2.61572 R41 2.04830 -0.00010 -0.00001 -0.00011 -0.00012 2.04818 R42 2.04623 -0.00001 0.00001 -0.00012 -0.00011 2.04612 R43 2.63199 -0.00036 -0.00009 0.00029 0.00019 2.63219 R44 2.63150 -0.00009 -0.00001 -0.00005 -0.00006 2.63143 R45 2.61538 -0.00024 0.00004 -0.00063 -0.00060 2.61478 R46 2.04317 0.00014 0.00003 -0.00000 0.00003 2.04319 R47 2.61417 -0.00009 0.00003 -0.00037 -0.00034 2.61383 R48 2.62435 0.00022 0.00004 -0.00001 0.00003 2.62438 R49 2.04696 -0.00004 -0.00001 0.00002 0.00001 2.04697 R50 2.61182 0.00006 -0.00004 0.00039 0.00036 2.61218 R51 2.04723 -0.00000 0.00002 -0.00018 -0.00016 2.04707 A1 1.56132 0.00068 -0.00007 0.00219 0.00213 1.56345 A2 1.86466 0.00018 0.00078 -0.00596 -0.00518 1.85948 A3 1.90709 0.00085 0.00019 0.00044 0.00064 1.90773 A4 2.10844 -0.00027 -0.00053 0.00399 0.00345 2.11189 A5 2.26687 -0.00057 0.00034 -0.00425 -0.00392 2.26296 A6 1.79553 -0.00158 -0.00061 0.00093 0.00033 1.79586 A7 1.79171 -0.00139 -0.00039 -0.00038 -0.00077 1.79094 A8 1.95937 0.00098 0.00024 0.00077 0.00100 1.96037 A9 2.00189 0.00179 0.00069 -0.00096 -0.00027 2.00161 A10 2.12743 -0.00095 -0.00034 0.00018 -0.00015 2.12727 A11 2.15386 -0.00084 -0.00036 0.00077 0.00041 2.15427 A12 1.92855 0.00033 0.00010 -0.00002 0.00008 1.92863 A13 2.14418 0.00018 0.00012 -0.00013 -0.00001 2.14417 A14 2.21043 -0.00051 -0.00022 0.00011 -0.00012 2.21031 A15 1.96412 0.00099 0.00028 0.00047 0.00075 1.96487 A16 1.90330 -0.00055 0.00031 -0.00369 -0.00338 1.89992 A17 1.85621 -0.00042 -0.00053 0.00155 0.00102 1.85723 A18 1.92408 0.00018 -0.00016 0.00413 0.00398 1.92806 A19 1.91805 -0.00043 -0.00013 -0.00122 -0.00135 1.91669 A20 1.89585 0.00019 0.00023 -0.00146 -0.00124 1.89462 A21 1.91809 -0.00068 0.00026 -0.00204 -0.00178 1.91630 A22 1.91634 0.00209 0.00061 0.00706 0.00767 1.92402 A23 1.87224 -0.00096 -0.00065 -0.00130 -0.00194 1.87031 A24 1.91188 -0.00030 0.00027 -0.00133 -0.00106 1.91082 A25 1.91197 0.00132 -0.00003 0.00181 0.00178 1.91375 A26 1.93300 -0.00149 -0.00048 -0.00421 -0.00468 1.92832 A27 1.94495 -0.00063 -0.00007 0.00253 0.00242 1.94737 A28 1.92447 0.00275 0.00081 0.00892 0.00971 1.93419 A29 1.88735 -0.00086 -0.00038 -0.00415 -0.00451 1.88284 A30 1.90989 -0.00098 -0.00007 0.00168 0.00156 1.91145 A31 1.90421 0.00054 -0.00003 -0.00390 -0.00394 1.90028 A32 1.89199 -0.00084 -0.00028 -0.00551 -0.00578 1.88621 A33 1.92212 0.00001 -0.00026 0.00231 0.00205 1.92417 A34 1.92681 0.00007 0.00028 -0.00216 -0.00187 1.92493 A35 1.93346 -0.00009 -0.00007 0.00026 0.00018 1.93364 A36 1.89708 -0.00003 0.00011 -0.00102 -0.00091 1.89617 A37 1.89516 0.00004 -0.00016 0.00152 0.00136 1.89652 A38 1.88830 0.00000 0.00010 -0.00093 -0.00083 1.88747 A39 1.98408 -0.00115 -0.00010 -0.00189 -0.00201 1.98207 A40 2.13738 -0.00082 -0.00034 0.00064 0.00028 2.13766 A41 2.16160 0.00196 0.00043 0.00108 0.00148 2.16309 A42 1.92772 0.00017 0.00008 -0.00055 -0.00047 1.92724 A43 2.11148 -0.00015 0.00012 -0.00142 -0.00130 2.11018 A44 2.24377 -0.00002 -0.00021 0.00197 0.00176 2.24553 A45 1.99222 -0.00068 -0.00015 -0.00050 -0.00066 1.99156 A46 2.08497 0.00051 0.00005 0.00092 0.00097 2.08594 A47 2.20591 0.00017 0.00010 -0.00040 -0.00029 2.20562 A48 2.11323 -0.00016 0.00012 -0.00145 -0.00133 2.11190 A49 2.09304 0.00030 0.00003 0.00047 0.00051 2.09354 A50 2.07691 -0.00014 -0.00016 0.00099 0.00083 2.07774 A51 2.10740 0.00007 0.00009 -0.00059 -0.00050 2.10690 A52 2.09786 -0.00004 -0.00018 0.00144 0.00125 2.09911 A53 2.07779 -0.00003 0.00009 -0.00082 -0.00073 2.07706 A54 2.08977 0.00003 0.00017 -0.00144 -0.00126 2.08851 A55 2.09990 -0.00002 0.00019 -0.00165 -0.00147 2.09844 A56 2.09347 -0.00001 -0.00036 0.00309 0.00273 2.09621 A57 2.09295 0.00012 0.00013 -0.00085 -0.00072 2.09223 A58 2.09514 -0.00008 0.00023 -0.00221 -0.00198 2.09316 A59 2.09509 -0.00003 -0.00037 0.00307 0.00270 2.09779 A60 2.09011 0.00000 0.00028 -0.00239 -0.00211 2.08800 A61 2.09333 -0.00000 -0.00036 0.00306 0.00270 2.09603 A62 2.09973 -0.00000 0.00008 -0.00067 -0.00059 2.09914 A63 2.10703 0.00007 -0.00002 0.00038 0.00036 2.10739 A64 2.08284 0.00010 -0.00020 0.00214 0.00194 2.08478 A65 2.09329 -0.00016 0.00022 -0.00253 -0.00231 2.09099 A66 2.10680 -0.00036 -0.00027 0.00146 0.00118 2.10797 A67 2.13468 0.00004 0.00010 -0.00065 -0.00057 2.13411 A68 2.04156 0.00032 0.00017 -0.00065 -0.00049 2.04107 A69 2.09253 -0.00017 -0.00001 -0.00047 -0.00048 2.09205 A70 2.08956 0.00008 -0.00017 0.00177 0.00160 2.09116 A71 2.10109 0.00009 0.00019 -0.00130 -0.00112 2.09997 A72 2.06972 -0.00019 0.00017 -0.00197 -0.00179 2.06793 A73 2.07465 -0.00001 -0.00004 0.00029 0.00026 2.07490 A74 2.13881 0.00019 -0.00014 0.00168 0.00154 2.14035 A75 2.06265 -0.00011 0.00012 -0.00128 -0.00116 2.06149 A76 2.09730 0.00017 -0.00025 0.00274 0.00249 2.09979 A77 2.12324 -0.00006 0.00013 -0.00146 -0.00133 2.12191 A78 2.07887 -0.00005 -0.00002 0.00014 0.00012 2.07899 A79 2.12346 -0.00003 0.00015 -0.00151 -0.00136 2.12211 A80 2.08085 0.00008 -0.00013 0.00137 0.00124 2.08209 A81 2.07826 -0.00005 0.00013 -0.00123 -0.00111 2.07715 A82 2.05296 0.00024 -0.00001 0.00067 0.00066 2.05362 A83 2.15195 -0.00019 -0.00012 0.00059 0.00047 2.15241 A84 3.14544 -0.00040 -0.00048 -0.01094 -0.01143 3.13401 A85 3.13725 0.00035 0.00061 0.00813 0.00873 3.14598 D1 -0.00376 0.00019 0.00021 0.00683 0.00703 0.00326 D2 3.12154 -0.00015 -0.00057 -0.00423 -0.00479 3.11675 D3 0.00894 -0.00012 -0.00013 -0.00466 -0.00479 0.00414 D4 -3.11215 -0.00006 0.00016 -0.00445 -0.00430 -3.11645 D5 1.22131 0.00027 -0.00400 0.04951 0.04551 1.26682 D6 -0.88281 -0.00025 -0.00489 0.04797 0.04308 -0.83973 D7 -2.98451 0.00092 -0.00427 0.04979 0.04552 -2.93899 D8 0.00347 -0.00006 0.00002 -0.00225 -0.00223 0.00123 D9 3.10674 0.00003 -0.00003 0.00219 0.00218 3.10892 D10 -0.00351 -0.00002 -0.00016 0.00159 0.00143 -0.00208 D11 -3.13722 0.00010 -0.00037 0.00626 0.00588 -3.13134 D12 -3.10221 -0.00014 -0.00009 -0.00364 -0.00372 -3.10592 D13 0.04727 -0.00002 -0.00029 0.00103 0.00074 0.04801 D14 -1.58254 0.00029 -0.00054 0.01156 0.01102 -1.57152 D15 2.55992 -0.00021 -0.00075 0.00860 0.00785 2.56777 D16 0.51850 0.00007 -0.00089 0.01135 0.01046 0.52896 D17 1.51191 0.00044 -0.00061 0.01720 0.01659 1.52850 D18 -0.62882 -0.00006 -0.00082 0.01424 0.01343 -0.61540 D19 -2.67024 0.00022 -0.00096 0.01699 0.01603 -2.65421 D20 -0.00242 0.00012 0.00013 0.00226 0.00240 -0.00002 D21 3.13323 0.00001 0.00002 0.00021 0.00023 3.13346 D22 0.00040 -0.00013 -0.00023 -0.00136 -0.00159 -0.00118 D23 -3.13515 -0.00002 -0.00011 0.00074 0.00063 -3.13452 D24 0.00188 0.00008 0.00023 -0.00019 0.00004 0.00192 D25 3.13522 -0.00004 0.00044 -0.00508 -0.00463 3.13059 D26 -0.00250 -0.00019 -0.00023 -0.00699 -0.00721 -0.00972 D27 -3.12755 0.00018 0.00057 0.00425 0.00482 -3.12273 D28 0.00976 0.00009 0.00013 0.00330 0.00343 0.01319 D29 3.13873 0.00009 -0.00006 0.00480 0.00473 -3.13972 D30 0.93028 -0.00110 -0.00483 0.00941 0.00458 0.93486 D31 3.03709 0.00087 -0.00374 0.01601 0.01227 3.04936 D32 -1.12255 -0.00032 -0.00418 0.01111 0.00693 -1.11562 D33 3.05929 -0.00099 -0.00436 0.00797 0.00362 3.06290 D34 -1.11709 0.00098 -0.00327 0.01457 0.01131 -1.10578 D35 1.00646 -0.00022 -0.00370 0.00967 0.00597 1.01243 D36 -1.13475 -0.00092 -0.00426 0.00798 0.00373 -1.13103 D37 0.97206 0.00105 -0.00316 0.01458 0.01142 0.98348 D38 3.09560 -0.00014 -0.00360 0.00968 0.00608 3.10168 D39 -1.05652 0.00046 0.00201 0.04185 0.04386 -1.01266 D40 1.06805 0.00069 0.00244 0.05185 0.05430 1.12236 D41 3.13388 0.00073 0.00234 0.04780 0.05014 -3.09916 D42 3.11880 0.00017 0.00113 0.04077 0.04190 -3.12249 D43 -1.03982 0.00040 0.00156 0.05077 0.05234 -0.98747 D44 1.02601 0.00044 0.00146 0.04672 0.04818 1.07420 D45 1.00795 -0.00033 0.00130 0.04208 0.04337 1.05131 D46 3.13252 -0.00010 0.00172 0.05208 0.05381 -3.09686 D47 -1.08484 -0.00006 0.00162 0.04803 0.04965 -1.03519 D48 -0.00162 0.00027 -0.00186 -0.03293 -0.03478 -0.03640 D49 -3.12396 0.00004 -0.00170 -0.04361 -0.04530 3.11392 D50 2.07968 -0.00037 -0.00194 -0.03512 -0.03706 2.04263 D51 -1.04266 -0.00059 -0.00178 -0.04579 -0.04757 -1.09024 D52 -2.09270 -0.00083 -0.00193 -0.03829 -0.04021 -2.13292 D53 1.06814 -0.00105 -0.00177 -0.04896 -0.05073 1.01740 D54 0.99655 0.00116 -0.00020 0.01149 0.01129 1.00784 D55 3.09153 0.00117 -0.00005 0.01032 0.01027 3.10181 D56 -1.10031 0.00116 0.00021 0.00792 0.00813 -1.09218 D57 -1.13646 -0.00123 -0.00113 -0.00260 -0.00373 -1.14019 D58 0.95853 -0.00122 -0.00098 -0.00377 -0.00475 0.95378 D59 3.04987 -0.00123 -0.00072 -0.00618 -0.00689 3.04298 D60 3.07934 0.00005 -0.00073 0.00539 0.00466 3.08400 D61 -1.10886 0.00006 -0.00058 0.00422 0.00364 -1.10522 D62 0.98249 0.00005 -0.00032 0.00182 0.00150 0.98399 D63 2.40116 -0.00002 -0.00200 0.01121 0.00920 2.41036 D64 -0.75839 -0.00042 -0.00287 -0.00101 -0.00390 -0.76229 D65 -1.73680 0.00036 -0.00161 0.02138 0.01979 -1.71702 D66 1.38683 -0.00005 -0.00247 0.00916 0.00669 1.39352 D67 0.33818 -0.00006 -0.00185 0.01440 0.01256 0.35074 D68 -2.82138 -0.00046 -0.00272 0.00218 -0.00053 -2.82191 D69 -0.01238 0.00005 0.00003 0.00189 0.00192 -0.01046 D70 -3.14032 0.00005 0.00024 0.00026 0.00050 -3.13982 D71 3.10673 -0.00002 -0.00028 0.00161 0.00132 3.10805 D72 -0.02121 -0.00002 -0.00007 -0.00003 -0.00010 -0.02131 D73 2.84266 -0.00002 0.00002 -0.00153 -0.00151 2.84114 D74 -0.30153 -0.00002 -0.00011 -0.00042 -0.00053 -0.30206 D75 -0.31324 -0.00003 -0.00020 0.00017 -0.00004 -0.31328 D76 2.82576 -0.00003 -0.00034 0.00128 0.00095 2.82670 D77 3.12730 0.00003 -0.00019 0.00241 0.00222 3.12952 D78 -0.03222 0.00002 -0.00042 0.00415 0.00373 -0.02849 D79 -0.01172 0.00003 -0.00006 0.00131 0.00125 -0.01047 D80 3.11194 0.00002 -0.00029 0.00305 0.00276 3.11470 D81 -3.13060 -0.00002 0.00022 -0.00252 -0.00231 -3.13291 D82 0.00374 -0.00004 0.00033 -0.00404 -0.00371 0.00003 D83 0.00845 -0.00002 0.00009 -0.00143 -0.00135 0.00710 D84 -3.14039 -0.00004 0.00020 -0.00295 -0.00275 3.14004 D85 0.00683 -0.00001 -0.00003 0.00011 0.00008 0.00691 D86 3.13945 -0.00002 -0.00009 0.00036 0.00027 3.13971 D87 -3.11703 0.00000 0.00020 -0.00163 -0.00143 -3.11846 D88 0.01559 -0.00001 0.00014 -0.00138 -0.00125 0.01434 D89 3.14016 -0.00003 0.00010 -0.00186 -0.00175 3.13841 D90 0.00144 -0.00002 0.00010 -0.00143 -0.00133 0.00011 D91 0.00752 -0.00002 0.00016 -0.00208 -0.00192 0.00560 D92 -3.13121 -0.00001 0.00016 -0.00166 -0.00150 -3.13271 D93 3.13981 0.00004 -0.00008 0.00173 0.00165 3.14146 D94 0.00161 0.00003 -0.00020 0.00253 0.00233 0.00394 D95 -0.00466 0.00002 -0.00007 0.00131 0.00124 -0.00342 D96 3.14033 0.00001 -0.00019 0.00211 0.00192 -3.14094 D97 -0.00036 -0.00000 -0.00002 0.00013 0.00011 -0.00024 D98 -3.13466 0.00002 -0.00013 0.00164 0.00151 -3.13315 D99 3.13783 0.00001 0.00010 -0.00066 -0.00056 3.13727 D100 0.00353 0.00003 -0.00002 0.00085 0.00083 0.00436 D101 -3.12497 -0.00003 0.00014 -0.00340 -0.00327 -3.12824 D102 0.01551 -0.00011 -0.00033 -0.00204 -0.00238 0.01313 D103 -0.00163 0.00018 -0.00001 0.00672 0.00671 0.00508 D104 3.13885 0.00010 -0.00048 0.00808 0.00760 -3.13674 D105 -0.01238 -0.00023 -0.00028 -0.00207 -0.00236 -0.01474 D106 3.12350 0.00007 -0.00015 0.00471 0.00456 3.12806 D107 -3.13541 -0.00044 -0.00012 -0.01239 -0.01251 3.13527 D108 0.00047 -0.00014 0.00002 -0.00561 -0.00560 -0.00512 D109 -3.14109 -0.00007 0.00010 -0.00330 -0.00321 3.13889 D110 0.00166 -0.00010 0.00001 -0.00344 -0.00343 -0.00177 D111 0.00162 0.00001 0.00057 -0.00467 -0.00410 -0.00248 D112 -3.13881 -0.00001 0.00048 -0.00481 -0.00433 3.14005 D113 -3.14085 -0.00007 -0.00009 -0.00156 -0.00165 3.14068 D114 -0.00019 0.00002 -0.00013 0.00166 0.00153 0.00133 D115 -0.00042 -0.00004 -0.00001 -0.00142 -0.00143 -0.00185 D116 3.14023 0.00005 -0.00005 0.00179 0.00175 -3.14120 D117 -0.00075 0.00008 0.00001 0.00267 0.00268 0.00192 D118 3.14129 0.00014 0.00006 0.00402 0.00407 -3.13782 D119 -3.14140 -0.00000 0.00005 -0.00060 -0.00055 3.14124 D120 0.00065 0.00005 0.00010 0.00075 0.00085 0.00149 D121 3.13669 0.00030 0.00013 0.00759 0.00771 -3.13878 D122 0.00073 0.00001 -0.00001 0.00090 0.00089 0.00162 D123 -0.00534 0.00024 0.00008 0.00627 0.00635 0.00101 D124 -3.14130 -0.00005 -0.00006 -0.00041 -0.00047 3.14141 Item Value Threshold Converged? Maximum Force 0.002755 0.000002 NO RMS Force 0.000560 0.000001 NO Maximum Displacement 0.317586 0.000006 NO RMS Displacement 0.071369 0.000004 NO Predicted change in Energy=-2.656823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.984117 7.869311 6.622148 2 9 0 -2.025345 10.775867 2.875336 3 9 0 2.319900 9.533058 -0.109914 4 8 0 1.104056 8.362226 4.388775 5 7 0 1.176882 11.122227 5.099109 6 7 0 2.211582 10.817053 5.916283 7 7 0 2.758948 12.538675 4.569694 8 7 0 -0.485559 7.372172 6.481617 9 7 0 3.736237 4.367328 12.078723 10 6 0 3.132830 11.689873 5.562665 11 6 0 1.525358 12.148182 4.305768 12 6 0 -0.053708 10.356077 5.134249 13 6 0 -0.035555 9.153678 4.152261 14 6 0 -1.334015 8.303557 4.344585 15 6 0 -1.353091 7.083549 3.413157 16 6 0 -1.468806 7.847154 5.775421 17 6 0 -2.208863 7.199277 8.001201 18 6 0 -0.882088 7.005967 7.754108 19 6 0 2.961934 4.816772 11.344869 20 6 0 0.109319 6.448992 8.691365 21 6 0 -0.146689 6.399969 10.066557 22 6 0 0.782328 5.862850 10.939539 23 6 0 1.994381 5.370736 10.443939 24 6 0 2.266017 5.421322 9.073684 25 6 0 1.327276 5.957392 8.209188 26 6 0 0.060778 9.664317 2.717527 27 6 0 1.164041 9.357787 1.924433 28 6 0 1.239354 9.843962 0.631164 29 6 0 0.251477 10.634971 0.072965 30 6 0 -0.856338 10.944862 0.851022 31 6 0 -0.928621 10.457831 2.142666 32 1 0 4.102724 11.721421 6.039584 33 1 0 0.856600 12.575831 3.573149 34 1 0 0.946088 7.891591 5.230201 35 1 0 -2.189172 8.940210 4.110249 36 1 0 -2.768509 6.970787 8.895489 37 1 0 -1.072931 6.797882 10.464324 38 1 0 0.576708 5.830432 12.003001 39 1 0 3.205388 5.039015 8.691387 40 1 0 1.531528 5.990778 7.146390 41 1 0 1.957729 8.741019 2.322773 42 1 0 0.348998 10.995012 -0.943995 43 1 0 -1.664518 11.556917 0.469332 44 1 0 -0.887733 11.019172 4.909029 45 1 0 -0.163155 9.996490 6.156197 46 1 0 -0.474470 6.460571 3.588763 47 1 0 -2.247457 6.484069 3.592837 48 1 0 -1.357083 7.394818 2.367150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.837965 0.000000 3 F 8.730481 5.416405 0.000000 4 O 4.684451 4.231939 4.804927 0.000000 5 N 5.496819 3.913999 5.564698 2.850874 0.000000 6 N 6.015206 5.215420 6.162421 3.096138 1.353332 7 N 7.681037 5.372877 5.578999 4.496012 2.188502 8 N 2.551409 5.192432 7.482534 2.808394 4.328736 9 N 9.338161 12.608233 13.313664 9.056649 10.044599 10 C 7.289461 5.887607 6.122978 4.070280 2.088741 11 C 6.633982 4.066556 5.193112 3.810229 1.342911 12 C 4.121303 3.027584 5.814862 2.423136 1.450026 13 C 4.055114 2.867281 4.884489 1.407497 2.498342 14 C 2.845821 2.957862 5.891123 2.439178 3.849521 15 C 3.684466 3.791358 5.648273 2.936737 5.055109 16 C 1.735973 4.159037 7.199565 2.967779 4.264172 17 C 1.718066 6.253013 9.578435 5.037610 5.939271 18 C 2.538744 6.270694 8.858993 4.136385 5.313377 19 C 8.183985 11.494205 12.404339 8.025535 9.052883 20 C 3.983505 7.556774 9.584396 4.812718 5.990252 21 C 4.698288 8.625050 10.929815 6.136125 6.980480 22 C 6.070573 9.851504 11.744146 7.018754 7.869393 23 C 6.755324 10.131998 11.349656 6.812247 7.893995 24 C 6.290197 9.246970 10.062194 5.652207 7.034471 25 C 4.976167 7.931440 9.109234 4.519802 6.030815 26 C 5.266829 2.369041 3.621503 2.361554 3.007178 27 C 6.441374 3.617644 2.346337 2.658518 3.632076 28 C 7.591366 4.069768 1.346640 4.041470 4.647622 29 C 7.810873 3.613454 2.350751 4.951613 5.133802 30 C 6.876943 2.343712 3.606255 4.798838 4.712927 31 C 5.566979 1.356744 4.059829 3.683523 3.689868 32 H 8.087116 6.961305 6.766367 4.795974 3.131147 33 H 6.796972 3.468778 4.996465 4.298947 2.131689 34 H 4.169475 4.763806 5.753138 0.976959 3.241521 35 H 2.844011 2.218442 6.204271 3.355144 4.131508 36 H 2.453958 7.160528 10.656191 6.102732 6.871176 37 H 4.422997 8.621148 11.437088 6.640688 7.248941 38 H 6.766837 10.702443 12.785573 8.041426 8.719348 39 H 7.113530 9.700438 9.921866 5.828534 7.350155 40 H 4.918817 7.334189 8.113152 3.662096 5.536145 41 H 6.608051 4.506752 2.583884 2.267290 3.740042 42 H 8.838902 4.502535 2.591805 5.995007 6.100876 43 H 7.293622 2.555209 4.506342 5.764815 5.449527 44 H 4.153459 2.342919 6.138993 3.361138 2.075906 45 H 3.563682 3.852172 6.756070 2.720372 2.044607 46 H 4.181423 4.640687 5.561375 2.597703 5.170991 47 H 3.411493 4.357025 6.623251 3.923472 5.958814 48 H 4.580108 3.483722 4.922207 3.328671 5.270498 6 7 8 9 10 6 N 0.000000 7 N 2.253197 0.000000 8 N 4.411505 6.393359 0.000000 9 N 9.049817 11.140535 7.627597 0.000000 10 C 1.317407 1.358766 5.707868 9.820528 0.000000 11 C 2.199220 1.320563 5.620354 11.218222 2.091364 12 C 2.440413 3.604650 3.302360 9.922425 3.480888 13 C 3.305786 4.409276 2.966845 9.998218 4.296533 14 C 4.621597 5.894001 2.480779 10.050784 5.736163 15 C 5.736862 6.928554 3.201776 10.410147 6.779536 16 C 4.731321 6.429468 1.300422 8.884440 5.998901 17 C 6.080750 8.059998 2.304085 7.745343 7.392266 18 C 5.241447 7.349047 1.382235 6.855191 6.546829 19 C 8.126250 10.274823 6.485868 1.157622 8.983463 20 C 5.585745 7.816198 2.467615 5.381641 6.811551 21 C 6.503602 8.737388 3.729853 4.822609 7.682667 22 C 7.198610 9.436556 4.874285 3.501415 8.269814 23 C 7.085845 9.298960 5.084863 2.591025 8.065630 24 C 6.251884 8.437157 4.253915 3.507522 7.236944 25 C 5.445706 7.655644 2.876190 4.827494 6.566997 26 C 4.023282 4.355753 4.440809 11.366577 4.651365 27 C 4.377404 4.433868 5.237535 11.603037 4.748841 28 C 5.461192 5.008260 6.581252 12.933466 5.595743 29 C 6.165999 5.489270 7.229102 13.984461 6.289025 30 C 5.923288 5.425777 6.678712 13.799165 6.218367 31 C 4.922409 4.880425 5.342668 12.553102 5.450662 32 H 2.099882 2.152723 6.337484 9.523035 1.081268 33 H 3.227933 2.147885 6.110536 12.166208 3.150289 34 H 3.260446 5.031712 1.971155 8.191924 4.395375 35 H 5.113798 6.135465 3.314276 10.932442 6.163917 36 H 6.962092 8.959166 3.346602 7.695628 8.258528 37 H 6.901190 9.076710 4.066542 5.625120 8.102238 38 H 8.036624 10.247768 5.830184 3.482675 9.074400 39 H 6.486492 8.569281 4.893853 3.493853 7.350380 40 H 5.026785 7.142891 2.533537 5.641298 6.127972 41 H 4.157845 4.484730 5.013919 10.838396 4.535803 42 H 7.110859 6.212208 8.304287 14.999692 7.111201 43 H 6.726131 6.110964 7.419543 14.684561 6.998162 44 H 3.265144 3.965138 3.991915 10.818162 4.128197 45 H 2.523937 4.185497 2.663999 9.053676 3.752778 46 H 5.622381 6.954177 3.033109 9.705212 6.652406 47 H 6.637483 7.916856 3.498295 10.596955 7.741325 48 H 6.086329 6.946379 4.205819 11.376390 6.986998 11 12 13 14 15 11 C 0.000000 12 C 2.528137 0.000000 13 C 3.380395 1.552544 0.000000 14 C 4.791520 2.544718 1.563871 0.000000 15 C 5.893449 3.919183 2.562735 1.535038 0.000000 16 C 5.442769 2.950982 2.529004 1.507901 2.485312 17 C 7.217499 4.778021 4.832938 3.918627 4.668607 18 C 6.642983 4.332794 4.278152 3.675980 4.367118 19 C 10.264612 8.851542 8.917808 8.922826 9.309660 20 C 7.329351 5.286299 5.285809 4.941369 5.513691 21 C 8.308091 6.323535 6.524888 6.146085 6.796353 22 C 9.168664 7.388466 7.587201 7.343663 7.918115 23 C 9.155921 7.565784 7.616856 7.542001 7.973154 24 C 8.278420 6.726966 6.591519 6.605444 6.921164 25 C 7.321325 5.541732 5.341555 5.246153 5.608432 26 C 3.291974 2.516383 1.525940 2.538588 3.023788 27 C 3.686137 3.575250 2.538485 3.634394 3.704648 28 C 4.346716 4.712966 3.807887 4.773318 4.698951 29 C 4.672174 5.078142 4.349399 5.118204 5.132653 30 C 4.365286 4.397376 3.844503 4.405638 4.660583 31 C 3.682161 3.118557 2.556728 3.107039 3.630442 32 H 3.135452 4.467631 5.223089 6.641758 7.627182 33 H 1.080209 2.862343 3.583636 4.862739 5.922288 34 H 4.394166 2.661295 1.928326 2.480505 3.039870 35 H 4.911929 2.759249 2.164578 1.091574 2.152245 36 H 8.142988 5.742582 5.893408 4.954268 5.663222 37 H 8.561812 6.489164 6.816748 6.307648 7.062510 38 H 10.003064 8.249766 8.547102 8.271551 8.892685 39 H 8.520353 7.179561 6.930933 7.082240 7.267708 40 H 6.781061 5.061375 4.628660 4.627137 4.842748 41 H 3.965851 3.815585 2.736877 3.887760 3.859751 42 H 5.502148 6.124987 5.432331 6.168107 6.097658 43 H 5.024256 5.079191 4.689675 5.070618 5.364152 44 H 2.731592 1.089044 2.186086 2.809329 4.235956 45 H 3.302263 1.088879 2.177699 2.742057 4.174380 46 H 6.071436 4.211951 2.786216 2.169489 1.091290 47 H 6.842849 4.709663 3.511734 2.170262 1.091582 48 H 5.887374 4.257308 2.833133 2.176370 1.091346 16 17 18 19 20 16 C 0.000000 17 C 2.433418 0.000000 18 C 2.228685 1.363362 0.000000 19 C 7.735207 6.602544 5.697600 0.000000 20 C 3.598342 2.532434 1.473621 4.224055 0.000000 21 C 4.717646 3.026078 2.501093 3.715391 1.399677 22 C 5.972703 4.400806 3.771467 2.451378 2.418840 23 C 6.318336 5.194015 4.264182 1.433426 2.790629 24 C 5.541850 4.933143 3.763369 2.451135 2.419426 25 C 4.160829 3.753641 2.487549 3.715591 1.399137 26 C 3.872005 6.256589 5.772605 10.312440 6.784350 27 C 4.903469 7.277552 6.610810 10.611213 7.440759 28 C 6.146930 8.555817 7.955568 11.959239 8.818709 29 C 6.576420 8.984108 8.570566 12.971270 9.582247 30 C 5.849839 8.184362 7.947839 12.737877 9.089352 31 C 4.506035 6.824927 6.588309 11.473383 7.748134 32 H 6.791294 8.008362 7.072726 8.781892 7.125850 33 H 5.711208 7.609996 7.178220 11.181908 8.018274 34 H 2.476077 4.255756 3.239856 7.134936 3.841996 35 H 2.118135 4.262715 4.327525 9.791647 5.698758 36 H 3.491714 1.079426 2.205123 6.593725 2.931864 37 H 4.821151 2.741976 2.724883 4.580425 2.159357 38 H 6.858138 5.064341 4.643605 2.673938 3.401177 39 H 6.183575 5.870027 4.631939 2.673879 3.402012 40 H 3.785194 4.022648 2.688024 4.588200 2.149322 41 H 4.945798 7.209855 6.369802 9.889710 7.016337 42 H 7.639632 10.048224 9.648060 14.000509 10.656637 43 H 6.477286 8.718623 8.625040 13.605548 9.840693 44 H 3.339158 5.089058 4.919382 9.731892 6.015540 45 H 2.543494 3.925986 3.466037 7.969817 4.368760 46 H 2.773589 4.798273 4.220629 8.641072 5.135902 47 H 2.688489 4.466171 4.410531 9.487446 5.616993 48 H 3.439971 5.701429 5.421821 10.290756 6.560535 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 2.405394 1.398881 0.000000 24 C 2.786521 2.424396 1.397835 0.000000 25 C 2.412108 2.785807 2.404850 1.384182 0.000000 26 C 8.044081 9.086983 9.048265 7.954044 6.745639 27 C 8.761328 9.676384 9.442881 8.235405 7.147550 28 C 10.139469 11.059869 10.810659 9.585923 8.517018 29 C 10.861200 11.880125 11.760399 10.594973 9.446439 30 C 10.299793 11.414475 11.455196 10.386085 9.153449 31 C 8.936762 10.071056 10.165314 9.143913 7.883256 32 H 7.911503 8.328112 8.010908 7.229834 6.755318 33 H 9.017328 9.966611 10.020763 9.133966 8.094327 34 H 5.177783 6.061283 5.885294 4.755713 3.572225 35 H 6.789857 8.058483 8.388020 7.541019 6.169595 36 H 2.927656 4.244303 5.257659 5.270583 4.274743 37 H 1.083733 2.131220 3.383130 3.870061 3.398979 38 H 2.144177 1.083643 2.156801 3.406176 3.869430 39 H 3.870363 3.406480 2.155925 1.083849 2.145516 40 H 3.392819 3.868545 3.387110 2.139676 1.082761 41 H 8.359144 9.160463 8.792809 7.529291 6.541860 42 H 11.941205 12.951650 12.807217 11.623032 10.493589 43 H 11.000211 12.166951 12.294274 11.275172 10.010539 44 H 6.963209 8.108255 8.417044 7.656789 6.435754 45 H 5.312829 6.392283 6.666130 5.945147 4.769745 46 H 6.486365 7.481358 7.367252 6.218896 4.984757 47 H 6.806566 7.971169 8.134513 7.179175 5.862321 48 H 7.857203 8.967154 8.975730 7.873953 6.587973 26 27 28 29 30 26 C 0.000000 27 C 1.392892 0.000000 28 C 2.402962 1.383684 0.000000 29 C 2.823517 2.427325 1.383179 0.000000 30 C 2.442281 2.784412 2.377444 1.388761 0.000000 31 C 1.392495 2.374228 2.713225 2.389073 1.382305 32 H 5.621839 5.581854 6.401152 7.184221 7.219177 33 H 3.137250 3.628855 4.032974 4.047765 3.606133 34 H 3.199978 3.622890 5.004887 5.882661 5.634572 35 H 2.743406 4.024450 4.967453 5.012848 4.051868 36 H 7.309389 8.352145 9.623781 10.019156 9.174046 37 H 8.337542 9.191675 10.550653 11.156059 10.471863 38 H 10.059070 10.694144 12.077508 12.865269 12.352233 39 H 8.183459 8.283149 9.587492 10.691938 10.622993 40 H 5.939093 6.224197 7.574996 8.558061 8.359217 41 H 2.146331 1.081211 2.143382 3.399998 3.865481 42 H 3.906478 3.401865 2.144476 1.083212 2.162738 43 H 3.407780 3.867072 3.375334 2.162898 1.083261 44 H 2.745539 3.984694 4.919933 4.983265 4.058809 45 H 3.461926 4.480760 5.702305 6.130684 5.433672 46 H 3.362965 3.721367 4.809565 5.505765 5.267819 47 H 4.025927 4.762368 5.676111 5.988669 5.417696 48 H 2.698836 3.225727 3.969060 4.283613 3.892582 31 32 33 34 35 31 C 0.000000 32 H 6.488226 0.000000 33 H 3.117566 4.165410 0.000000 34 H 4.430914 5.028623 4.969500 0.000000 35 H 2.786314 7.144608 4.773148 3.490523 0.000000 36 H 7.819545 8.828281 8.537285 5.299099 5.206993 37 H 9.092087 8.402795 9.197612 5.715652 6.797781 38 H 10.995684 9.093893 10.800054 7.089122 8.922799 39 H 9.451950 7.245124 9.408335 5.022095 8.081301 40 H 7.144520 6.377801 7.522400 2.761813 5.635682 41 H 3.363169 5.224795 4.181113 3.193444 4.520126 42 H 3.383541 7.961690 4.812613 6.936024 6.017467 43 H 2.132975 8.019717 4.126488 6.551012 4.514277 44 H 2.823038 5.164878 2.692668 3.639755 2.579511 45 H 4.111837 4.602902 3.790123 2.553134 3.066981 46 H 4.274990 7.391467 6.258466 2.600024 3.059536 47 H 4.430926 8.587271 6.837040 3.854972 2.510725 48 H 3.100971 7.875008 5.761746 3.707889 2.473662 36 37 38 39 40 36 H 0.000000 37 H 2.316489 0.000000 38 H 4.706115 2.454547 0.000000 39 H 6.281787 4.953881 4.301521 0.000000 40 H 4.744479 4.294567 4.952177 2.468740 0.000000 41 H 8.286836 8.901996 10.202233 7.471328 5.568910 42 H 11.078298 12.238771 13.940927 11.682186 9.586192 43 H 9.656682 11.085949 13.070626 11.567249 9.261735 44 H 5.984864 6.979605 8.910222 8.174482 6.011934 45 H 4.842155 5.442310 7.217241 6.507752 4.460736 46 H 5.803815 6.909795 8.503026 6.449726 4.111137 47 H 5.350374 6.978203 8.895730 7.603744 5.210739 48 H 6.692618 8.124118 9.951707 8.146283 5.758171 41 42 43 44 45 41 H 0.000000 42 H 4.282554 0.000000 43 H 4.948253 2.523387 0.000000 44 H 4.469380 5.982306 4.539105 0.000000 45 H 4.557357 7.188329 6.085184 1.768140 0.000000 46 H 3.566339 6.464144 6.092603 4.763899 4.380795 47 H 4.938672 6.904566 5.985807 4.914099 4.822057 48 H 3.578017 5.180327 4.584681 4.451671 4.748793 46 47 48 46 H 0.000000 47 H 1.773148 0.000000 48 H 1.773178 1.767636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330258 0.0727223 0.0650479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3180891368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.031659 0.003795 -0.003950 Rot= 1.000000 0.000023 0.000670 -0.000644 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1282 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2195 1158. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77519374 A.U. after 11 cycles NFock= 11 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 -0.000221820 0.000573326 -0.000289345 2 9 -0.000037672 0.001183575 0.000191988 3 9 -0.000756748 0.000170671 0.000395946 4 8 -0.001073271 -0.000887279 0.001328205 5 7 0.001123337 -0.000536016 0.001248285 6 7 -0.000448039 -0.001677482 0.001156005 7 7 -0.000725396 0.000674343 -0.000819067 8 7 -0.000049489 -0.000289544 -0.001087835 9 7 -0.000291992 0.000376788 -0.000707913 10 6 -0.002853675 0.000223179 -0.001546981 11 6 0.001981621 0.000935160 0.000473163 12 6 0.001549076 0.000234362 -0.000393522 13 6 -0.000930354 -0.000003040 0.000165785 14 6 0.000010230 0.000028927 0.000580091 15 6 0.000159777 0.000024474 0.000230119 16 6 -0.000039883 -0.000800968 0.000243747 17 6 -0.000077116 -0.000057248 -0.000248344 18 6 0.000758915 -0.000166038 -0.000232878 19 6 0.000419762 -0.000682771 0.001369919 20 6 0.000376712 -0.000080826 0.000032198 21 6 0.000381242 -0.000219649 -0.000749760 22 6 0.000503480 -0.000135292 -0.000648480 23 6 0.000184308 0.000089079 -0.000157943 24 6 -0.000740857 0.000202448 0.000587795 25 6 -0.000726499 0.000220147 0.000194540 26 6 -0.000336620 -0.001114986 -0.000406794 27 6 -0.000011978 0.000088208 0.000374787 28 6 0.000660668 -0.000021151 -0.000331884 29 6 0.000250034 -0.000147009 -0.000128761 30 6 -0.000005623 -0.000065655 0.000165151 31 6 0.000038068 -0.000020629 -0.000089081 32 1 -0.000283905 -0.000059847 -0.000145269 33 1 0.000267242 0.000182720 -0.000309884 34 1 0.000671383 0.001331125 0.000051825 35 1 0.000267643 -0.000208076 0.000197011 36 1 0.000100265 -0.000011630 -0.000113558 37 1 -0.000114121 0.000136651 -0.000094078 38 1 0.000297238 -0.000111717 0.000038591 39 1 -0.000005230 0.000018833 0.000268393 40 1 -0.000164345 0.000156502 -0.000010884 41 1 0.000069635 -0.000026892 0.000118731 42 1 0.000091284 -0.000044960 0.000078430 43 1 -0.000091207 0.000003589 0.000073444 44 1 -0.000497636 0.000494916 -0.000689231 45 1 0.000379118 0.000078938 -0.000103902 46 1 -0.000122593 0.000003944 -0.000223895 47 1 -0.000176790 -0.000161904 -0.000023310 48 1 0.000241823 0.000098703 -0.000011548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002853675 RMS 0.000594362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002458345 RMS 0.000554607 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= 1.68D-04 DEPred=-2.66D-04 R=-6.34D-01 Trust test=-6.34D-01 RLast= 2.07D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00214 0.00299 0.00316 0.00595 0.00762 Eigenvalues --- 0.01073 0.01115 0.01231 0.01452 0.01547 Eigenvalues --- 0.01629 0.01685 0.01710 0.01811 0.01813 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 0.02244 0.02263 0.02268 0.02273 Eigenvalues --- 0.02282 0.02297 0.02301 0.02381 0.02479 Eigenvalues --- 0.02528 0.02555 0.02587 0.04169 0.04423 Eigenvalues --- 0.04829 0.05364 0.05420 0.05530 0.05613 Eigenvalues --- 0.05831 0.06593 0.07262 0.09539 0.12610 Eigenvalues --- 0.14829 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 0.16491 Eigenvalues --- 0.17493 0.17739 0.19498 0.21946 0.22106 Eigenvalues --- 0.22307 0.22685 0.23313 0.23514 0.23688 Eigenvalues --- 0.23729 0.24370 0.24625 0.24839 0.24993 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26084 0.27358 0.27845 0.28966 0.29202 Eigenvalues --- 0.30527 0.31419 0.32875 0.34075 0.34558 Eigenvalues --- 0.34655 0.34710 0.34743 0.34889 0.35056 Eigenvalues --- 0.35378 0.35467 0.35533 0.35547 0.35579 Eigenvalues --- 0.35623 0.35647 0.35844 0.35915 0.36047 Eigenvalues --- 0.36178 0.37889 0.40330 0.42144 0.42804 Eigenvalues --- 0.43267 0.43384 0.44007 0.46061 0.46397 Eigenvalues --- 0.46920 0.47086 0.47184 0.47248 0.47433 Eigenvalues --- 0.48245 0.48469 0.48622 0.50101 0.51573 Eigenvalues --- 0.52139 0.53248 0.54084 0.55734 0.59747 Eigenvalues --- 0.62735 0.64948 1.29850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.71069125D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36069 0.34279 0.29653 Iteration 1 RMS(Cart)= 0.10093177 RMS(Int)= 0.00098007 Iteration 2 RMS(Cart)= 0.00287044 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28051 -0.00041 0.00213 -0.00407 -0.00193 3.27858 R2 3.24667 0.00039 0.00142 -0.00170 -0.00028 3.24640 R3 2.56388 0.00041 0.00184 -0.00257 -0.00074 2.56314 R4 2.54478 -0.00086 -0.00453 0.00661 0.00208 2.54686 R5 2.65978 -0.00034 -0.00415 0.00627 0.00213 2.66191 R6 1.84619 -0.00071 -0.00311 0.00487 0.00176 1.84795 R7 2.55743 -0.00148 -0.00104 0.00044 -0.00060 2.55683 R8 2.53773 0.00129 0.00342 -0.00433 -0.00091 2.53682 R9 2.74015 -0.00093 -0.00476 0.00671 0.00195 2.74210 R10 2.48954 -0.00004 -0.00033 0.00047 0.00014 2.48968 R11 2.56770 -0.00016 -0.00033 0.00034 0.00000 2.56770 R12 2.49550 -0.00246 -0.00439 0.00521 0.00082 2.49632 R13 2.45744 -0.00055 -0.00154 0.00235 0.00081 2.45826 R14 2.61205 -0.00058 -0.00093 0.00109 0.00016 2.61221 R15 2.18759 -0.00079 -0.00077 0.00097 0.00020 2.18779 R16 2.04330 -0.00032 -0.00052 0.00040 -0.00012 2.04318 R17 2.04130 0.00012 0.00041 -0.00057 -0.00016 2.04114 R18 2.93388 -0.00029 -0.00024 0.00026 0.00002 2.93390 R19 2.05799 0.00083 0.00132 -0.00129 0.00003 2.05802 R20 2.05768 -0.00016 0.00079 -0.00142 -0.00063 2.05705 R21 2.95529 -0.00037 -0.00095 0.00222 0.00127 2.95656 R22 2.88361 -0.00042 0.00003 -0.00111 -0.00108 2.88253 R23 2.90080 0.00004 -0.00009 0.00023 0.00013 2.90093 R24 2.84952 -0.00134 -0.00184 0.00235 0.00051 2.85002 R25 2.06278 -0.00037 0.00067 -0.00124 -0.00057 2.06221 R26 2.06224 -0.00014 -0.00033 0.00037 0.00003 2.06227 R27 2.06279 0.00023 0.00053 -0.00053 -0.00000 2.06279 R28 2.06234 0.00004 0.00000 0.00000 0.00000 2.06235 R29 2.57638 0.00047 0.00030 -0.00033 -0.00004 2.57635 R30 2.03982 -0.00014 -0.00028 0.00026 -0.00002 2.03980 R31 2.78474 0.00017 -0.00003 0.00028 0.00026 2.78500 R32 2.70878 0.00062 0.00124 -0.00132 -0.00009 2.70870 R33 2.64501 -0.00064 -0.00127 0.00143 0.00015 2.64516 R34 2.64399 -0.00097 -0.00150 0.00153 0.00003 2.64402 R35 2.61416 0.00038 0.00007 0.00023 0.00029 2.61445 R36 2.04796 0.00011 0.00051 -0.00069 -0.00018 2.04778 R37 2.64350 -0.00086 -0.00108 0.00092 -0.00016 2.64334 R38 2.04779 -0.00002 0.00019 -0.00033 -0.00014 2.04765 R39 2.64153 -0.00054 -0.00093 0.00098 0.00004 2.64157 R40 2.61572 0.00044 0.00020 0.00008 0.00028 2.61601 R41 2.04818 -0.00011 0.00005 -0.00022 -0.00017 2.04801 R42 2.04612 -0.00002 0.00011 -0.00018 -0.00007 2.04605 R43 2.63219 -0.00029 -0.00046 0.00035 -0.00011 2.63208 R44 2.63143 0.00048 0.00000 0.00030 0.00031 2.63174 R45 2.61478 -0.00017 0.00051 -0.00099 -0.00048 2.61431 R46 2.04319 0.00011 0.00009 0.00003 0.00012 2.04331 R47 2.61383 -0.00026 0.00033 -0.00071 -0.00038 2.61345 R48 2.62438 0.00024 0.00011 0.00007 0.00019 2.62457 R49 2.04697 -0.00008 -0.00005 -0.00002 -0.00007 2.04690 R50 2.61218 -0.00009 -0.00035 0.00051 0.00016 2.61234 R51 2.04707 0.00004 0.00017 -0.00022 -0.00005 2.04702 A1 1.56345 -0.00085 -0.00160 0.00180 0.00022 1.56366 A2 1.85948 0.00001 0.00609 -0.00896 -0.00287 1.85661 A3 1.90773 0.00095 0.00029 0.00143 0.00172 1.90945 A4 2.11189 -0.00065 -0.00411 0.00517 0.00105 2.11294 A5 2.26296 -0.00029 0.00371 -0.00636 -0.00265 2.26031 A6 1.79586 -0.00219 -0.00238 -0.00036 -0.00274 1.79312 A7 1.79094 -0.00132 -0.00089 -0.00164 -0.00253 1.78841 A8 1.96037 -0.00016 0.00021 0.00010 0.00032 1.96070 A9 2.00161 0.00227 0.00265 0.00045 0.00310 2.00471 A10 2.12727 -0.00117 -0.00110 -0.00069 -0.00179 2.12548 A11 2.15427 -0.00110 -0.00154 0.00023 -0.00131 2.15296 A12 1.92863 0.00030 0.00032 0.00013 0.00045 1.92908 A13 2.14417 0.00025 0.00044 0.00018 0.00062 2.14479 A14 2.21031 -0.00055 -0.00073 -0.00038 -0.00110 2.20921 A15 1.96487 0.00093 0.00051 0.00116 0.00167 1.96654 A16 1.89992 -0.00028 0.00326 -0.00593 -0.00268 1.89724 A17 1.85723 -0.00044 -0.00254 0.00241 -0.00014 1.85709 A18 1.92806 -0.00051 -0.00310 0.00421 0.00112 1.92917 A19 1.91669 -0.00006 0.00040 -0.00088 -0.00048 1.91621 A20 1.89462 0.00036 0.00160 -0.00118 0.00042 1.89504 A21 1.91630 -0.00029 0.00206 -0.00417 -0.00211 1.91419 A22 1.92402 -0.00082 -0.00272 0.00559 0.00287 1.92689 A23 1.87031 0.00057 -0.00109 0.00001 -0.00108 1.86923 A24 1.91082 0.00140 0.00165 0.00103 0.00268 1.91350 A25 1.91375 -0.00095 -0.00124 0.00081 -0.00042 1.91333 A26 1.92832 0.00005 0.00128 -0.00334 -0.00206 1.92626 A27 1.94737 0.00027 -0.00181 0.00194 0.00015 1.94752 A28 1.93419 -0.00010 -0.00330 0.00786 0.00457 1.93876 A29 1.88284 -0.00009 0.00154 -0.00330 -0.00177 1.88107 A30 1.91145 -0.00082 -0.00125 -0.00078 -0.00202 1.90943 A31 1.90028 -0.00008 0.00240 -0.00475 -0.00235 1.89793 A32 1.88621 0.00086 0.00270 -0.00135 0.00134 1.88755 A33 1.92417 0.00027 -0.00224 0.00388 0.00164 1.92581 A34 1.92493 0.00013 0.00220 -0.00281 -0.00060 1.92433 A35 1.93364 -0.00023 -0.00038 -0.00013 -0.00050 1.93314 A36 1.89617 -0.00011 0.00098 -0.00145 -0.00047 1.89570 A37 1.89652 -0.00014 -0.00144 0.00155 0.00012 1.89664 A38 1.88747 0.00008 0.00090 -0.00112 -0.00022 1.88725 A39 1.98207 0.00098 0.00093 -0.00100 -0.00008 1.98199 A40 2.13766 0.00130 -0.00141 0.00315 0.00172 2.13938 A41 2.16309 -0.00229 0.00058 -0.00262 -0.00205 2.16103 A42 1.92724 0.00046 0.00059 -0.00010 0.00049 1.92773 A43 2.11018 -0.00019 0.00127 -0.00230 -0.00103 2.10915 A44 2.24553 -0.00027 -0.00188 0.00242 0.00054 2.24607 A45 1.99156 -0.00044 -0.00013 -0.00086 -0.00099 1.99058 A46 2.08594 0.00028 -0.00045 0.00138 0.00093 2.08687 A47 2.20562 0.00016 0.00056 -0.00051 0.00005 2.20567 A48 2.11190 0.00019 0.00129 -0.00180 -0.00051 2.11139 A49 2.09354 0.00022 -0.00020 0.00081 0.00061 2.09415 A50 2.07774 -0.00041 -0.00109 0.00099 -0.00010 2.07764 A51 2.10690 0.00028 0.00065 -0.00056 0.00009 2.10699 A52 2.09911 -0.00030 -0.00145 0.00165 0.00020 2.09931 A53 2.07706 0.00002 0.00077 -0.00105 -0.00028 2.07678 A54 2.08851 0.00030 0.00143 -0.00174 -0.00031 2.08820 A55 2.09844 0.00018 0.00161 -0.00198 -0.00037 2.09807 A56 2.09621 -0.00048 -0.00304 0.00372 0.00068 2.09689 A57 2.09223 0.00017 0.00094 -0.00110 -0.00016 2.09207 A58 2.09316 0.00055 0.00210 -0.00250 -0.00039 2.09277 A59 2.09779 -0.00073 -0.00305 0.00360 0.00055 2.09834 A60 2.08800 0.00051 0.00234 -0.00281 -0.00047 2.08754 A61 2.09603 -0.00051 -0.00300 0.00366 0.00066 2.09669 A62 2.09914 -0.00001 0.00066 -0.00085 -0.00019 2.09895 A63 2.10739 0.00004 -0.00030 0.00054 0.00024 2.10763 A64 2.08478 -0.00024 -0.00195 0.00259 0.00064 2.08542 A65 2.09099 0.00020 0.00226 -0.00315 -0.00088 2.09010 A66 2.10797 -0.00140 -0.00171 0.00050 -0.00119 2.10678 A67 2.13411 0.00121 0.00070 0.00049 0.00121 2.13532 A68 2.04107 0.00018 0.00092 -0.00095 -0.00003 2.04104 A69 2.09205 0.00007 0.00026 -0.00047 -0.00022 2.09184 A70 2.09116 -0.00011 -0.00164 0.00237 0.00072 2.09189 A71 2.09997 0.00004 0.00138 -0.00189 -0.00051 2.09946 A72 2.06793 0.00009 0.00177 -0.00264 -0.00088 2.06705 A73 2.07490 -0.00009 -0.00029 0.00035 0.00006 2.07496 A74 2.14035 -0.00000 -0.00148 0.00229 0.00082 2.14117 A75 2.06149 0.00003 0.00119 -0.00183 -0.00064 2.06084 A76 2.09979 -0.00011 -0.00250 0.00371 0.00121 2.10100 A77 2.12191 0.00008 0.00131 -0.00188 -0.00057 2.12134 A78 2.07899 0.00012 -0.00014 0.00042 0.00028 2.07927 A79 2.12211 0.00005 0.00141 -0.00206 -0.00065 2.12146 A80 2.08209 -0.00017 -0.00126 0.00164 0.00037 2.08246 A81 2.07715 0.00082 0.00117 -0.00078 0.00039 2.07754 A82 2.05362 -0.00042 -0.00044 0.00025 -0.00019 2.05343 A83 2.15241 -0.00040 -0.00073 0.00053 -0.00021 2.15221 A84 3.13401 0.00064 0.00557 -0.00001 0.00556 3.13957 A85 3.14598 -0.00024 -0.00341 0.00385 0.00044 3.14642 D1 0.00326 -0.00006 -0.00374 0.00747 0.00372 0.00699 D2 3.11675 -0.00036 0.00102 -0.01020 -0.00919 3.10756 D3 0.00414 0.00006 0.00261 -0.00462 -0.00201 0.00213 D4 -3.11645 0.00004 0.00332 -0.00527 -0.00195 -3.11839 D5 1.26682 -0.00011 -0.04341 0.05480 0.01138 1.27820 D6 -0.83973 -0.00114 -0.04505 0.05264 0.00758 -0.83214 D7 -2.93899 -0.00108 -0.04439 0.05347 0.00909 -2.92990 D8 0.00123 0.00006 0.00149 -0.00207 -0.00058 0.00066 D9 3.10892 0.00011 -0.00150 0.00449 0.00298 3.11190 D10 -0.00208 -0.00007 -0.00150 0.00149 -0.00000 -0.00209 D11 -3.13134 -0.00010 -0.00509 0.00729 0.00221 -3.12913 D12 -3.10592 -0.00012 0.00207 -0.00612 -0.00406 -3.10999 D13 0.04801 -0.00014 -0.00152 -0.00032 -0.00185 0.04616 D14 -1.57152 -0.00015 -0.00898 0.01415 0.00516 -1.56636 D15 2.56777 0.00007 -0.00771 0.01223 0.00453 2.57229 D16 0.52896 0.00002 -0.00986 0.01532 0.00545 0.53441 D17 1.52850 -0.00007 -0.01279 0.02242 0.00963 1.53813 D18 -0.61540 0.00016 -0.01152 0.02051 0.00899 -0.60640 D19 -2.65421 0.00011 -0.01367 0.02359 0.00992 -2.64429 D20 -0.00002 -0.00004 -0.00106 0.00205 0.00099 0.00097 D21 3.13346 0.00001 -0.00008 0.00042 0.00035 3.13381 D22 -0.00118 -0.00001 0.00020 -0.00119 -0.00100 -0.00218 D23 -3.13452 -0.00006 -0.00080 0.00046 -0.00034 -3.13486 D24 0.00192 0.00004 0.00079 -0.00022 0.00056 0.00248 D25 3.13059 0.00008 0.00455 -0.00629 -0.00174 3.12885 D26 -0.00972 0.00005 0.00378 -0.00813 -0.00436 -0.01407 D27 -3.12273 0.00028 -0.00103 0.00972 0.00867 -3.11406 D28 0.01319 -0.00001 -0.00172 0.00450 0.00278 0.01597 D29 -3.13972 -0.00004 -0.00325 0.00576 0.00251 -3.13721 D30 0.93486 0.00012 -0.02023 0.02015 -0.00007 0.93479 D31 3.04936 -0.00018 -0.02123 0.02508 0.00384 3.05321 D32 -1.11562 0.00017 -0.01938 0.02212 0.00273 -1.11289 D33 3.06290 0.00004 -0.01791 0.01636 -0.00155 3.06136 D34 -1.10578 -0.00026 -0.01892 0.02129 0.00237 -1.10341 D35 1.01243 0.00008 -0.01707 0.01833 0.00125 1.01368 D36 -1.13103 0.00013 -0.01762 0.01698 -0.00063 -1.13166 D37 0.98348 -0.00017 -0.01862 0.02191 0.00328 0.98676 D38 3.10168 0.00017 -0.01678 0.01895 0.00217 3.10385 D39 -1.01266 -0.00063 -0.02083 -0.05324 -0.07407 -1.08673 D40 1.12236 -0.00156 -0.02599 -0.04731 -0.07331 1.04905 D41 -3.09916 -0.00064 -0.02368 -0.04647 -0.07015 3.11388 D42 -3.12249 -0.00065 -0.02273 -0.05227 -0.07500 3.08570 D43 -0.98747 -0.00158 -0.02789 -0.04634 -0.07424 -1.06171 D44 1.07420 -0.00066 -0.02558 -0.04549 -0.07108 1.00312 D45 1.05131 -0.00040 -0.02308 -0.05182 -0.07489 0.97642 D46 -3.09686 -0.00134 -0.02824 -0.04589 -0.07413 3.11219 D47 -1.03519 -0.00041 -0.02593 -0.04504 -0.07097 -1.10616 D48 -0.03640 0.00042 0.01559 0.00406 0.01965 -0.01675 D49 3.11392 0.00079 0.02289 -0.00136 0.02154 3.13546 D50 2.04263 -0.00012 0.01675 -0.00047 0.01627 2.05890 D51 -1.09024 0.00025 0.02405 -0.00589 0.01816 -1.07208 D52 -2.13292 0.00103 0.01881 -0.00080 0.01801 -2.11491 D53 1.01740 0.00140 0.02612 -0.00622 0.01990 1.03731 D54 1.00784 -0.00023 -0.00793 0.01486 0.00693 1.01476 D55 3.10181 -0.00011 -0.00674 0.01375 0.00701 3.10881 D56 -1.09218 -0.00008 -0.00443 0.01045 0.00602 -1.08615 D57 -1.14019 0.00029 -0.00165 0.00408 0.00243 -1.13776 D58 0.95378 0.00041 -0.00047 0.00297 0.00251 0.95629 D59 3.04298 0.00044 0.00184 -0.00032 0.00152 3.04451 D60 3.08400 -0.00022 -0.00559 0.00892 0.00333 3.08733 D61 -1.10522 -0.00011 -0.00440 0.00781 0.00341 -1.10181 D62 0.98399 -0.00008 -0.00209 0.00452 0.00243 0.98641 D63 2.41036 -0.00002 -0.01305 0.00709 -0.00596 2.40440 D64 -0.76229 -0.00028 -0.00779 -0.01239 -0.02017 -0.78246 D65 -1.71702 -0.00031 -0.01840 0.01433 -0.00407 -1.72109 D66 1.39352 -0.00058 -0.01313 -0.00515 -0.01828 1.37524 D67 0.35074 -0.00037 -0.01465 0.00741 -0.00725 0.34349 D68 -2.82191 -0.00063 -0.00939 -0.01207 -0.02146 -2.84337 D69 -0.01046 -0.00004 -0.00113 0.00119 0.00007 -0.01040 D70 -3.13982 -0.00001 0.00054 -0.00018 0.00036 -3.13947 D71 3.10805 -0.00002 -0.00184 0.00182 -0.00003 3.10802 D72 -0.02131 0.00001 -0.00018 0.00045 0.00026 -0.02105 D73 2.84114 0.00004 0.00104 -0.00077 0.00027 2.84141 D74 -0.30206 0.00002 -0.00007 0.00049 0.00042 -0.30163 D75 -0.31328 0.00001 -0.00071 0.00065 -0.00005 -0.31333 D76 2.82670 -0.00002 -0.00181 0.00192 0.00011 2.82681 D77 3.12952 -0.00002 -0.00211 0.00295 0.00085 3.13037 D78 -0.02849 -0.00005 -0.00390 0.00513 0.00123 -0.02726 D79 -0.01047 -0.00000 -0.00101 0.00170 0.00069 -0.00978 D80 3.11470 -0.00003 -0.00280 0.00388 0.00108 3.11577 D81 -3.13291 0.00003 0.00225 -0.00303 -0.00078 -3.13369 D82 0.00003 0.00006 0.00356 -0.00473 -0.00117 -0.00114 D83 0.00710 0.00001 0.00117 -0.00180 -0.00063 0.00648 D84 3.14004 0.00004 0.00248 -0.00350 -0.00101 3.13903 D85 0.00691 -0.00001 -0.00017 0.00000 -0.00016 0.00675 D86 3.13971 -0.00002 -0.00051 0.00041 -0.00010 3.13962 D87 -3.11846 0.00002 0.00162 -0.00217 -0.00055 -3.11901 D88 0.01434 0.00001 0.00128 -0.00176 -0.00048 0.01386 D89 3.13841 0.00002 0.00150 -0.00216 -0.00066 3.13775 D90 0.00011 0.00002 0.00121 -0.00165 -0.00044 -0.00033 D91 0.00560 0.00002 0.00181 -0.00253 -0.00072 0.00487 D92 -3.13271 0.00002 0.00153 -0.00203 -0.00050 -3.13321 D93 3.14146 -0.00001 -0.00134 0.00207 0.00073 -3.14100 D94 0.00394 -0.00003 -0.00219 0.00297 0.00077 0.00471 D95 -0.00342 -0.00001 -0.00106 0.00156 0.00051 -0.00292 D96 -3.14094 -0.00003 -0.00191 0.00246 0.00055 -3.14039 D97 -0.00024 -0.00000 -0.00014 0.00018 0.00003 -0.00021 D98 -3.13315 -0.00003 -0.00144 0.00185 0.00041 -3.13274 D99 3.13727 0.00002 0.00071 -0.00072 -0.00001 3.13726 D100 0.00436 -0.00001 -0.00059 0.00096 0.00037 0.00473 D101 -3.12824 0.00007 0.00259 -0.00207 0.00053 -3.12771 D102 0.01313 0.00016 0.00034 0.00200 0.00235 0.01548 D103 0.00508 -0.00027 -0.00434 0.00308 -0.00126 0.00382 D104 -3.13674 -0.00018 -0.00658 0.00715 0.00056 -3.13618 D105 -0.01474 0.00044 0.00049 0.00273 0.00322 -0.01152 D106 3.12806 -0.00012 -0.00343 0.00307 -0.00036 3.12770 D107 3.13527 0.00080 0.00755 -0.00250 0.00505 3.14032 D108 -0.00512 0.00024 0.00363 -0.00216 0.00147 -0.00365 D109 3.13889 0.00013 0.00240 -0.00198 0.00041 3.13930 D110 -0.00177 0.00011 0.00223 -0.00215 0.00008 -0.00169 D111 -0.00248 0.00004 0.00466 -0.00607 -0.00142 -0.00390 D112 3.14005 0.00002 0.00449 -0.00624 -0.00175 3.13830 D113 3.14068 0.00008 0.00073 -0.00010 0.00063 3.14131 D114 0.00133 -0.00008 -0.00145 0.00127 -0.00019 0.00115 D115 -0.00185 0.00011 0.00089 0.00007 0.00096 -0.00089 D116 -3.14120 -0.00005 -0.00128 0.00144 0.00015 -3.14105 D117 0.00192 -0.00014 -0.00169 0.00092 -0.00077 0.00116 D118 -3.13782 -0.00026 -0.00240 0.00062 -0.00178 -3.13960 D119 3.14124 0.00002 0.00052 -0.00045 0.00006 3.14130 D120 0.00149 -0.00010 -0.00019 -0.00076 -0.00095 0.00054 D121 -3.13878 -0.00059 -0.00448 0.00049 -0.00399 3.14041 D122 0.00162 -0.00004 -0.00061 0.00015 -0.00046 0.00117 D123 0.00101 -0.00047 -0.00379 0.00078 -0.00300 -0.00200 D124 3.14141 0.00008 0.00008 0.00045 0.00053 -3.14124 Item Value Threshold Converged? Maximum Force 0.002458 0.000002 NO RMS Force 0.000555 0.000001 NO Maximum Displacement 0.386525 0.000006 NO RMS Displacement 0.101362 0.000004 NO Predicted change in Energy=-3.446967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977667 7.913026 6.688525 2 9 0 -1.996384 10.794846 2.798446 3 9 0 2.395166 9.353661 -0.026105 4 8 0 1.088808 8.448283 4.503272 5 7 0 1.122891 11.242979 5.068202 6 7 0 2.142794 10.987923 5.919902 7 7 0 2.697744 12.655276 4.505967 8 7 0 -0.489030 7.384118 6.505787 9 7 0 3.762510 4.206573 11.984268 10 6 0 3.059533 11.856106 5.543600 11 6 0 1.474532 12.235885 4.235977 12 6 0 -0.102447 10.467069 5.113764 13 6 0 -0.052478 9.215041 4.197054 14 6 0 -1.350530 8.364840 4.397088 15 6 0 -1.384378 7.155099 3.452664 16 6 0 -1.473966 7.890551 5.823407 17 6 0 -2.194707 7.203887 8.043272 18 6 0 -0.873990 6.996945 7.775715 19 6 0 2.981777 4.682357 11.274042 20 6 0 0.120715 6.406380 8.688817 21 6 0 -0.119794 6.332565 10.065782 22 6 0 0.811983 5.765123 10.916601 23 6 0 2.011030 5.266950 10.396270 24 6 0 2.267333 5.341152 9.024115 25 6 0 1.325767 5.907630 8.182136 26 6 0 0.077490 9.650956 2.741088 27 6 0 1.194045 9.294209 1.988738 28 6 0 1.301445 9.713061 0.674618 29 6 0 0.334437 10.483553 0.055052 30 6 0 -0.785825 10.844002 0.792635 31 6 0 -0.890659 10.424534 2.105668 32 1 0 4.018829 11.921611 6.038038 33 1 0 0.815477 12.622249 3.472409 34 1 0 0.907454 8.014219 5.360576 35 1 0 -2.205855 9.005743 4.176763 36 1 0 -2.747120 6.965128 8.939357 37 1 0 -1.035779 6.734250 10.482791 38 1 0 0.618048 5.713948 11.981443 39 1 0 3.196360 4.953692 8.622470 40 1 0 1.518266 5.958874 7.117897 41 1 0 1.972375 8.689881 2.433873 42 1 0 0.456526 10.790472 -0.976531 43 1 0 -1.578225 11.444664 0.362862 44 1 0 -0.934643 11.111795 4.834795 45 1 0 -0.233658 10.160232 6.149893 46 1 0 -0.508917 6.523701 3.613467 47 1 0 -2.281304 6.559708 3.633171 48 1 0 -1.395339 7.478259 2.410318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939689 0.000000 3 F 8.719462 5.416716 0.000000 4 O 4.647370 4.234525 4.800160 0.000000 5 N 5.525271 3.883619 5.580338 2.851427 0.000000 6 N 6.022035 5.187829 6.171670 3.093138 1.353015 7 N 7.711211 5.330259 5.615327 4.504161 2.188801 8 N 2.550774 5.258285 7.406977 2.762624 4.422189 9 N 9.338773 12.686589 13.138158 9.005892 10.213255 10 C 7.301132 5.850166 6.142087 4.071768 2.086267 11 C 6.672644 4.023723 5.226866 3.816564 1.342427 12 C 4.155707 3.009175 5.822027 2.422248 1.451057 13 C 4.057019 2.868913 4.883160 1.408623 2.500585 14 C 2.846471 2.979549 5.879851 2.443074 3.853815 15 C 3.685624 3.748375 5.587527 2.982072 5.060349 16 C 1.734950 4.225901 7.164333 2.936262 4.307293 17 C 1.717918 6.359444 9.529077 4.986140 6.014296 18 C 2.539024 6.360584 8.781223 4.082627 5.417284 19 C 8.184079 11.574988 12.241671 7.975516 9.220069 20 C 3.983857 7.644424 9.476785 4.756612 6.124206 21 C 4.697995 8.731994 10.830430 6.072767 7.115633 22 C 6.070549 9.954371 11.624409 6.957498 8.019186 23 C 6.755457 10.214889 11.201548 6.760090 8.055435 24 C 6.291227 9.310265 9.900660 5.610812 7.196566 25 C 4.977151 7.994104 8.966268 4.477177 6.180914 26 C 5.285513 2.369120 3.621790 2.361033 3.007135 27 C 6.434193 3.617509 2.346448 2.655098 3.644978 28 C 7.597237 4.068978 1.347741 4.037755 4.655761 29 C 7.847331 3.613286 2.351563 4.949551 5.131283 30 C 6.939475 2.343320 3.606959 4.798181 4.699240 31 C 5.627242 1.356355 4.060526 3.684069 3.674350 32 H 8.089675 6.924402 6.782660 4.796304 3.128511 33 H 6.848951 3.420554 5.041695 4.308059 2.131535 34 H 4.107050 4.767460 5.746627 0.977891 3.249121 35 H 2.845817 2.268155 6.241358 3.357406 4.108582 36 H 2.453142 7.276067 10.607908 6.049210 6.947146 37 H 4.422318 8.744162 11.360880 6.573160 7.369279 38 H 6.766099 10.815648 12.672288 7.976293 8.866677 39 H 7.114520 9.746944 9.736502 5.798425 7.515798 40 H 4.921025 7.375436 7.958033 3.635637 5.681491 41 H 6.573316 4.507198 2.582798 2.263067 3.765584 42 H 8.878427 4.501914 2.593465 5.992818 6.098164 43 H 7.378680 2.555227 4.506820 5.764925 5.429266 44 H 4.224026 2.318290 6.148740 3.361332 2.074882 45 H 3.587429 3.839549 6.760489 2.718647 2.045146 46 H 4.181020 4.595595 5.448748 2.654899 5.201022 47 H 3.413441 4.326008 6.562458 3.959981 5.964972 48 H 4.582122 3.392882 4.880698 3.390042 5.251566 6 7 8 9 10 6 N 0.000000 7 N 2.255492 0.000000 8 N 4.500797 6.476103 0.000000 9 N 9.240493 11.333106 7.627984 0.000000 10 C 1.317481 1.358767 5.789368 10.024556 0.000000 11 C 2.199906 1.320996 5.705021 11.390378 2.089579 12 C 2.441773 3.605376 3.404667 10.066554 3.480273 13 C 3.306136 4.415241 2.978776 10.013969 4.298025 14 C 4.626321 5.899848 2.480043 10.049859 5.740391 15 C 5.763571 6.930015 3.189931 10.390984 6.798517 16 C 4.762770 6.468493 1.300853 8.885302 6.029638 17 C 6.135270 8.134263 2.303405 7.746210 7.449734 18 C 5.336003 7.447498 1.382321 6.855307 6.638251 19 C 8.314497 10.462072 6.487085 1.157729 9.181867 20 C 5.722432 7.948962 2.468477 5.381619 6.944678 21 C 6.631740 8.878441 3.730370 4.824181 7.814585 22 C 7.349537 9.598256 4.875352 3.503512 8.427378 23 C 7.265313 9.473891 5.086115 2.591103 8.250136 24 C 6.444973 8.607864 4.255964 3.505043 7.428741 25 C 5.620909 7.805592 2.878134 4.825714 6.734403 26 C 4.019679 4.359640 4.430853 11.342709 4.648585 27 C 4.384386 4.460305 5.185067 11.506158 4.762395 28 C 5.463163 5.028470 6.529342 12.817427 5.602723 29 C 6.158004 5.487462 7.203928 13.908931 6.279667 30 C 5.906470 5.404146 6.685730 13.783884 6.195386 31 C 4.905877 4.859453 5.363440 12.565897 5.428886 32 H 2.098865 2.151923 6.413145 9.743980 1.081207 33 H 3.228469 2.147618 6.192022 12.327220 3.148428 34 H 3.268306 5.047267 1.912774 8.156152 4.407384 35 H 5.087075 6.121499 3.316852 10.936661 6.141428 36 H 7.015073 9.037658 3.346160 7.697817 8.316854 37 H 7.001215 9.204355 4.066672 5.627359 8.209786 38 H 8.178138 10.411047 5.830772 3.487094 9.226742 39 H 6.695208 8.746919 4.895857 3.490043 7.559198 40 H 5.207356 7.283896 2.536777 5.638152 6.295336 41 H 4.178808 4.532559 4.933966 10.701154 4.569168 42 H 7.102343 6.209536 8.275410 14.908372 7.100939 43 H 6.703379 6.075756 7.443783 14.695934 6.965496 44 H 3.265490 3.960390 4.109302 10.993649 4.124300 45 H 2.526954 4.185791 2.810460 9.244206 3.753490 46 H 5.681592 6.976778 3.017653 9.679074 6.700282 47 H 6.664148 7.918878 3.484798 10.573824 7.760549 48 H 6.095351 6.924346 4.195608 11.356402 6.987767 11 12 13 14 15 11 C 0.000000 12 C 2.527070 0.000000 13 C 3.385081 1.552555 0.000000 14 C 4.794989 2.547685 1.564543 0.000000 15 C 5.882290 3.920682 2.563482 1.535109 0.000000 16 C 5.485936 3.003847 2.533757 1.508168 2.483816 17 C 7.299302 4.858798 4.840173 3.918559 4.661834 18 C 6.744760 4.441060 4.289713 3.676050 4.355948 19 C 10.433692 8.995796 8.935081 8.923120 9.292562 20 C 7.459472 5.414794 5.300425 4.941565 5.499381 21 C 8.448531 6.451116 6.538743 6.146458 6.782998 22 C 9.324188 7.524453 7.602732 7.344321 7.903569 23 C 9.316819 7.707976 7.633857 7.542361 7.956606 24 C 8.431616 6.868895 6.609770 6.606134 6.904091 25 C 7.459297 5.678308 5.359049 5.246622 5.591867 26 C 3.296707 2.515553 1.525369 2.536863 2.978708 27 C 3.712441 3.580821 2.537074 3.624739 3.656109 28 C 4.367824 4.716509 3.806401 4.765234 4.634043 29 C 4.674465 5.077569 4.349139 5.116770 5.057341 30 C 4.347776 4.391041 3.844656 4.411033 4.587159 31 C 3.662422 3.109941 2.557209 3.115192 3.570345 32 H 3.133631 4.467090 5.224010 6.646304 7.654962 33 H 1.080123 2.860320 3.589919 4.865403 5.893172 34 H 4.405538 2.664073 1.928011 2.479867 3.103339 35 H 4.897201 2.727228 2.163620 1.091274 2.150356 36 H 8.229521 5.821773 5.900224 4.953975 5.656586 37 H 8.694385 6.605414 6.828740 6.308223 7.051335 38 H 10.161765 8.383095 8.561774 8.271939 8.878441 39 H 8.673889 7.320550 6.949701 7.082654 7.249568 40 H 6.907115 5.192983 4.647707 4.628333 4.825996 41 H 4.008687 3.826892 2.735805 3.873185 3.829006 42 H 5.504162 6.124438 5.432039 6.166435 6.018524 43 H 4.994634 5.069979 4.690432 5.080565 5.290068 44 H 2.725120 1.089058 2.186916 2.812527 4.215210 45 H 3.299897 1.088543 2.177105 2.746481 4.198812 46 H 6.078703 4.238662 2.791455 2.170753 1.091308 47 H 6.832911 4.712435 3.512325 2.169887 1.091581 48 H 5.848435 4.232395 2.830568 2.176072 1.091347 16 17 18 19 20 16 C 0.000000 17 C 2.432854 0.000000 18 C 2.229352 1.363343 0.000000 19 C 7.736639 6.602422 5.697592 0.000000 20 C 3.599493 2.532572 1.473757 4.223899 0.000000 21 C 4.717928 3.025724 2.500923 3.715215 1.399759 22 C 5.973579 4.400710 3.771613 2.451153 2.419108 23 C 6.319776 5.193896 4.264216 1.433380 2.790518 24 C 5.544483 4.933724 3.764049 2.450838 2.419733 25 C 4.163423 3.754105 2.488115 3.715312 1.399153 26 C 3.873852 6.266114 5.770316 10.292383 6.775295 27 C 4.877829 7.246410 6.560738 10.520553 7.374459 28 C 6.126538 8.533235 7.907931 11.852396 8.749608 29 C 6.577834 8.998024 8.557182 12.904574 9.550441 30 C 5.874102 8.234508 7.973143 12.728730 9.102966 31 C 4.536838 6.879553 6.625562 11.490319 7.778579 32 H 6.816620 8.055179 7.156223 8.994332 7.255322 33 H 5.758272 7.701470 7.281262 11.340203 8.144362 34 H 2.429129 4.180538 3.168798 7.097408 3.779060 35 H 2.119138 4.265759 4.331464 9.796660 5.703354 36 H 3.490914 1.079414 2.205378 6.594092 2.932481 37 H 4.820675 2.741337 2.724600 4.580076 2.159472 38 H 6.858246 5.063665 4.643319 2.674287 3.401204 39 H 6.186424 5.870472 4.632453 2.674042 3.402102 40 H 3.789530 4.023996 2.689462 4.587472 2.149698 41 H 4.899504 7.144096 6.285149 9.758470 6.911393 42 H 7.640385 10.062280 9.631351 13.919860 10.618473 43 H 6.516144 8.795052 8.673438 13.622638 9.878878 44 H 3.412424 5.210934 5.058130 9.906560 6.173184 45 H 2.606992 4.021265 3.613821 8.161069 4.545670 46 H 2.771900 4.788289 4.204943 8.617418 5.115601 47 H 2.687019 4.457741 4.396860 9.466117 5.599353 48 H 3.438799 5.696002 5.412111 10.273354 6.547281 21 22 23 24 25 21 C 0.000000 22 C 1.383508 0.000000 23 C 2.405239 1.398798 0.000000 24 C 2.786816 2.424726 1.397858 0.000000 25 C 2.412123 2.785961 2.404672 1.384331 0.000000 26 C 8.043741 9.081751 9.031052 7.927563 6.721286 27 C 8.702651 9.607661 9.358038 8.140955 7.060060 28 C 10.081747 10.987448 10.713634 9.474209 8.416931 29 C 10.846738 11.851788 11.703193 10.517817 9.379302 30 C 10.333823 11.438649 11.452324 10.361486 9.134074 31 C 8.983421 10.111461 10.185999 9.147601 7.889134 32 H 8.036688 8.484491 8.204265 7.435512 6.929481 33 H 9.160099 10.121076 10.172002 9.270582 8.217544 34 H 5.101192 5.994745 5.841540 4.734562 3.545970 35 H 6.795444 8.064390 8.393031 7.545559 6.173627 36 H 2.927765 4.244611 5.257985 5.271548 4.275523 37 H 1.083640 2.131109 3.382825 3.870272 3.399002 38 H 2.144029 1.083567 2.157077 3.406597 3.869511 39 H 3.870571 3.406862 2.156271 1.083759 2.145462 40 H 3.393068 3.868660 3.386637 2.139241 1.082722 41 H 8.257127 9.047508 8.667049 7.398127 6.418844 42 H 11.922153 12.916156 12.738383 11.532001 10.415321 43 H 11.063780 12.220953 12.317313 11.272022 10.011642 44 H 7.132198 8.284080 8.588901 7.816865 6.587677 45 H 5.477060 6.567485 6.856717 6.143260 4.964518 46 H 6.466862 7.460294 7.344112 6.195248 4.961688 47 H 6.789860 7.952870 8.113869 7.158021 5.842025 48 H 7.845110 8.953433 8.959279 7.856508 6.571543 26 27 28 29 30 26 C 0.000000 27 C 1.392836 0.000000 28 C 2.402545 1.383432 0.000000 29 C 2.823833 2.427469 1.382977 0.000000 30 C 2.442364 2.784314 2.376899 1.388862 0.000000 31 C 1.392658 2.374300 2.712825 2.389429 1.382389 32 H 5.617820 5.592806 6.405321 7.172090 7.194456 33 H 3.147703 3.663392 4.065363 4.060018 3.592703 34 H 3.198354 3.617983 4.999950 5.880012 5.633911 35 H 2.773289 4.053392 5.006643 5.062165 4.104632 36 H 7.321929 8.322770 9.604579 10.040229 9.233711 37 H 8.347485 9.147373 10.513619 11.165684 10.528611 38 H 10.058648 10.630343 12.012670 12.847894 12.388613 39 H 8.147532 8.176536 9.455720 10.591063 10.576381 40 H 5.904554 6.126814 7.460347 8.471007 8.317586 41 H 2.146773 1.081275 2.142900 3.399836 3.865431 42 H 3.906771 3.402287 2.144993 1.083175 2.162463 43 H 3.408041 3.866964 3.374632 2.162581 1.083235 44 H 2.746283 3.991863 4.925811 4.985097 4.053753 45 H 3.460653 4.483697 5.703958 6.129792 5.428871 46 H 3.299188 3.635317 4.699602 5.390175 5.167085 47 H 3.989429 4.718019 5.615404 5.919595 5.353529 48 H 2.645609 3.190659 3.908917 4.191801 3.783732 31 32 33 34 35 31 C 0.000000 32 H 6.465899 0.000000 33 H 3.099811 4.163509 0.000000 34 H 4.431395 5.040567 4.980720 0.000000 35 H 2.834104 7.121329 4.764838 3.475231 0.000000 36 H 7.881196 8.874821 8.636124 5.221511 5.209547 37 H 9.155077 8.497859 9.340296 5.625972 6.804024 38 H 11.045214 9.242535 10.962083 7.015047 8.928795 39 H 9.439414 7.477140 9.539312 5.024526 8.085007 40 H 7.132144 6.555390 7.627847 2.772311 5.639394 41 H 3.363585 5.255669 4.228532 3.186874 4.538176 42 H 3.383603 7.948186 4.824657 6.933242 6.068770 43 H 2.133257 7.985118 4.097047 6.551618 4.570350 44 H 2.814675 5.161442 2.683371 3.642080 2.546457 45 H 4.105759 4.604195 3.785648 2.555490 3.019213 46 H 4.199486 7.450936 6.242291 2.698173 3.058992 47 H 4.382241 8.615397 6.809574 3.907392 2.506845 48 H 3.004671 7.887771 5.698804 3.780758 2.471937 36 37 38 39 40 36 H 0.000000 37 H 2.316070 0.000000 38 H 4.705751 2.454001 0.000000 39 H 6.282614 4.954006 4.302137 0.000000 40 H 4.745923 4.294982 4.952218 2.467818 0.000000 41 H 8.220081 8.812410 10.091902 7.331847 5.441020 42 H 11.100515 12.247284 13.917840 11.563542 9.486379 43 H 9.746221 11.175652 13.139869 11.539085 9.236485 44 H 6.109612 7.146537 9.089675 8.326698 6.146700 45 H 4.930243 5.581645 7.382535 6.707213 4.653781 46 H 5.793921 6.892715 8.482262 6.425271 4.087729 47 H 5.342000 6.964129 8.877792 7.581371 5.190477 48 H 6.687225 8.114657 9.938459 8.126990 5.740987 41 42 43 44 45 41 H 0.000000 42 H 4.282655 0.000000 43 H 4.948199 2.522331 0.000000 44 H 4.481165 5.984154 4.530251 0.000000 45 H 4.564791 7.187452 6.078433 1.768145 0.000000 46 H 3.498655 6.340780 5.993808 4.766916 4.442249 47 H 4.906092 6.829673 5.920476 4.896825 4.846701 48 H 3.579117 5.086344 4.467425 4.392370 4.746251 46 47 48 46 H 0.000000 47 H 1.772863 0.000000 48 H 1.773272 1.767496 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2288703 0.0721395 0.0652428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.4512882219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.038196 -0.000287 -0.002737 Rot= 0.999999 -0.000253 -0.000557 0.001022 Ang= -0.14 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 2858 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3113 1481. Error on total polarization charges = 0.00973 SCF Done: E(RCAM-B3LYP) = -1794.77539304 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 -0.000415799 0.000839511 -0.000183112 2 9 -0.000496263 0.000476699 0.000475411 3 9 -0.001397673 0.000444320 0.000699013 4 8 -0.002232502 0.000393247 0.000424300 5 7 -0.000401936 -0.001498272 0.001270147 6 7 -0.000260546 -0.000903837 0.000437380 7 7 -0.001365388 -0.000339474 -0.000514025 8 7 -0.000265553 0.000814602 0.000423190 9 7 -0.000609873 0.000568898 -0.000688331 10 6 -0.001445345 0.000295677 -0.000836125 11 6 0.002163980 0.001555449 0.000261580 12 6 0.001456749 0.000038736 -0.000435934 13 6 0.000714225 -0.000227529 0.000214307 14 6 0.000539207 0.000144415 0.000251144 15 6 -0.000075972 -0.000232355 0.000214092 16 6 0.000431464 -0.000677518 -0.000465139 17 6 -0.000101439 -0.000198948 -0.000162868 18 6 0.000544325 -0.000009974 -0.000235965 19 6 0.000908540 -0.000997758 0.001206484 20 6 0.000349109 -0.000028846 0.000066861 21 6 0.000478658 -0.000289284 -0.000750204 22 6 0.000311620 -0.000010504 -0.000935744 23 6 0.000201566 0.000090392 0.000078713 24 6 -0.001004006 0.000338043 0.000618632 25 6 -0.000629816 0.000170512 0.000168191 26 6 -0.000007701 -0.000161877 -0.000593133 27 6 -0.000143899 0.000005308 0.000304185 28 6 0.001425162 -0.000328645 -0.000921211 29 6 0.000084077 -0.000100250 -0.000058756 30 6 0.000042476 -0.000082006 0.000172579 31 6 0.000485116 0.000116806 -0.000271125 32 1 -0.000175052 -0.000030907 -0.000114206 33 1 0.000184786 0.000067739 -0.000339200 34 1 0.001074453 -0.000388866 -0.000556771 35 1 -0.000171216 0.000270757 -0.000085080 36 1 0.000125071 -0.000079184 -0.000096794 37 1 -0.000162831 0.000210867 -0.000101052 38 1 0.000341923 -0.000139080 0.000072397 39 1 0.000052379 -0.000012377 0.000299474 40 1 -0.000240507 0.000253073 -0.000139387 41 1 0.000002867 0.000131810 0.000197037 42 1 0.000165122 -0.000074851 0.000071614 43 1 -0.000140754 0.000018061 0.000109421 44 1 -0.000414843 0.000267834 -0.000509692 45 1 -0.000001074 -0.000377908 0.000697591 46 1 0.000155963 0.000140999 0.000002802 47 1 -0.000127870 -0.000290453 0.000050432 48 1 0.000049017 -0.000173052 0.000206873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232502 RMS 0.000581840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002337186 RMS 0.000436925 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.99D-04 DEPred=-3.45D-04 R= 5.78D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 2.5227D-01 6.9052D-01 Trust test= 5.78D-01 RLast= 2.30D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00246 0.00303 0.00458 0.00599 0.00794 Eigenvalues --- 0.01093 0.01115 0.01236 0.01497 0.01583 Eigenvalues --- 0.01653 0.01684 0.01749 0.01812 0.01853 Eigenvalues --- 0.02045 0.02126 0.02131 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02220 0.02225 0.02238 Eigenvalues --- 0.02243 0.02248 0.02263 0.02273 0.02276 Eigenvalues --- 0.02282 0.02297 0.02303 0.02381 0.02486 Eigenvalues --- 0.02532 0.02549 0.02582 0.04200 0.04477 Eigenvalues --- 0.04927 0.05361 0.05413 0.05542 0.05615 Eigenvalues --- 0.05877 0.06674 0.07323 0.09586 0.12627 Eigenvalues --- 0.15502 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16048 0.16353 0.16506 Eigenvalues --- 0.17701 0.18897 0.20451 0.21869 0.22061 Eigenvalues --- 0.22297 0.22659 0.23203 0.23518 0.23684 Eigenvalues --- 0.23734 0.24306 0.24622 0.24941 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25160 Eigenvalues --- 0.26268 0.27264 0.27902 0.28975 0.29223 Eigenvalues --- 0.30546 0.31063 0.32986 0.34388 0.34555 Eigenvalues --- 0.34659 0.34711 0.34839 0.34894 0.35254 Eigenvalues --- 0.35467 0.35524 0.35534 0.35579 0.35620 Eigenvalues --- 0.35643 0.35751 0.35865 0.35956 0.36108 Eigenvalues --- 0.36359 0.39018 0.40442 0.42186 0.42805 Eigenvalues --- 0.43285 0.43317 0.44127 0.46062 0.46687 Eigenvalues --- 0.46935 0.47089 0.47183 0.47402 0.47497 Eigenvalues --- 0.48266 0.48506 0.48646 0.50240 0.51889 Eigenvalues --- 0.52078 0.53250 0.54062 0.56093 0.60151 Eigenvalues --- 0.63461 0.64901 1.30105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.67168642D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34492 0.23241 0.42306 -0.00039 Iteration 1 RMS(Cart)= 0.04572464 RMS(Int)= 0.00020554 Iteration 2 RMS(Cart)= 0.00058213 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27858 0.00004 0.00237 -0.00125 0.00112 3.27970 R2 3.24640 0.00035 0.00070 0.00033 0.00103 3.24743 R3 2.56314 0.00078 0.00122 0.00011 0.00132 2.56446 R4 2.54686 -0.00162 -0.00327 0.00021 -0.00305 2.54381 R5 2.66191 -0.00097 -0.00315 0.00046 -0.00269 2.65922 R6 1.84795 -0.00051 -0.00275 0.00095 -0.00180 1.84615 R7 2.55683 -0.00091 0.00020 -0.00112 -0.00092 2.55591 R8 2.53682 0.00135 0.00187 0.00054 0.00241 2.53923 R9 2.74210 -0.00156 -0.00329 -0.00016 -0.00345 2.73865 R10 2.48968 -0.00005 -0.00022 0.00002 -0.00019 2.48948 R11 2.56770 -0.00027 -0.00011 -0.00022 -0.00034 2.56736 R12 2.49632 -0.00234 -0.00211 -0.00112 -0.00323 2.49309 R13 2.45826 -0.00055 -0.00133 0.00034 -0.00099 2.45726 R14 2.61221 -0.00075 -0.00052 -0.00034 -0.00086 2.61135 R15 2.18779 -0.00107 -0.00043 -0.00017 -0.00060 2.18719 R16 2.04318 -0.00021 -0.00006 -0.00036 -0.00041 2.04277 R17 2.04114 0.00015 0.00030 0.00001 0.00031 2.04145 R18 2.93390 -0.00078 -0.00027 -0.00053 -0.00080 2.93310 R19 2.05802 0.00061 0.00053 0.00056 0.00109 2.05911 R20 2.05705 0.00077 0.00077 0.00020 0.00098 2.05802 R21 2.95656 -0.00098 -0.00203 0.00076 -0.00127 2.95529 R22 2.88253 -0.00005 0.00113 -0.00120 -0.00007 2.88246 R23 2.90093 0.00015 -0.00015 0.00023 0.00008 2.90102 R24 2.85002 -0.00107 -0.00166 0.00002 -0.00164 2.84838 R25 2.06221 0.00031 0.00054 0.00007 0.00061 2.06282 R26 2.06227 0.00005 -0.00014 0.00001 -0.00014 2.06214 R27 2.06279 0.00027 0.00016 0.00031 0.00047 2.06326 R28 2.06235 -0.00025 0.00002 -0.00021 -0.00019 2.06216 R29 2.57635 0.00023 0.00026 -0.00002 0.00025 2.57660 R30 2.03980 -0.00013 -0.00007 -0.00017 -0.00023 2.03956 R31 2.78500 -0.00013 -0.00024 0.00014 -0.00010 2.78489 R32 2.70870 0.00069 0.00049 0.00057 0.00107 2.70977 R33 2.64516 -0.00078 -0.00056 -0.00053 -0.00108 2.64408 R34 2.64402 -0.00106 -0.00055 -0.00079 -0.00135 2.64267 R35 2.61445 0.00025 -0.00022 0.00038 0.00016 2.61461 R36 2.04778 0.00018 0.00032 0.00007 0.00039 2.04817 R37 2.64334 -0.00079 -0.00023 -0.00075 -0.00098 2.64236 R38 2.04765 0.00002 0.00019 -0.00008 0.00011 2.04775 R39 2.64157 -0.00055 -0.00034 -0.00044 -0.00078 2.64079 R40 2.61601 0.00035 -0.00017 0.00046 0.00028 2.61629 R41 2.04801 -0.00006 0.00016 -0.00018 -0.00002 2.04799 R42 2.04605 0.00011 0.00009 0.00004 0.00013 2.04618 R43 2.63208 -0.00034 -0.00001 -0.00042 -0.00043 2.63165 R44 2.63174 -0.00001 -0.00018 0.00015 -0.00003 2.63171 R45 2.61431 0.00010 0.00057 -0.00025 0.00032 2.61462 R46 2.04331 0.00001 -0.00009 0.00014 0.00005 2.04337 R47 2.61345 -0.00012 0.00039 -0.00027 0.00012 2.61357 R48 2.62457 0.00027 -0.00014 0.00035 0.00021 2.62478 R49 2.04690 -0.00007 0.00004 -0.00011 -0.00007 2.04683 R50 2.61234 -0.00019 -0.00026 -0.00002 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0.00308 3.13193 D26 -0.01407 0.00030 0.00590 0.00081 0.00671 -0.00736 D27 -3.11406 -0.00010 -0.00772 0.00437 -0.00333 -3.11739 D28 0.01597 -0.00008 -0.00327 0.00101 -0.00226 0.01371 D29 -3.13721 -0.00010 -0.00364 0.00008 -0.00356 -3.14078 D30 0.93479 -0.00005 -0.00187 -0.01464 -0.01651 0.91828 D31 3.05321 -0.00052 -0.00769 -0.01041 -0.01809 3.03512 D32 -1.11289 0.00005 -0.00470 -0.01154 -0.01624 -1.12913 D33 3.06136 0.00009 -0.00050 -0.01416 -0.01466 3.04670 D34 -1.10341 -0.00037 -0.00632 -0.00993 -0.01624 -1.11965 D35 1.01368 0.00020 -0.00333 -0.01106 -0.01439 0.99929 D36 -1.13166 0.00002 -0.00114 -0.01343 -0.01458 -1.14624 D37 0.98676 -0.00044 -0.00696 -0.00920 -0.01616 0.97060 D38 3.10385 0.00013 -0.00397 -0.01034 -0.01431 3.08954 D39 -1.08673 0.00059 0.02997 0.00402 0.03399 -1.05273 D40 1.04905 0.00055 0.02506 0.00551 0.03055 1.07960 D41 3.11388 0.00011 0.02475 0.00498 0.02973 -3.13958 D42 3.08570 0.00057 0.03141 0.00210 0.03353 3.11923 D43 -1.06171 0.00053 0.02650 0.00359 0.03008 -1.03163 D44 1.00312 0.00010 0.02619 0.00306 0.02926 1.03238 D45 0.97642 0.00058 0.03072 0.00237 0.03310 1.00952 D46 3.11219 0.00054 0.02581 0.00385 0.02965 -3.14134 D47 -1.10616 0.00010 0.02550 0.00333 0.02884 -1.07733 D48 -0.01675 -0.00006 0.00184 0.01084 0.01267 -0.00407 D49 3.13546 0.00014 0.00504 0.01398 0.01902 -3.12870 D50 2.05890 0.00045 0.00501 0.00904 0.01405 2.07295 D51 -1.07208 0.00065 0.00822 0.01218 0.02041 -1.05167 D52 -2.11491 -0.00012 0.00521 0.00886 0.01407 -2.10083 D53 1.03731 0.00008 0.00841 0.01201 0.02042 1.05773 D54 1.01476 -0.00058 -0.00931 0.00051 -0.00879 1.00597 D55 3.10881 -0.00061 -0.00893 0.00061 -0.00831 3.10050 D56 -1.08615 -0.00045 -0.00738 0.00093 -0.00645 -1.09260 D57 -1.13776 0.00030 -0.00001 -0.00350 -0.00351 -1.14127 D58 0.95629 0.00027 0.00037 -0.00339 -0.00303 0.95326 D59 3.04451 0.00042 0.00192 -0.00308 -0.00117 3.04334 D60 3.08733 0.00003 -0.00415 -0.00120 -0.00534 3.08199 D61 -1.10181 0.00001 -0.00377 -0.00110 -0.00486 -1.10667 D62 0.98641 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-0.00084 -0.00001 -0.00084 3.14129 D117 0.00116 -0.00007 -0.00063 -0.00088 -0.00151 -0.00035 D118 -3.13960 -0.00010 -0.00056 -0.00160 -0.00216 3.14143 D119 3.14130 0.00002 0.00019 0.00026 0.00045 -3.14143 D120 0.00054 -0.00002 0.00026 -0.00046 -0.00020 0.00035 D121 3.14041 -0.00018 -0.00065 -0.00301 -0.00366 3.13675 D122 0.00117 -0.00004 -0.00008 -0.00078 -0.00086 0.00031 D123 -0.00200 -0.00014 -0.00072 -0.00231 -0.00303 -0.00502 D124 -3.14124 -0.00001 -0.00015 -0.00008 -0.00022 -3.14146 Item Value Threshold Converged? Maximum Force 0.002337 0.000002 NO RMS Force 0.000437 0.000001 NO Maximum Displacement 0.186669 0.000006 NO RMS Displacement 0.045822 0.000004 NO Predicted change in Energy=-1.348366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980897 7.901675 6.661503 2 9 0 -1.987200 10.835642 2.834974 3 9 0 2.345448 9.382116 -0.072843 4 8 0 1.088072 8.416969 4.454323 5 7 0 1.133093 11.188580 5.091062 6 7 0 2.141897 10.908266 5.947260 7 7 0 2.725655 12.594966 4.565657 8 7 0 -0.488561 7.382219 6.491618 9 7 0 3.769943 4.280931 12.008510 10 6 0 3.068715 11.774885 5.593051 11 6 0 1.502671 12.192432 4.277905 12 6 0 -0.097482 10.423459 5.114337 13 6 0 -0.054261 9.189410 4.173930 14 6 0 -1.349060 8.334769 4.370841 15 6 0 -1.368743 7.116128 3.437450 16 6 0 -1.474650 7.872048 5.799849 17 6 0 -2.198080 7.207443 8.024721 18 6 0 -0.874970 7.006288 7.763985 19 6 0 2.984456 4.743200 11.295126 20 6 0 0.120666 6.430773 8.685555 21 6 0 -0.122186 6.367805 10.062064 22 6 0 0.810452 5.812940 10.920340 23 6 0 2.013332 5.316027 10.409130 24 6 0 2.271419 5.380774 9.037250 25 6 0 1.329462 5.934729 8.187168 26 6 0 0.064107 9.653288 2.725672 27 6 0 1.167342 9.296991 1.954128 28 6 0 1.267298 9.742584 0.648064 29 6 0 0.305551 10.541681 0.057061 30 6 0 -0.800063 10.904833 0.815338 31 6 0 -0.897450 10.458115 2.119772 32 1 0 4.024050 11.822830 6.096607 33 1 0 0.856055 12.596538 3.512657 34 1 0 0.927621 7.978088 5.312258 35 1 0 -2.207109 8.969507 4.141822 36 1 0 -2.751143 6.973346 8.921486 37 1 0 -1.041131 6.769798 10.472751 38 1 0 0.615426 5.770111 11.985410 39 1 0 3.204307 4.995405 8.642627 40 1 0 1.524026 5.979578 7.122945 41 1 0 1.941438 8.673126 2.379316 42 1 0 0.422516 10.869180 -0.968731 43 1 0 -1.586906 11.528903 0.409170 44 1 0 -0.924344 11.079264 4.843192 45 1 0 -0.235059 10.097123 6.144205 46 1 0 -0.486391 6.496762 3.606672 47 1 0 -2.259593 6.512019 3.620568 48 1 0 -1.379092 7.429467 2.392207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923202 0.000000 3 F 8.712811 5.416639 0.000000 4 O 4.657647 4.234333 4.796638 0.000000 5 N 5.494992 3.866617 5.603484 2.844168 0.000000 6 N 5.982704 5.171174 6.213872 3.089655 1.352530 7 N 7.680123 5.319914 5.655319 4.488846 2.188659 8 N 2.551555 5.248152 7.424510 2.776157 4.368032 9 N 9.342061 12.659490 13.191299 9.020253 10.125200 10 C 7.262310 5.835361 6.192803 4.061434 2.083838 11 C 6.647895 4.012746 5.247585 3.802254 1.343700 12 C 4.131247 2.989385 5.827446 2.422222 1.449229 13 C 4.051108 2.870390 4.881682 1.407200 2.499524 14 C 2.845627 3.003411 5.873045 2.439947 3.850200 15 C 3.689261 3.818410 5.590356 2.960094 5.057517 16 C 1.735541 4.223279 7.166727 2.945322 4.278093 17 C 1.718466 6.335754 9.536425 5.000949 5.962594 18 C 2.540101 6.340045 8.799519 4.098465 5.354288 19 C 8.187299 11.550298 12.294657 7.993086 9.135693 20 C 3.984975 7.620713 9.506293 4.773276 6.048315 21 C 4.699873 8.698890 10.857791 6.091843 7.037504 22 C 6.072466 9.921066 11.659559 6.976203 7.936125 23 C 6.758151 10.190106 11.247895 6.777291 7.971421 24 C 6.291735 9.292989 9.950378 5.623345 7.113283 25 C 4.977522 7.979046 9.008024 4.489311 6.101425 26 C 5.275506 2.370183 3.620737 2.359073 3.015779 27 C 6.427610 3.618629 2.346016 2.651735 3.663282 28 C 7.589305 4.070517 1.346125 4.034475 4.674307 29 C 7.835115 3.613851 2.350031 4.945974 5.142419 30 C 6.924784 2.343717 3.605797 4.795491 4.701002 31 C 5.612794 1.357054 4.059769 3.682215 3.672226 32 H 8.047598 6.909986 6.843748 4.787165 3.125864 33 H 6.832215 3.412346 5.040496 4.290614 2.133180 34 H 4.135554 4.774802 5.742895 0.976940 3.224656 35 H 2.843907 2.288814 6.217670 3.355767 4.120957 36 H 2.453998 7.248901 10.614866 6.064583 6.894029 37 H 4.423736 8.704123 11.379924 6.593037 7.294892 38 H 6.769128 10.777929 12.705944 7.996657 8.784066 39 H 7.115336 9.735962 9.794912 5.807533 7.433637 40 H 4.919524 7.368634 8.001960 3.640394 5.604916 41 H 6.569752 4.507582 2.584372 2.258208 3.786092 42 H 8.866215 4.502891 2.590684 5.988808 6.109666 43 H 7.361498 2.554480 4.506045 5.762197 5.425341 44 H 4.199135 2.285160 6.143228 3.359889 2.075195 45 H 3.553479 3.816598 6.769190 2.725673 2.042603 46 H 4.186685 4.655516 5.466573 2.623860 5.180666 47 H 3.420337 4.402849 6.563928 3.940919 5.961786 48 H 4.584282 3.488247 4.874578 3.363686 5.265531 6 7 8 9 10 6 N 0.000000 7 N 2.257113 0.000000 8 N 4.432679 6.419754 0.000000 9 N 9.127478 11.207577 7.628168 0.000000 10 C 1.317378 1.358588 5.723386 9.889853 0.000000 11 C 2.201008 1.319289 5.657179 11.291351 2.087210 12 C 2.437953 3.603691 3.361397 10.010857 3.475675 13 C 3.304887 4.413524 2.970898 10.004916 4.295528 14 C 4.614625 5.898350 2.479013 10.048472 5.731050 15 C 5.744915 6.932143 3.189587 10.387854 6.785401 16 C 4.724379 6.439856 1.300326 8.885345 5.993085 17 C 6.070201 8.076739 2.302913 7.749345 7.383338 18 C 5.256178 7.377475 1.381867 6.857024 6.557830 19 C 8.204731 10.344224 6.488448 1.157410 9.053473 20 C 5.624196 7.858550 2.467745 5.383407 6.842084 21 C 6.532493 8.780560 3.729793 4.826216 7.706520 22 C 7.243384 9.489251 4.874798 3.505674 8.308102 23 C 7.155274 9.361439 5.086799 2.591355 8.125596 24 C 6.333876 8.499768 4.254823 3.504799 7.306357 25 C 5.514827 7.708662 2.876687 4.826349 6.622830 26 C 4.033709 4.372968 4.432330 11.347534 4.663765 27 C 4.414869 4.486096 5.195881 11.533646 4.795512 28 C 5.495927 5.060674 6.542285 12.851172 5.641653 29 C 6.180696 5.513649 7.212235 13.929686 6.308966 30 C 5.915384 5.417760 6.687750 13.785795 6.208943 31 C 4.908149 4.865735 5.361097 12.559032 5.433968 32 H 2.097911 2.150775 6.343399 9.586209 1.080987 33 H 3.229698 2.145744 6.153968 12.240081 3.146270 34 H 3.234755 5.010579 1.936884 8.160120 4.367928 35 H 5.092371 6.136428 3.315785 10.935844 6.149026 36 H 6.947766 8.976145 3.345253 7.700869 8.246454 37 H 6.909316 9.111258 4.065687 5.630227 8.108835 38 H 8.074033 10.299731 5.830903 3.488433 9.107041 39 H 6.584500 8.637368 4.894997 3.487060 7.435029 40 H 5.104504 7.193539 2.533078 5.638997 6.189687 41 H 4.215003 4.558060 4.947965 10.740399 4.606490 42 H 7.126621 6.237967 8.285274 14.933823 7.132997 43 H 6.705192 6.083671 7.442951 14.689235 6.971939 44 H 3.263440 3.961928 4.071285 10.935970 4.121977 45 H 2.519258 4.182925 2.748757 9.179227 3.746142 46 H 5.643370 6.958807 3.017773 9.675597 6.666563 47 H 6.641807 7.921372 3.483781 10.568379 7.744631 48 H 6.094080 6.946597 4.195289 11.353375 6.993643 11 12 13 14 15 11 C 0.000000 12 C 2.527720 0.000000 13 C 3.384226 1.552131 0.000000 14 C 4.798184 2.545950 1.563870 0.000000 15 C 5.892389 3.920012 2.562960 1.535152 0.000000 16 C 5.463192 2.979298 2.529142 1.507299 2.482653 17 C 7.251504 4.819296 4.832468 3.916956 4.662531 18 C 6.685957 4.393426 4.281131 3.674650 4.356006 19 C 10.340606 8.942362 8.928271 8.923254 9.291082 20 C 7.384716 5.361225 5.291071 4.939843 5.498241 21 C 8.367971 6.397574 6.529640 6.145258 6.782286 22 C 9.235747 7.469331 7.593572 7.342960 7.901952 23 C 9.227006 7.653511 7.625992 7.541845 7.955069 24 C 8.345119 6.813928 6.600483 6.603736 6.900724 25 C 7.380460 5.623803 5.349179 5.243952 5.588903 26 C 3.305472 2.514954 1.525335 2.538132 2.999478 27 C 3.727729 3.585474 2.536022 3.619206 3.658980 28 C 4.385533 4.719513 3.805818 4.763018 4.650554 29 C 4.687601 5.074687 4.348185 5.120244 5.095557 30 C 4.353145 4.382548 3.844351 4.421338 4.642537 31 C 3.664147 3.099769 2.557371 3.127277 3.623157 32 H 3.130756 4.462075 5.221514 6.634391 7.635861 33 H 1.080287 2.863020 3.588102 4.874596 5.915258 34 H 4.377358 2.658918 1.930591 2.489330 3.087258 35 H 4.916119 2.740491 2.164288 1.091600 2.152676 36 H 8.179036 5.782697 5.892657 4.952543 5.657391 37 H 8.616960 6.553801 6.819353 6.306921 7.051435 38 H 10.071695 8.329078 8.553322 8.271538 8.877855 39 H 8.587407 7.267353 6.940980 7.080442 7.245973 40 H 6.833320 5.139248 4.635807 4.623379 4.821072 41 H 4.022768 3.834213 2.733130 3.861092 3.808043 42 H 5.517691 6.121501 5.431013 6.170312 6.058749 43 H 4.995285 5.057567 4.689952 5.094497 5.356366 44 H 2.729303 1.089634 2.185522 2.817047 4.228481 45 H 3.300469 1.089060 2.176836 2.737099 4.183072 46 H 6.070221 4.224128 2.785475 2.169429 1.091235 47 H 6.844985 4.712264 3.512566 2.171266 1.091831 48 H 5.877606 4.244585 2.833216 2.176112 1.091247 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.228674 1.363476 0.000000 19 C 7.737660 6.605053 5.699622 0.000000 20 C 3.598556 2.533081 1.473702 4.225998 0.000000 21 C 4.717879 3.027391 2.501102 3.716316 1.399186 22 C 5.973362 4.402331 3.771910 2.451755 2.419047 23 C 6.320185 5.196042 4.265684 1.433946 2.792053 24 C 5.542585 4.933392 3.763411 2.452127 2.419075 25 C 4.161195 3.753630 2.487336 3.717277 1.398441 26 C 3.871841 6.259359 5.768282 10.299172 6.775545 27 C 4.878541 7.248750 6.570602 10.549558 7.390727 28 C 6.128465 8.535272 7.919152 11.887069 8.768359 29 C 6.578425 8.992715 8.560918 12.926447 9.559532 30 C 5.873517 8.221943 7.967934 12.732410 9.099740 31 C 4.534740 6.864906 6.616099 11.485494 7.769527 32 H 6.777348 7.983378 7.069627 8.844576 7.142362 33 H 5.743190 7.663473 7.233335 11.259300 8.081852 34 H 2.453548 4.209675 3.194479 7.105617 3.797959 35 H 2.118954 4.264020 4.330000 9.797132 5.701685 36 H 3.490232 1.079290 2.204749 6.595818 2.932122 37 H 4.820674 2.742792 2.724141 4.581349 2.158421 38 H 6.859134 5.066438 4.644334 2.672703 3.401516 39 H 6.184586 5.870324 4.632079 2.673517 3.401612 40 H 3.784718 4.021806 2.687052 4.590052 2.148195 41 H 4.900146 7.152233 6.301204 9.799177 6.936281 42 H 7.641709 10.057735 9.636687 13.946088 10.629948 43 H 6.514953 8.777538 8.663384 13.617899 9.869411 44 H 3.391794 5.170642 5.012246 9.851492 6.120806 45 H 2.570238 3.967373 3.547737 8.097022 4.475168 46 H 2.770938 4.791045 4.206408 8.615921 5.115459 47 H 2.686091 4.459144 4.396520 9.461903 5.596992 48 H 3.437591 5.696073 5.411952 10.272222 6.546212 21 22 23 24 25 21 C 0.000000 22 C 1.383592 0.000000 23 C 2.405645 1.398277 0.000000 24 C 2.784568 2.422234 1.397446 0.000000 25 C 2.410409 2.784678 2.405740 1.384481 0.000000 26 C 8.040632 9.080633 9.035864 7.934899 6.727314 27 C 8.716745 9.625952 9.383541 8.168621 7.083917 28 C 10.096693 11.007746 10.743807 9.508527 8.446403 29 C 10.849161 11.858615 11.721319 10.542457 9.400588 30 C 10.322116 11.429445 11.453855 10.370587 9.142248 31 C 8.967256 10.096761 10.179744 9.147274 7.888818 32 H 7.916654 8.349514 8.060976 7.295148 6.804483 33 H 9.091139 10.044553 10.094874 9.197371 8.151986 34 H 5.124038 6.012669 5.851790 4.735758 3.549916 35 H 6.794486 8.063368 8.392806 7.543304 6.171065 36 H 2.928996 4.245813 5.259279 5.270277 4.274259 37 H 1.083846 2.131731 3.383378 3.868209 3.397196 38 H 2.144894 1.083625 2.155224 3.403754 3.868280 39 H 3.868312 3.403951 2.154472 1.083751 2.145884 40 H 3.391040 3.867449 3.388027 2.140496 1.082791 41 H 8.282371 9.077934 8.703631 7.434820 6.450153 42 H 11.926337 12.925404 12.760248 11.561172 10.440395 43 H 11.043582 12.202633 12.311001 11.275191 10.014851 44 H 7.076576 8.226507 8.533728 7.763750 6.536671 45 H 5.410192 6.500676 6.789973 6.074215 4.893562 46 H 6.466944 7.459167 7.342765 6.192102 4.959249 47 H 6.788386 7.949878 8.110047 7.151939 5.836815 48 H 7.844339 8.951889 8.958026 7.853660 6.569024 26 27 28 29 30 26 C 0.000000 27 C 1.392607 0.000000 28 C 2.402519 1.383600 0.000000 29 C 2.822946 2.427097 1.383039 0.000000 30 C 2.441829 2.784364 2.377559 1.388973 0.000000 31 C 1.392643 2.374661 2.713677 2.389346 1.382241 32 H 5.634826 5.630344 6.450870 7.207267 7.211559 33 H 3.147895 3.662365 4.064488 4.057910 3.588888 34 H 3.200371 3.615800 4.998353 5.880143 5.636756 35 H 2.762510 4.034869 4.987534 5.046827 4.097653 36 H 7.314085 8.324538 9.605523 10.032668 9.218077 37 H 8.339862 9.155926 10.520968 11.159178 10.508199 38 H 10.056131 10.647540 12.030831 12.851048 12.374954 39 H 8.158866 8.209074 9.497408 10.624308 10.593525 40 H 5.912996 6.152164 7.493345 8.498482 8.333393 41 H 2.145938 1.081303 2.143698 3.400073 3.865536 42 H 3.905824 3.401418 2.144038 1.083137 2.163070 43 H 3.407339 3.867067 3.375572 2.163327 1.083309 44 H 2.737579 3.987272 4.918243 4.970784 4.033545 45 H 3.460182 4.490399 5.708795 6.127252 5.419266 46 H 3.323081 3.647879 4.729075 5.439511 5.226952 47 H 4.008490 4.719849 5.631278 5.959591 5.412611 48 H 2.671966 3.188085 3.923764 4.239906 3.860046 31 32 33 34 35 31 C 0.000000 32 H 6.472930 0.000000 33 H 3.096410 4.160723 0.000000 34 H 4.435469 4.998511 4.957193 0.000000 35 H 2.831933 7.126709 4.788963 3.489894 0.000000 36 H 7.864039 8.797765 8.595789 5.250652 5.208246 37 H 9.132172 8.386884 9.273247 5.653904 6.802858 38 H 11.027102 9.106708 10.883270 7.035879 8.928870 39 H 9.445277 7.332662 9.466156 5.017077 8.082955 40 H 7.138108 6.437941 7.567333 2.761943 5.634549 41 H 3.363456 5.298693 4.225597 3.180102 4.517157 42 H 3.383805 7.987458 4.822297 6.932847 6.053217 43 H 2.132627 7.994758 4.091397 6.555258 4.568134 44 H 2.793486 5.158541 2.691145 3.642402 2.566804 45 H 4.094525 4.595687 3.789808 2.556222 3.028207 46 H 4.251136 7.410186 6.246460 2.665104 3.059694 47 H 4.436158 8.591836 6.836686 3.894805 2.512709 48 H 3.078784 7.887849 5.740201 3.761463 2.473557 36 37 38 39 40 36 H 0.000000 37 H 2.317756 0.000000 38 H 4.708417 2.455951 0.000000 39 H 6.281513 4.951926 4.298449 0.000000 40 H 4.743353 4.292514 4.951060 2.470096 0.000000 41 H 8.228582 8.833009 10.122393 7.372214 5.470964 42 H 11.093513 12.241515 13.922912 11.602491 9.518233 43 H 9.724612 11.145519 13.115765 11.551283 9.249199 44 H 6.068627 7.090632 9.031571 8.276159 6.099065 45 H 4.878725 5.518800 7.318883 6.640699 4.583284 46 H 5.796852 6.893861 8.482056 6.421540 4.083312 47 H 5.343611 6.964446 8.876190 7.574655 5.183234 48 H 6.687455 8.114466 9.937862 8.124036 5.736738 41 42 43 44 45 41 H 0.000000 42 H 4.282429 0.000000 43 H 4.948348 2.524208 0.000000 44 H 4.480278 5.969641 4.505742 0.000000 45 H 4.575947 7.184868 6.063671 1.769844 0.000000 46 H 3.483866 6.393627 6.062805 4.766562 4.411898 47 H 4.884645 6.873153 5.994557 4.912986 4.829125 48 H 3.545811 5.135496 4.558618 4.419858 4.743700 46 47 48 46 H 0.000000 47 H 1.773322 0.000000 48 H 1.772506 1.768011 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303864 0.0724389 0.0653620 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.9307742424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.009673 0.001117 0.002877 Rot= 1.000000 0.000129 -0.000203 0.000059 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= 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 2.26D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1110 584. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77552430 A.U. after 10 cycles NFock= 10 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 -0.000026114 0.000032174 -0.000101680 2 9 -0.000311545 -0.000148362 0.000073216 3 9 -0.000349049 0.000123444 0.000180449 4 8 -0.000644616 -0.000135016 0.000498128 5 7 -0.000353643 -0.000683790 0.000127344 6 7 -0.000021748 0.000094255 -0.000186105 7 7 -0.000338095 -0.000297538 0.000094595 8 7 0.000095021 0.000053236 -0.000258275 9 7 -0.000308853 0.000104308 -0.000132949 10 6 0.000187656 0.000170976 -0.000027649 11 6 0.000210507 0.000368984 0.000136989 12 6 0.000315759 0.000124542 0.000060365 13 6 0.000106138 0.000030299 0.000167638 14 6 0.000401678 0.000122203 0.000054875 15 6 -0.000004658 -0.000000312 0.000055542 16 6 -0.000047623 -0.000068797 0.000056519 17 6 -0.000025699 0.000103198 0.000079304 18 6 0.000153280 -0.000081794 -0.000173816 19 6 0.000515382 -0.000171022 0.000181534 20 6 0.000095544 -0.000021100 0.000010532 21 6 0.000131084 -0.000077937 -0.000186155 22 6 0.000051407 0.000007190 -0.000302476 23 6 -0.000067846 -0.000019914 0.000116950 24 6 -0.000276265 0.000087592 0.000151765 25 6 -0.000161399 0.000051611 0.000066671 26 6 0.000026223 -0.000064625 -0.000157855 27 6 -0.000055711 -0.000120554 -0.000016855 28 6 0.000302756 -0.000079587 -0.000254357 29 6 0.000073728 -0.000024385 -0.000035189 30 6 0.000007476 -0.000044893 0.000068277 31 6 0.000147431 0.000083531 -0.000104310 32 1 0.000006691 0.000003516 -0.000003258 33 1 0.000043557 -0.000009316 -0.000125289 34 1 0.000110235 0.000160050 -0.000170074 35 1 -0.000104122 0.000278981 -0.000160681 36 1 0.000020361 0.000003736 -0.000014555 37 1 -0.000050828 0.000062311 -0.000022179 38 1 0.000086399 -0.000039366 0.000027801 39 1 0.000021383 -0.000008813 0.000075362 40 1 -0.000047806 0.000055048 -0.000029551 41 1 -0.000013848 0.000080597 0.000050378 42 1 0.000034461 -0.000021981 0.000021782 43 1 -0.000042564 0.000005727 0.000028627 44 1 0.000035830 0.000011338 -0.000099900 45 1 0.000021207 -0.000069783 0.000150206 46 1 0.000023865 0.000038713 -0.000006121 47 1 -0.000028484 -0.000065196 0.000019310 48 1 0.000055458 -0.000003480 0.000015122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683790 RMS 0.000165720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725881 RMS 0.000136995 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= -1.31D-04 DEPred=-1.35D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 4.2426D-01 3.6903D-01 Trust test= 9.73D-01 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00240 0.00303 0.00626 0.00758 0.00860 Eigenvalues --- 0.01087 0.01115 0.01271 0.01506 0.01618 Eigenvalues --- 0.01657 0.01689 0.01811 0.01814 0.01989 Eigenvalues --- 0.02102 0.02126 0.02151 0.02177 0.02183 Eigenvalues --- 0.02211 0.02213 0.02220 0.02227 0.02238 Eigenvalues --- 0.02243 0.02246 0.02261 0.02264 0.02274 Eigenvalues --- 0.02282 0.02297 0.02301 0.02386 0.02485 Eigenvalues --- 0.02539 0.02574 0.02916 0.04180 0.04486 Eigenvalues --- 0.04992 0.05362 0.05388 0.05547 0.05609 Eigenvalues --- 0.05869 0.06720 0.07432 0.09586 0.12708 Eigenvalues --- 0.15667 0.15795 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16116 0.16668 Eigenvalues --- 0.17436 0.18893 0.20910 0.21968 0.22023 Eigenvalues --- 0.22363 0.22841 0.23177 0.23512 0.23685 Eigenvalues --- 0.23784 0.23990 0.24581 0.24790 0.24979 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25178 Eigenvalues --- 0.26138 0.26606 0.27607 0.28979 0.29531 Eigenvalues --- 0.30711 0.31153 0.32828 0.34470 0.34569 Eigenvalues --- 0.34666 0.34712 0.34877 0.34993 0.35261 Eigenvalues --- 0.35466 0.35523 0.35533 0.35576 0.35616 Eigenvalues --- 0.35648 0.35765 0.35872 0.35914 0.36100 Eigenvalues --- 0.37594 0.38252 0.40286 0.42160 0.42795 Eigenvalues --- 0.43332 0.43472 0.44279 0.46038 0.46067 Eigenvalues --- 0.46925 0.47083 0.47191 0.47225 0.47428 Eigenvalues --- 0.48226 0.48399 0.48584 0.50119 0.51822 Eigenvalues --- 0.52254 0.53205 0.54079 0.56029 0.59817 Eigenvalues --- 0.63191 0.65029 1.29835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.80747153D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56515 0.30606 0.03182 -0.13354 0.23052 Iteration 1 RMS(Cart)= 0.01731219 RMS(Int)= 0.00005443 Iteration 2 RMS(Cart)= 0.00009913 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27970 -0.00010 0.00037 -0.00083 -0.00045 3.27924 R2 3.24743 0.00010 0.00020 0.00023 0.00043 3.24786 R3 2.56446 0.00025 0.00025 0.00024 0.00049 2.56495 R4 2.54381 -0.00041 -0.00065 -0.00011 -0.00076 2.54304 R5 2.65922 -0.00038 -0.00066 -0.00005 -0.00071 2.65851 R6 1.84615 -0.00024 -0.00035 0.00009 -0.00026 1.84589 R7 2.55591 -0.00002 -0.00015 -0.00027 -0.00042 2.55549 R8 2.53923 0.00018 0.00052 0.00011 0.00063 2.53986 R9 2.73865 -0.00041 -0.00054 -0.00064 -0.00119 2.73746 R10 2.48948 0.00006 -0.00007 0.00012 0.00005 2.48954 R11 2.56736 -0.00017 -0.00001 -0.00033 -0.00033 2.56702 R12 2.49309 -0.00028 -0.00063 -0.00035 -0.00098 2.49211 R13 2.45726 -0.00020 -0.00012 -0.00014 -0.00026 2.45700 R14 2.61135 -0.00021 0.00002 -0.00055 -0.00053 2.61082 R15 2.18719 -0.00033 -0.00008 -0.00021 -0.00029 2.18689 R16 2.04277 0.00000 -0.00008 -0.00006 -0.00014 2.04263 R17 2.04145 0.00006 0.00002 0.00014 0.00016 2.04161 R18 2.93310 -0.00016 0.00040 -0.00117 -0.00077 2.93233 R19 2.05911 0.00000 0.00003 0.00031 0.00034 2.05945 R20 2.05802 0.00016 -0.00007 0.00062 0.00055 2.05857 R21 2.95529 -0.00072 0.00079 -0.00278 -0.00199 2.95329 R22 2.88246 0.00006 -0.00021 0.00008 -0.00013 2.88233 R23 2.90102 -0.00003 -0.00007 0.00011 0.00004 2.90106 R24 2.84838 -0.00046 0.00048 -0.00183 -0.00135 2.84703 R25 2.06282 0.00028 0.00016 0.00043 0.00060 2.06342 R26 2.06214 -0.00000 -0.00009 0.00009 -0.00000 2.06214 R27 2.06326 0.00006 0.00005 0.00022 0.00027 2.06353 R28 2.06216 -0.00002 0.00006 -0.00020 -0.00014 2.06202 R29 2.57660 0.00014 -0.00010 0.00035 0.00025 2.57685 R30 2.03956 -0.00002 -0.00004 -0.00008 -0.00012 2.03945 R31 2.78489 -0.00005 0.00006 -0.00014 -0.00008 2.78481 R32 2.70977 0.00020 0.00009 0.00053 0.00063 2.71039 R33 2.64408 -0.00021 -0.00011 -0.00049 -0.00060 2.64348 R34 2.64267 -0.00028 -0.00008 -0.00073 -0.00081 2.64186 R35 2.61461 0.00004 -0.00003 0.00022 0.00019 2.61480 R36 2.04817 0.00006 0.00006 0.00012 0.00018 2.04835 R37 2.64236 -0.00020 -0.00007 -0.00055 -0.00062 2.64174 R38 2.04775 0.00001 0.00003 -0.00001 0.00002 2.04777 R39 2.64079 -0.00016 -0.00009 -0.00035 -0.00044 2.64035 R40 2.61629 0.00006 -0.00002 0.00028 0.00026 2.61655 R41 2.04799 -0.00001 0.00002 -0.00009 -0.00007 2.04793 R42 2.04618 0.00002 -0.00001 0.00008 0.00008 2.04626 R43 2.63165 -0.00005 -0.00008 -0.00015 -0.00023 2.63142 R44 2.63171 0.00001 -0.00005 0.00010 0.00005 2.63176 R45 2.61462 0.00005 0.00008 -0.00004 0.00003 2.61466 R46 2.04337 -0.00004 0.00004 -0.00007 -0.00003 2.04334 R47 2.61357 -0.00006 0.00011 -0.00027 -0.00015 2.61341 R48 2.62478 0.00008 -0.00001 0.00026 0.00025 2.62502 R49 2.04683 -0.00002 0.00001 -0.00010 -0.00009 2.04674 R50 2.61206 -0.00007 -0.00003 -0.00011 -0.00014 2.61192 R51 2.04716 0.00002 0.00002 0.00005 0.00007 2.04723 A1 1.56239 -0.00020 0.00013 -0.00092 -0.00079 1.56161 A2 1.86320 0.00007 0.00017 0.00197 0.00214 1.86534 A3 1.91004 -0.00014 0.00000 0.00034 0.00034 1.91038 A4 2.11034 0.00018 -0.00082 0.00090 0.00008 2.11042 A5 2.26229 -0.00004 0.00080 -0.00115 -0.00036 2.26193 A6 1.79076 0.00010 -0.00034 -0.00070 -0.00104 1.78972 A7 1.78733 0.00019 -0.00020 -0.00035 -0.00055 1.78678 A8 1.96088 -0.00009 0.00045 -0.00065 -0.00020 1.96068 A9 2.00729 -0.00013 0.00043 0.00069 0.00112 2.00841 A10 2.12431 0.00007 -0.00018 -0.00038 -0.00056 2.12375 A11 2.15156 0.00006 -0.00025 -0.00030 -0.00055 2.15100 A12 1.92935 -0.00001 0.00011 0.00002 0.00013 1.92948 A13 2.14541 0.00006 -0.00001 0.00065 0.00064 2.14606 A14 2.20836 -0.00005 -0.00010 -0.00066 -0.00075 2.20760 A15 1.96750 -0.00000 0.00006 0.00061 0.00068 1.96818 A16 1.89928 -0.00000 0.00064 -0.00076 -0.00012 1.89915 A17 1.85527 -0.00001 -0.00076 0.00009 -0.00067 1.85460 A18 1.92717 -0.00001 -0.00009 -0.00015 -0.00024 1.92694 A19 1.91583 -0.00002 -0.00000 -0.00058 -0.00058 1.91525 A20 1.89631 0.00005 0.00014 0.00081 0.00095 1.89726 A21 1.91591 -0.00021 0.00041 -0.00122 -0.00081 1.91510 A22 1.92521 -0.00005 0.00131 -0.00222 -0.00090 1.92431 A23 1.86829 0.00022 -0.00108 0.00218 0.00110 1.86940 A24 1.91257 0.00007 0.00092 -0.00158 -0.00066 1.91191 A25 1.91307 0.00025 -0.00009 0.00190 0.00181 1.91489 A26 1.92836 -0.00029 -0.00153 0.00103 -0.00050 1.92787 A27 1.94752 0.00022 -0.00046 0.00076 0.00029 1.94781 A28 1.93491 -0.00042 0.00241 -0.00555 -0.00314 1.93177 A29 1.88243 -0.00001 -0.00097 0.00123 0.00026 1.88269 A30 1.90887 -0.00000 0.00015 -0.00132 -0.00118 1.90769 A31 1.90070 -0.00004 -0.00061 0.00227 0.00165 1.90235 A32 1.88800 0.00026 -0.00058 0.00288 0.00229 1.89030 A33 1.92400 -0.00006 -0.00035 -0.00022 -0.00056 1.92344 A34 1.92592 0.00005 0.00035 0.00027 0.00062 1.92654 A35 1.93324 0.00000 -0.00020 0.00026 0.00005 1.93330 A36 1.89620 0.00000 0.00024 -0.00026 -0.00002 1.89618 A37 1.89566 -0.00001 -0.00016 -0.00032 -0.00048 1.89518 A38 1.88786 0.00001 0.00012 0.00027 0.00039 1.88826 A39 1.98281 0.00027 -0.00043 0.00131 0.00088 1.98370 A40 2.13858 0.00045 -0.00085 0.00223 0.00138 2.13995 A41 2.16135 -0.00073 0.00117 -0.00333 -0.00216 2.15919 A42 1.92831 0.00003 -0.00005 0.00052 0.00047 1.92878 A43 2.10984 -0.00001 0.00030 -0.00046 -0.00016 2.10968 A44 2.24484 -0.00003 -0.00029 -0.00002 -0.00031 2.24453 A45 1.99028 -0.00002 -0.00011 -0.00025 -0.00036 1.98992 A46 2.08646 -0.00003 0.00010 -0.00013 -0.00003 2.08643 A47 2.20636 0.00005 0.00001 0.00039 0.00040 2.20676 A48 2.11241 0.00005 0.00009 0.00024 0.00033 2.11274 A49 2.09398 0.00002 0.00004 0.00008 0.00012 2.09411 A50 2.07679 -0.00007 -0.00013 -0.00032 -0.00046 2.07633 A51 2.10752 0.00005 0.00006 0.00022 0.00028 2.10780 A52 2.09814 -0.00008 -0.00015 -0.00042 -0.00057 2.09757 A53 2.07739 0.00003 0.00008 0.00020 0.00027 2.07767 A54 2.08932 0.00010 0.00016 0.00038 0.00054 2.08986 A55 2.09929 0.00005 0.00018 0.00035 0.00052 2.09982 A56 2.09453 -0.00015 -0.00034 -0.00073 -0.00106 2.09347 A57 2.09286 0.00013 0.00012 0.00043 0.00055 2.09341 A58 2.09440 0.00009 0.00019 0.00043 0.00062 2.09502 A59 2.09592 -0.00022 -0.00031 -0.00086 -0.00117 2.09475 A60 2.08939 0.00015 0.00023 0.00064 0.00087 2.09026 A61 2.09435 -0.00016 -0.00032 -0.00075 -0.00107 2.09329 A62 2.09944 0.00000 0.00009 0.00011 0.00020 2.09963 A63 2.10738 -0.00001 -0.00002 -0.00006 -0.00007 2.10731 A64 2.08392 -0.00007 -0.00017 -0.00038 -0.00055 2.08337 A65 2.09185 0.00008 0.00019 0.00044 0.00063 2.09248 A66 2.10563 0.00010 -0.00020 -0.00004 -0.00024 2.10540 A67 2.13561 -0.00016 0.00004 -0.00017 -0.00013 2.13548 A68 2.04182 0.00006 0.00018 0.00020 0.00038 2.04220 A69 2.09188 -0.00003 0.00002 -0.00018 -0.00016 2.09172 A70 2.09081 -0.00004 -0.00027 0.00001 -0.00025 2.09056 A71 2.10050 0.00006 0.00024 0.00017 0.00041 2.10091 A72 2.06821 0.00006 0.00027 -0.00003 0.00023 2.06844 A73 2.07468 -0.00005 -0.00001 -0.00022 -0.00023 2.07445 A74 2.14030 -0.00001 -0.00026 0.00025 -0.00001 2.14029 A75 2.06156 0.00001 0.00023 -0.00019 0.00004 2.06160 A76 2.09937 -0.00004 -0.00040 0.00010 -0.00030 2.09907 A77 2.12225 0.00004 0.00017 0.00009 0.00026 2.12251 A78 2.07920 0.00001 -0.00007 0.00013 0.00006 2.07926 A79 2.12244 0.00004 0.00021 0.00008 0.00029 2.12273 A80 2.08155 -0.00005 -0.00014 -0.00021 -0.00035 2.08120 A81 2.07823 -0.00002 0.00012 0.00005 0.00017 2.07840 A82 2.05333 0.00005 -0.00001 0.00016 0.00015 2.05348 A83 2.15161 -0.00003 -0.00010 -0.00021 -0.00031 2.15130 A84 3.14361 -0.00022 -0.00271 -0.00377 -0.00648 3.13713 A85 3.14098 0.00009 0.00315 -0.00201 0.00114 3.14212 D1 -0.00023 0.00003 0.00256 -0.00431 -0.00175 -0.00199 D2 3.11026 0.00005 -0.00111 0.00300 0.00190 3.11216 D3 0.00777 -0.00005 -0.00208 0.00300 0.00092 0.00869 D4 -3.11450 -0.00001 -0.00058 0.00142 0.00084 -3.11367 D5 1.25834 -0.00019 -0.00837 0.00556 -0.00281 1.25553 D6 -0.85088 -0.00011 -0.01062 0.00973 -0.00090 -0.85178 D7 -2.94966 0.00013 -0.00888 0.00843 -0.00045 -2.95011 D8 0.00199 0.00000 -0.00024 0.00051 0.00027 0.00226 D9 3.11233 0.00003 -0.00086 0.00324 0.00237 3.11470 D10 -0.00303 0.00001 -0.00019 0.00033 0.00014 -0.00288 D11 -3.13290 -0.00005 -0.00025 -0.00142 -0.00166 -3.13457 D12 -3.10981 -0.00003 0.00057 -0.00277 -0.00221 -3.11201 D13 0.04350 -0.00009 0.00051 -0.00452 -0.00402 0.03949 D14 -1.57016 0.00002 -0.00159 0.00332 0.00173 -1.56842 D15 2.56894 0.00003 -0.00198 0.00364 0.00167 2.57061 D16 0.52951 -0.00002 -0.00205 0.00303 0.00098 0.53048 D17 1.53317 0.00005 -0.00239 0.00671 0.00432 1.53749 D18 -0.61092 0.00007 -0.00278 0.00703 0.00426 -0.60666 D19 -2.65035 0.00002 -0.00285 0.00642 0.00357 -2.64679 D20 -0.00038 -0.00001 0.00060 -0.00121 -0.00061 -0.00099 D21 3.13394 0.00000 -0.00007 0.00036 0.00029 3.13423 D22 -0.00135 0.00002 -0.00071 0.00140 0.00069 -0.00066 D23 -3.13555 0.00000 -0.00003 -0.00019 -0.00022 -3.13577 D24 0.00257 -0.00002 0.00051 -0.00099 -0.00048 0.00210 D25 3.13193 0.00004 0.00057 0.00086 0.00142 3.13335 D26 -0.00736 -0.00001 -0.00231 0.00438 0.00208 -0.00528 D27 -3.11739 -0.00005 0.00146 -0.00316 -0.00169 -3.11908 D28 0.01371 -0.00003 0.00066 -0.00203 -0.00136 0.01235 D29 -3.14078 -0.00001 0.00059 -0.00158 -0.00098 3.14142 D30 0.91828 0.00013 -0.00670 -0.00110 -0.00780 0.91048 D31 3.03512 -0.00002 -0.00422 -0.00562 -0.00985 3.02527 D32 -1.12913 -0.00017 -0.00558 -0.00414 -0.00973 -1.13886 D33 3.04670 0.00012 -0.00590 -0.00176 -0.00766 3.03903 D34 -1.11965 -0.00003 -0.00343 -0.00628 -0.00971 -1.12936 D35 0.99929 -0.00018 -0.00479 -0.00480 -0.00959 0.98970 D36 -1.14624 0.00016 -0.00579 -0.00122 -0.00700 -1.15324 D37 0.97060 0.00001 -0.00331 -0.00574 -0.00905 0.96156 D38 3.08954 -0.00014 -0.00467 -0.00426 -0.00893 3.08061 D39 -1.05273 -0.00009 -0.00389 -0.00002 -0.00391 -1.05664 D40 1.07960 -0.00023 -0.00233 -0.00510 -0.00742 1.07217 D41 -3.13958 -0.00016 -0.00225 -0.00403 -0.00628 3.13733 D42 3.11923 0.00015 -0.00583 0.00393 -0.00190 3.11733 D43 -1.03163 0.00001 -0.00426 -0.00116 -0.00542 -1.03705 D44 1.03238 0.00008 -0.00418 -0.00009 -0.00427 1.02811 D45 1.00952 -0.00003 -0.00534 0.00193 -0.00341 1.00611 D46 -3.14134 -0.00017 -0.00378 -0.00316 -0.00693 3.13492 D47 -1.07733 -0.00010 -0.00370 -0.00209 -0.00578 -1.08311 D48 -0.00407 -0.00015 -0.00983 -0.00328 -0.01312 -0.01719 D49 -3.12870 -0.00022 -0.01137 -0.00232 -0.01369 3.14079 D50 2.07295 -0.00013 -0.01001 -0.00244 -0.01246 2.06049 D51 -1.05167 -0.00020 -0.01155 -0.00148 -0.01303 -1.06470 D52 -2.10083 -0.00006 -0.00990 -0.00252 -0.01242 -2.11325 D53 1.05773 -0.00013 -0.01144 -0.00156 -0.01299 1.04474 D54 1.00597 -0.00018 0.00129 -0.00587 -0.00458 1.00139 D55 3.10050 -0.00018 0.00158 -0.00616 -0.00457 3.09593 D56 -1.09260 -0.00013 0.00184 -0.00548 -0.00365 -1.09625 D57 -1.14127 0.00020 -0.00156 0.00159 0.00002 -1.14125 D58 0.95326 0.00020 -0.00127 0.00130 0.00004 0.95329 D59 3.04334 0.00025 -0.00101 0.00197 0.00096 3.04430 D60 3.08199 -0.00009 -0.00059 -0.00244 -0.00303 3.07896 D61 -1.10667 -0.00009 -0.00029 -0.00273 -0.00302 -1.10968 D62 0.98341 -0.00004 -0.00004 -0.00205 -0.00209 0.98133 D63 2.39868 -0.00008 -0.00321 -0.00139 -0.00461 2.39408 D64 -0.77721 -0.00005 -0.00730 0.00678 -0.00052 -0.77774 D65 -1.72979 -0.00008 -0.00208 -0.00507 -0.00715 -1.73694 D66 1.37750 -0.00005 -0.00616 0.00309 -0.00307 1.37443 D67 0.33806 0.00002 -0.00307 -0.00143 -0.00450 0.33356 D68 -2.83784 0.00005 -0.00715 0.00673 -0.00042 -2.83825 D69 -0.01360 0.00005 0.00128 -0.00126 0.00002 -0.01358 D70 -3.14125 0.00003 0.00135 -0.00174 -0.00039 3.14154 D71 3.10677 0.00001 -0.00036 0.00047 0.00011 3.10688 D72 -0.02088 -0.00001 -0.00028 -0.00001 -0.00029 -0.02118 D73 2.84271 -0.00001 -0.00040 0.00086 0.00046 2.84317 D74 -0.30088 -0.00000 -0.00065 0.00108 0.00043 -0.30045 D75 -0.31352 0.00002 -0.00048 0.00136 0.00088 -0.31264 D76 2.82607 0.00002 -0.00072 0.00158 0.00086 2.82693 D77 3.12915 -0.00000 -0.00033 0.00011 -0.00022 3.12893 D78 -0.02985 -0.00002 -0.00057 -0.00031 -0.00088 -0.03072 D79 -0.01046 -0.00001 -0.00008 -0.00011 -0.00019 -0.01066 D80 3.11373 -0.00002 -0.00032 -0.00053 -0.00085 3.11288 D81 -3.13234 0.00001 0.00034 -0.00005 0.00029 -3.13206 D82 0.00131 0.00002 0.00037 0.00047 0.00084 0.00215 D83 0.00729 0.00001 0.00010 0.00017 0.00027 0.00755 D84 3.14094 0.00002 0.00013 0.00069 0.00082 -3.14143 D85 0.00659 0.00000 -0.00001 -0.00006 -0.00006 0.00652 D86 3.13919 -0.00000 -0.00009 -0.00019 -0.00028 3.13891 D87 -3.11781 0.00001 0.00024 0.00036 0.00060 -3.11721 D88 0.01480 0.00001 0.00015 0.00023 0.00038 0.01518 D89 3.13878 -0.00000 0.00010 0.00002 0.00012 3.13890 D90 0.00056 0.00000 0.00008 0.00018 0.00026 0.00082 D91 0.00615 0.00000 0.00018 0.00015 0.00033 0.00648 D92 -3.13207 0.00001 0.00016 0.00031 0.00046 -3.13160 D93 3.14128 0.00000 -0.00008 0.00003 -0.00005 3.14124 D94 0.00313 -0.00001 -0.00018 -0.00030 -0.00048 0.00265 D95 -0.00368 -0.00000 -0.00006 -0.00013 -0.00019 -0.00387 D96 3.14134 -0.00001 -0.00016 -0.00046 -0.00062 3.14072 D97 -0.00030 -0.00000 -0.00003 -0.00005 -0.00008 -0.00038 D98 -3.13392 -0.00001 -0.00006 -0.00057 -0.00063 -3.13455 D99 3.13785 0.00001 0.00007 0.00028 0.00035 3.13820 D100 0.00423 -0.00000 0.00005 -0.00024 -0.00019 0.00403 D101 -3.12557 -0.00001 -0.00029 0.00014 -0.00015 -3.12572 D102 0.01621 -0.00007 -0.00130 -0.00040 -0.00170 0.01451 D103 -0.00006 0.00005 0.00116 -0.00077 0.00039 0.00033 D104 -3.14147 -0.00000 0.00015 -0.00131 -0.00116 3.14055 D105 -0.01126 -0.00012 -0.00109 -0.00103 -0.00212 -0.01338 D106 3.12511 0.00003 0.00032 0.00030 0.00062 3.12574 D107 -3.13647 -0.00019 -0.00257 -0.00011 -0.00267 -3.13914 D108 -0.00010 -0.00004 -0.00115 0.00122 0.00007 -0.00002 D109 3.14123 -0.00002 -0.00032 0.00024 -0.00008 3.14116 D110 0.00001 -0.00003 -0.00039 -0.00007 -0.00046 -0.00045 D111 -0.00055 0.00003 0.00071 0.00078 0.00149 0.00094 D112 3.14141 0.00003 0.00063 0.00047 0.00110 -3.14067 D113 -3.14102 -0.00002 -0.00055 0.00021 -0.00034 -3.14136 D114 0.00007 0.00001 -0.00002 -0.00008 -0.00011 -0.00004 D115 0.00020 -0.00002 -0.00048 0.00052 0.00004 0.00024 D116 3.14129 0.00001 0.00005 0.00023 0.00028 3.14157 D117 -0.00035 0.00003 0.00051 -0.00009 0.00042 0.00007 D118 3.14143 0.00006 0.00093 -0.00006 0.00087 -3.14088 D119 -3.14143 0.00000 -0.00002 0.00020 0.00018 -3.14125 D120 0.00035 0.00003 0.00040 0.00023 0.00063 0.00098 D121 3.13675 0.00014 0.00171 0.00051 0.00222 3.13898 D122 0.00031 -0.00001 0.00031 -0.00080 -0.00049 -0.00018 D123 -0.00502 0.00012 0.00130 0.00048 0.00178 -0.00324 D124 -3.14146 -0.00004 -0.00010 -0.00083 -0.00093 3.14079 Item Value Threshold Converged? Maximum Force 0.000726 0.000002 NO RMS Force 0.000137 0.000001 NO Maximum Displacement 0.079954 0.000006 NO RMS Displacement 0.017321 0.000004 NO Predicted change in Energy=-2.319314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982699 7.917631 6.668445 2 9 0 -2.004210 10.808409 2.811966 3 9 0 2.366946 9.387091 -0.053912 4 8 0 1.076879 8.419778 4.464874 5 7 0 1.127974 11.186282 5.101557 6 7 0 2.125349 10.900203 5.968815 7 7 0 2.732984 12.585011 4.594109 8 7 0 -0.492803 7.388636 6.486702 9 7 0 3.779055 4.276644 11.989862 10 6 0 3.059725 11.762914 5.624971 11 6 0 1.511698 12.188919 4.292910 12 6 0 -0.107295 10.429679 5.111978 13 6 0 -0.062089 9.193204 4.175531 14 6 0 -1.358056 8.341878 4.370728 15 6 0 -1.378300 7.121646 3.439394 16 6 0 -1.481120 7.879995 5.799472 17 6 0 -2.195033 7.221412 8.028141 18 6 0 -0.873852 7.015059 7.761073 19 6 0 2.996569 4.740742 11.274624 20 6 0 0.124591 6.437015 8.677939 21 6 0 -0.111141 6.375241 10.055419 22 6 0 0.824079 5.817709 10.909305 23 6 0 2.022681 5.316580 10.393088 24 6 0 2.273361 5.380511 9.020034 25 6 0 1.329071 5.937200 8.174111 26 6 0 0.062283 9.650114 2.725636 27 6 0 1.174961 9.300930 1.964693 28 6 0 1.280066 9.739996 0.656804 29 6 0 0.314255 10.524988 0.053837 30 6 0 -0.801148 10.880480 0.801572 31 6 0 -0.903498 10.440851 2.107955 32 1 0 4.009669 11.805807 6.138916 33 1 0 0.876671 12.596119 3.519521 34 1 0 0.913686 7.985174 5.324313 35 1 0 -2.214923 8.978532 4.141091 36 1 0 -2.744251 6.990055 8.927901 37 1 0 -1.026615 6.781019 10.470363 38 1 0 0.634879 5.775934 11.975475 39 1 0 3.203344 4.992344 8.621414 40 1 0 1.518401 5.981858 7.108895 41 1 0 1.952794 8.688926 2.400136 42 1 0 0.435653 10.847400 -0.973002 43 1 0 -1.592173 11.492848 0.385730 44 1 0 -0.926579 11.090501 4.829518 45 1 0 -0.258257 10.106308 6.141214 46 1 0 -0.495061 6.503580 3.608737 47 1 0 -2.268368 6.516709 3.624420 48 1 0 -1.389512 7.433145 2.393688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917975 0.000000 3 F 8.715968 5.416678 0.000000 4 O 4.646294 4.234474 4.797852 0.000000 5 N 5.480589 3.898153 5.599196 2.839282 0.000000 6 N 5.956288 5.198787 6.214589 3.084419 1.352308 7 N 7.665269 5.364081 5.653740 4.484257 2.188608 8 N 2.551950 5.242412 7.412935 2.759519 4.355188 9 N 9.343211 12.662697 13.159149 9.005152 10.110395 10 C 7.237812 5.870904 6.194690 4.056361 2.082817 11 C 6.639779 4.057168 5.241808 3.798034 1.344036 12 C 4.123218 3.005292 5.821965 2.420891 1.448602 13 C 4.046193 2.870546 4.881187 1.406824 2.499226 14 C 2.845866 2.988483 5.877546 2.437999 3.847739 15 C 3.692486 3.791788 5.600205 2.960517 5.056230 16 C 1.735301 4.215973 7.165267 2.935281 4.269191 17 C 1.718694 6.333360 9.530026 4.983810 5.943692 18 C 2.540808 6.337261 8.786540 4.079646 5.336613 19 C 8.189087 11.551664 12.260534 7.974535 9.118300 20 C 3.985666 7.619089 9.485584 4.752696 6.029330 21 C 4.700681 8.700822 10.835623 6.070067 7.015859 22 C 6.073394 9.923366 11.632413 6.954521 7.914788 23 C 6.759604 10.190655 11.217280 6.757818 7.953251 24 C 6.292306 9.289769 9.919573 5.605194 7.097419 25 C 4.978001 7.974462 8.982164 4.470484 6.085548 26 C 5.274387 2.370547 3.620295 2.359678 3.023328 27 C 6.428447 3.619046 2.345851 2.652726 3.660147 28 C 7.591575 4.070958 1.345721 4.035549 4.676612 29 C 7.837172 3.614262 2.349459 4.946792 5.155476 30 C 6.925160 2.343979 3.605396 4.796021 4.722806 31 C 5.611398 1.357312 4.059542 3.682621 3.693805 32 H 8.018200 6.944793 6.848346 4.782141 3.124755 33 H 6.833646 3.463527 5.028737 4.286677 2.133924 34 H 4.122265 4.774585 5.744792 0.976805 3.215996 35 H 2.846491 2.271436 6.225631 3.354549 4.119662 36 H 2.454056 7.247906 10.608632 6.046797 6.873380 37 H 4.424108 8.707848 11.360819 6.570853 7.271360 38 H 6.770399 10.782416 12.678590 7.974610 8.761607 39 H 7.116075 9.731132 9.760873 5.791889 7.420339 40 H 4.919463 7.359890 7.976305 3.623430 5.591769 41 H 6.570575 4.507738 2.584822 2.258941 3.770251 42 H 8.869069 4.503380 2.589812 5.989575 6.123268 43 H 7.361267 2.554379 4.505787 5.762553 5.452725 44 H 4.204330 2.304643 6.131622 3.358507 2.074697 45 H 3.534242 3.824290 6.766724 2.727103 2.041780 46 H 4.189236 4.630759 5.469983 2.622171 5.175950 47 H 3.426214 4.375906 6.576879 3.939379 5.960032 48 H 4.587649 3.456186 4.890769 3.368432 5.268428 6 7 8 9 10 6 N 0.000000 7 N 2.257791 0.000000 8 N 4.410671 6.402337 0.000000 9 N 9.102707 11.172305 7.630075 0.000000 10 C 1.317406 1.358411 5.700643 9.852590 0.000000 11 C 2.201367 1.318769 5.645658 11.268899 2.086205 12 C 2.437265 3.602892 3.359527 10.013433 3.474290 13 C 3.303724 4.414974 2.963696 9.999537 4.295346 14 C 4.607930 5.898364 2.476829 10.048246 5.726552 15 C 5.740298 6.934291 3.184568 10.382815 6.783375 16 C 4.707117 6.430300 1.300188 8.886760 5.977188 17 C 6.036558 8.052710 2.302517 7.749621 7.349350 18 C 5.225106 7.352775 1.381586 6.857924 6.525188 19 C 8.176159 10.306858 6.489318 1.157255 9.012961 20 C 5.591281 7.828106 2.467443 5.384343 6.804471 21 C 6.494420 8.745068 3.729394 4.824915 7.662263 22 C 7.206489 9.451032 4.874567 3.503480 8.262430 23 C 7.124715 9.325384 5.087330 2.591526 8.084901 24 C 6.308632 8.467874 4.254644 3.507922 7.271856 25 C 5.488969 7.679895 2.876324 4.829061 6.590312 26 C 4.041927 4.386053 4.423575 11.336422 4.674904 27 C 4.415190 4.486252 5.185255 11.512115 4.797013 28 C 5.502549 5.070252 6.531437 12.826978 5.651731 29 C 6.197404 5.541482 7.202069 13.910979 6.333056 30 C 5.938449 5.457000 6.678978 13.775585 6.241010 31 C 4.928606 4.899223 5.353327 12.552922 5.461170 32 H 2.097550 2.150236 6.317009 9.538084 1.080914 33 H 3.230228 2.144938 6.147967 12.222282 3.145294 34 H 3.221941 5.000155 1.919692 8.148196 4.355134 35 H 5.086389 6.139519 3.315925 10.937949 6.146266 36 H 6.910748 8.949044 3.344748 7.700113 8.208268 37 H 6.867786 9.074760 4.064936 5.628076 8.061964 38 H 8.034898 10.259149 5.830875 3.483378 9.058295 39 H 6.565146 8.607498 4.894968 3.491434 7.405397 40 H 5.085104 7.169449 2.532013 5.642885 6.164278 41 H 4.201785 4.538909 4.936773 10.712904 4.590671 42 H 7.144696 6.268153 8.274797 14.912714 7.159411 43 H 6.733650 6.132720 7.434718 14.682629 7.011614 44 H 3.263200 3.959972 4.078998 10.947245 4.120134 45 H 2.518247 4.181510 2.749566 9.191929 3.744309 46 H 5.636205 6.955217 3.010982 9.668018 6.660503 47 H 6.634452 7.923264 3.479303 10.562663 7.740377 48 H 6.095595 6.955469 4.190326 11.347429 6.998842 11 12 13 14 15 11 C 0.000000 12 C 2.527239 0.000000 13 C 3.385984 1.551724 0.000000 14 C 4.800132 2.544164 1.562815 0.000000 15 C 5.895578 3.918683 2.562356 1.535174 0.000000 16 C 5.458343 2.976731 2.524946 1.506583 2.481055 17 C 7.236569 4.812030 4.824938 3.915692 4.661931 18 C 6.669919 4.389184 4.273100 3.672784 4.352325 19 C 10.316225 8.942940 8.920590 8.921587 9.284342 20 C 7.364573 5.358284 5.282339 4.937490 5.492699 21 C 8.344996 6.393441 6.520461 6.143140 6.777506 22 C 9.210961 7.466372 7.584390 7.340717 7.896220 23 C 9.203386 7.653149 7.617906 7.539936 7.948508 24 C 8.323476 6.814288 6.592432 6.600980 6.892729 25 C 7.360778 5.623359 5.340930 5.241073 5.581246 26 C 3.317029 2.516169 1.525264 2.536764 2.996311 27 C 3.724845 3.581014 2.535685 3.622839 3.666492 28 C 4.390005 4.716886 3.805496 4.765255 4.654619 29 C 4.708745 5.076572 4.347832 5.118412 5.090136 30 C 4.387563 4.389107 3.844048 4.415147 4.628180 31 C 3.696341 3.107767 2.557237 3.119688 3.607671 32 H 3.129597 4.460687 5.221091 6.628558 7.632759 33 H 1.080371 2.863140 3.590466 4.880280 5.921248 34 H 4.369540 2.657648 1.931624 2.489453 3.090599 35 H 4.921111 2.736886 2.163785 1.091917 2.154146 36 H 8.162378 5.774583 5.884971 4.951443 5.657459 37 H 8.593564 6.547530 6.809835 6.304893 7.047994 38 H 10.045745 8.325608 8.544157 8.269706 8.872908 39 H 8.566697 7.269187 6.933697 7.077717 7.237314 40 H 6.815968 5.139424 4.627669 4.619660 4.811988 41 H 4.003388 3.824694 2.732412 3.868515 3.825261 42 H 5.539619 6.123419 5.430608 6.168507 6.053174 43 H 5.038312 5.066815 4.689575 5.085630 5.336480 44 H 2.727574 1.089814 2.185126 2.819856 4.229457 45 H 3.299429 1.089351 2.176270 2.730823 4.178820 46 H 6.067805 4.221890 2.782589 2.169039 1.091235 47 H 6.849068 4.711093 3.512124 2.171839 1.091972 48 H 5.885699 4.244102 2.834577 2.176114 1.091174 16 17 18 19 20 16 C 0.000000 17 C 2.431125 0.000000 18 C 2.228175 1.363608 0.000000 19 C 7.738339 6.606520 5.700677 0.000000 20 C 3.598064 2.533411 1.473657 4.227100 0.000000 21 C 4.717437 3.027948 2.501024 3.716975 1.398870 22 C 5.973052 4.403013 3.771999 2.452148 2.419053 23 C 6.320524 5.197160 4.266408 1.434278 2.792822 24 C 5.542162 4.933489 3.763201 2.452653 2.418769 25 C 4.160593 3.753641 2.487017 3.718231 1.398010 26 C 3.868318 6.253849 5.759816 10.285774 6.764451 27 C 4.876408 7.242006 6.559029 10.525606 7.373802 28 C 6.126237 8.529724 7.907925 11.860734 8.751194 29 C 6.575081 8.988864 8.551765 12.905749 9.545817 30 C 5.868925 8.219184 7.961245 12.720214 9.090573 31 C 4.529782 6.861592 6.610194 11.477350 7.762239 32 H 6.758401 7.942555 7.030749 8.793009 7.096788 33 H 5.744491 7.658362 7.225187 11.240219 8.069043 34 H 2.443754 4.190245 3.173990 7.090200 3.777072 35 H 2.120255 4.265797 4.331047 9.798255 5.702247 36 H 3.489206 1.079228 2.204655 6.597237 2.932335 37 H 4.819911 2.742917 2.723667 4.582092 2.157868 38 H 6.859120 5.067470 4.644662 2.672151 3.401642 39 H 6.184342 5.870536 4.631964 2.673122 3.401322 40 H 3.783469 4.021331 2.686208 4.591149 2.147504 41 H 4.899145 7.143705 6.287401 9.769041 6.915507 42 H 7.638450 10.054296 9.627341 13.923142 10.615503 43 H 6.509504 8.775822 8.658075 13.609390 9.862528 44 H 3.399364 5.177839 5.020560 9.861537 6.129456 45 H 2.562938 3.954013 3.543828 8.107717 4.477193 46 H 2.768782 4.789188 4.200832 8.606096 5.107368 47 H 2.684988 4.460352 4.393737 9.455117 5.592017 48 H 3.436195 5.695679 5.408283 10.264393 6.540381 21 22 23 24 25 21 C 0.000000 22 C 1.383690 0.000000 23 C 2.405822 1.397947 0.000000 24 C 2.783408 2.420931 1.397213 0.000000 25 C 2.409442 2.783987 2.406267 1.384620 0.000000 26 C 8.029981 9.068632 9.022887 7.920721 6.713893 27 C 8.699055 9.605312 9.361171 8.145797 7.063660 28 C 10.079236 10.986629 10.719762 9.483425 8.424580 29 C 10.836651 11.843123 11.702407 10.521237 9.381711 30 C 10.315376 11.421001 11.442385 10.355935 9.128427 31 C 8.962098 10.090675 10.171730 9.136537 7.878165 32 H 7.862005 8.292280 8.009755 7.252588 6.765218 33 H 9.077063 10.027887 10.077249 9.179945 8.137019 34 H 5.101522 5.991500 5.834702 4.721371 3.533849 35 H 6.795756 8.064431 8.393726 7.542846 6.170482 36 H 2.929601 4.246567 5.260317 5.270252 4.274185 37 H 1.083940 2.132065 3.383601 3.867133 3.396183 38 H 2.145304 1.083633 2.154286 3.402295 3.867593 39 H 3.867116 3.402436 2.153583 1.083716 2.146097 40 H 3.390009 3.866800 3.388630 2.141036 1.082832 41 H 8.259318 9.051179 8.675534 7.407525 6.426493 42 H 11.913239 12.908829 12.739569 11.537973 10.420073 43 H 11.040210 12.197996 12.302872 11.262958 10.002888 44 H 7.085807 8.235954 8.543396 7.772003 6.544522 45 H 5.409575 6.503708 6.798721 6.085216 4.902422 46 H 6.459379 7.450425 7.333172 6.181228 4.948826 47 H 6.784644 7.944896 8.103596 7.143591 5.828986 48 H 7.839357 8.945689 8.950603 7.844642 6.560627 26 27 28 29 30 26 C 0.000000 27 C 1.392486 0.000000 28 C 2.402320 1.383618 0.000000 29 C 2.822659 2.427036 1.382958 0.000000 30 C 2.441585 2.784391 2.377628 1.389103 0.000000 31 C 1.392669 2.374855 2.713852 2.389436 1.382167 32 H 5.646181 5.633305 6.463116 7.233587 7.244821 33 H 3.157915 3.655781 4.063903 4.076378 3.625705 34 H 3.201567 3.617530 4.999927 5.881147 5.637254 35 H 2.764091 4.041282 4.993498 5.049150 4.094942 36 H 7.308942 8.317850 9.600434 10.029916 9.216739 37 H 8.330558 9.140203 10.506296 11.149854 10.504377 38 H 10.044732 10.626996 12.010094 12.836735 12.368293 39 H 8.143788 8.184753 9.469646 10.600017 10.576201 40 H 5.898249 6.131640 7.470601 8.477254 8.316197 41 H 2.145662 1.081288 2.143948 3.400155 3.865555 42 H 3.905486 3.401205 2.143746 1.083090 2.163303 43 H 3.407060 3.867125 3.375756 2.163649 1.083347 44 H 2.734754 3.978222 4.909652 4.966548 4.035367 45 H 3.460785 4.488438 5.707835 6.128559 5.422716 46 H 3.315294 3.649249 4.726454 5.428078 5.208754 47 H 4.007240 4.728963 5.638058 5.956954 5.400343 48 H 2.670739 3.201434 3.932553 4.235235 3.842541 31 32 33 34 35 31 C 0.000000 32 H 6.500074 0.000000 33 H 3.131565 4.159507 0.000000 34 H 4.435928 4.984569 4.951712 0.000000 35 H 2.826986 7.122523 4.799087 3.489264 0.000000 36 H 7.861808 8.751305 8.590088 5.230355 5.210353 37 H 9.129041 8.329111 9.260243 5.629972 6.804471 38 H 11.022522 9.045109 10.866303 7.014017 8.930598 39 H 9.432790 7.296316 9.447757 5.007040 8.082116 40 H 7.124438 6.408250 7.552740 2.750217 5.632550 41 H 3.363483 5.284332 4.204428 3.182110 4.525998 42 H 3.383918 8.016952 4.840999 6.933760 6.055754 43 H 2.132377 8.036027 4.139208 6.555357 4.562054 44 H 2.798121 5.156814 2.689738 3.643412 2.567912 45 H 4.098223 4.593854 3.789525 2.557340 3.016772 46 H 4.233352 7.403244 6.245690 2.668874 3.060509 47 H 4.422830 8.585511 6.845546 3.895060 2.516024 48 H 3.060090 7.892913 5.749729 3.768026 2.474458 36 37 38 39 40 36 H 0.000000 37 H 2.318008 0.000000 38 H 4.709599 2.456851 0.000000 39 H 6.281614 4.950810 4.296597 0.000000 40 H 4.742936 4.291297 4.950415 2.471009 0.000000 41 H 8.219496 8.811671 10.095025 7.343902 5.448792 42 H 11.091383 12.232100 13.907642 11.575604 9.495415 43 H 9.724768 11.145448 13.113545 11.536032 9.232965 44 H 6.075716 7.099351 9.041431 8.283855 6.105057 45 H 4.863828 5.512663 7.320412 6.654825 4.593910 46 H 5.795604 6.887774 8.473992 6.410068 4.071526 47 H 5.345786 6.962668 8.872300 7.565267 5.173707 48 H 6.687869 8.111081 9.932530 8.113964 5.726724 41 42 43 44 45 41 H 0.000000 42 H 4.282381 0.000000 43 H 4.948394 2.524843 0.000000 44 H 4.467689 5.965233 4.511335 0.000000 45 H 4.570929 7.186292 6.068560 1.770830 0.000000 46 H 3.496920 6.381797 6.040218 4.766168 4.410121 47 H 4.902612 6.870437 5.975643 4.916526 4.822865 48 H 3.570439 5.130591 4.533670 4.418578 4.740200 46 47 48 46 H 0.000000 47 H 1.773425 0.000000 48 H 1.772139 1.768317 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298110 0.0726789 0.0655428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.2513433906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.005668 0.002003 -0.003193 Rot= 1.000000 -0.000122 0.000073 -0.000118 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2626 2511. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77552625 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000204419 -0.000236906 -0.000018576 2 9 0.000079373 0.000090157 0.000076426 3 9 -0.000048478 0.000026212 0.000027619 4 8 0.000110909 0.000249695 -0.000517297 5 7 -0.000478998 -0.000309656 -0.000334222 6 7 0.000037867 0.000512342 -0.000373652 7 7 -0.000092331 -0.000287364 0.000305129 8 7 -0.000156272 -0.000311152 0.000222453 9 7 0.000101037 -0.000045041 -0.000112522 10 6 0.000849949 0.000005271 0.000340587 11 6 -0.000346334 0.000023537 -0.000079059 12 6 -0.000030009 0.000202727 0.000041611 13 6 0.000363706 -0.000268114 0.000130964 14 6 0.000023049 -0.000057106 0.000065483 15 6 -0.000056605 0.000008398 -0.000031932 16 6 -0.000282414 0.000260424 -0.000034901 17 6 0.000040962 0.000067851 0.000213645 18 6 -0.000144535 -0.000005065 0.000060507 19 6 -0.000255438 0.000105509 0.000201169 20 6 -0.000060096 0.000015573 0.000000378 21 6 -0.000000105 -0.000019845 0.000144817 22 6 -0.000150836 0.000064216 0.000057564 23 6 0.000182311 -0.000070356 -0.000171324 24 6 -0.000029641 0.000040315 -0.000110636 25 6 0.000154589 -0.000056649 -0.000037591 26 6 0.000101334 0.000088767 0.000047419 27 6 0.000032758 0.000038066 0.000027584 28 6 0.000089131 -0.000044155 -0.000135909 29 6 -0.000044201 0.000026049 0.000045038 30 6 -0.000003829 -0.000004765 0.000022368 31 6 0.000058107 0.000050300 -0.000062060 32 1 0.000068985 0.000012283 0.000043024 33 1 -0.000081018 -0.000100537 -0.000028956 34 1 -0.000149848 -0.000003623 0.000025294 35 1 0.000033139 -0.000123279 -0.000001593 36 1 -0.000006211 -0.000003029 0.000027835 37 1 0.000007375 -0.000010417 0.000023960 38 1 -0.000033507 0.000009118 0.000016608 39 1 0.000023271 -0.000010671 -0.000041722 40 1 0.000030491 -0.000033625 0.000002907 41 1 -0.000035523 -0.000004938 0.000020319 42 1 0.000007544 -0.000001853 -0.000010076 43 1 -0.000003449 0.000000067 0.000001097 44 1 -0.000048279 -0.000018195 -0.000034318 45 1 -0.000093904 0.000080575 -0.000028289 46 1 0.000016326 0.000038531 0.000025518 47 1 0.000027496 0.000025794 -0.000005781 48 1 -0.000012267 -0.000015437 -0.000046903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849949 RMS 0.000158167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636626 RMS 0.000142053 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= -1.95D-06 DEPred=-2.32D-05 R= 8.40D-02 Trust test= 8.40D-02 RLast= 4.92D-02 DXMaxT set to 1.85D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00260 0.00301 0.00601 0.00802 0.00846 Eigenvalues --- 0.01077 0.01115 0.01282 0.01502 0.01603 Eigenvalues --- 0.01647 0.01746 0.01811 0.01880 0.01997 Eigenvalues --- 0.02106 0.02127 0.02169 0.02177 0.02183 Eigenvalues --- 0.02212 0.02214 0.02221 0.02228 0.02239 Eigenvalues --- 0.02243 0.02249 0.02263 0.02271 0.02274 Eigenvalues --- 0.02283 0.02297 0.02302 0.02390 0.02481 Eigenvalues --- 0.02524 0.02567 0.03256 0.04361 0.04459 Eigenvalues --- 0.04990 0.05363 0.05436 0.05536 0.05610 Eigenvalues --- 0.05881 0.06900 0.07936 0.09588 0.12734 Eigenvalues --- 0.15420 0.15883 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16043 0.16200 0.17053 Eigenvalues --- 0.18627 0.18980 0.20817 0.21922 0.21997 Eigenvalues --- 0.22371 0.22776 0.23086 0.23539 0.23611 Eigenvalues --- 0.23769 0.23851 0.24556 0.24933 0.24987 Eigenvalues --- 0.24999 0.24999 0.25000 0.25185 0.25292 Eigenvalues --- 0.26310 0.27506 0.28975 0.29508 0.29902 Eigenvalues --- 0.30668 0.32696 0.32880 0.34428 0.34575 Eigenvalues --- 0.34686 0.34712 0.34840 0.34961 0.35336 Eigenvalues --- 0.35462 0.35532 0.35551 0.35576 0.35616 Eigenvalues --- 0.35648 0.35833 0.35898 0.36056 0.36134 Eigenvalues --- 0.37887 0.39777 0.40232 0.42165 0.42788 Eigenvalues --- 0.43308 0.43568 0.44136 0.46062 0.46181 Eigenvalues --- 0.46945 0.47080 0.47186 0.47282 0.47430 Eigenvalues --- 0.48190 0.48500 0.48574 0.50514 0.52165 Eigenvalues --- 0.52516 0.53200 0.54064 0.55774 0.59737 Eigenvalues --- 0.63558 0.64993 1.29634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.38951445D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41750 0.58333 0.02409 -0.00140 -0.05828 RFO-DIIS coefs: 0.03476 Iteration 1 RMS(Cart)= 0.01111514 RMS(Int)= 0.00002288 Iteration 2 RMS(Cart)= 0.00004156 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27924 -0.00001 0.00021 -0.00033 -0.00012 3.27912 R2 3.24786 -0.00000 -0.00021 0.00024 0.00002 3.24789 R3 2.56495 -0.00000 -0.00026 0.00031 0.00005 2.56500 R4 2.54304 -0.00006 0.00041 -0.00049 -0.00009 2.54296 R5 2.65851 -0.00027 0.00039 -0.00072 -0.00033 2.65818 R6 1.84589 0.00005 0.00020 -0.00018 0.00002 1.84591 R7 2.55549 0.00029 0.00015 0.00008 0.00023 2.55572 R8 2.53986 -0.00022 -0.00029 0.00010 -0.00019 2.53967 R9 2.73746 -0.00011 0.00065 -0.00087 -0.00023 2.73723 R10 2.48954 0.00007 -0.00004 0.00011 0.00008 2.48961 R11 2.56702 -0.00003 0.00018 -0.00025 -0.00006 2.56696 R12 2.49211 0.00042 0.00044 -0.00017 0.00028 2.49239 R13 2.45700 0.00021 0.00018 -0.00006 0.00011 2.45711 R14 2.61082 0.00016 0.00030 -0.00022 0.00008 2.61090 R15 2.18689 0.00002 0.00016 -0.00018 -0.00003 2.18687 R16 2.04263 0.00008 0.00005 0.00006 0.00011 2.04274 R17 2.04161 0.00003 -0.00009 0.00015 0.00006 2.04167 R18 2.93233 0.00001 0.00048 -0.00056 -0.00008 2.93225 R19 2.05945 0.00003 -0.00017 0.00020 0.00003 2.05948 R20 2.05857 -0.00004 -0.00033 0.00034 0.00001 2.05859 R21 2.95329 0.00053 0.00136 -0.00096 0.00040 2.95369 R22 2.88233 0.00004 -0.00004 0.00013 0.00009 2.88242 R23 2.90106 -0.00001 -0.00002 -0.00001 -0.00003 2.90103 R24 2.84703 0.00053 0.00089 -0.00041 0.00049 2.84751 R25 2.06342 -0.00010 -0.00032 0.00033 0.00000 2.06342 R26 2.06214 -0.00000 -0.00001 0.00001 -0.00000 2.06213 R27 2.06353 -0.00004 -0.00013 0.00011 -0.00002 2.06351 R28 2.06202 0.00004 0.00008 -0.00003 0.00004 2.06206 R29 2.57685 -0.00014 -0.00017 0.00009 -0.00008 2.57677 R30 2.03945 0.00003 0.00005 -0.00003 0.00003 2.03947 R31 2.78481 -0.00003 0.00007 -0.00012 -0.00006 2.78475 R32 2.71039 -0.00007 -0.00032 0.00031 -0.00001 2.71038 R33 2.64348 0.00010 0.00031 -0.00027 0.00004 2.64352 R34 2.64186 0.00015 0.00042 -0.00036 0.00006 2.64191 R35 2.61480 -0.00013 -0.00009 -0.00001 -0.00010 2.61470 R36 2.04835 -0.00000 -0.00010 0.00011 0.00002 2.04837 R37 2.64174 0.00015 0.00031 -0.00024 0.00008 2.64181 R38 2.04777 0.00002 -0.00001 0.00004 0.00003 2.04780 R39 2.64035 0.00008 0.00022 -0.00019 0.00003 2.64038 R40 2.61655 -0.00012 -0.00013 0.00004 -0.00008 2.61647 R41 2.04793 0.00004 0.00003 0.00001 0.00004 2.04797 R42 2.04626 0.00000 -0.00004 0.00005 0.00001 2.04626 R43 2.63142 0.00002 0.00010 -0.00009 0.00001 2.63142 R44 2.63176 -0.00004 -0.00003 -0.00000 -0.00003 2.63174 R45 2.61466 0.00009 -0.00003 0.00012 0.00009 2.61475 R46 2.04334 -0.00001 0.00003 -0.00007 -0.00004 2.04330 R47 2.61341 0.00003 0.00009 -0.00009 -0.00000 2.61341 R48 2.62502 -0.00001 -0.00012 0.00014 0.00002 2.62504 R49 2.04674 0.00001 0.00004 -0.00004 0.00000 2.04674 R50 2.61192 -0.00004 0.00008 -0.00014 -0.00006 2.61186 R51 2.04723 0.00000 -0.00004 0.00005 0.00001 2.04724 A1 1.56161 0.00032 0.00048 -0.00004 0.00044 1.56205 A2 1.86534 -0.00025 -0.00111 0.00036 -0.00075 1.86459 A3 1.91038 -0.00027 -0.00006 -0.00048 -0.00054 1.90984 A4 2.11042 0.00038 -0.00016 0.00104 0.00087 2.11129 A5 2.26193 -0.00012 0.00019 -0.00050 -0.00030 2.26163 A6 1.78972 0.00057 0.00029 0.00084 0.00112 1.79085 A7 1.78678 0.00043 0.00008 0.00084 0.00091 1.78769 A8 1.96068 0.00018 0.00025 0.00002 0.00027 1.96095 A9 2.00841 -0.00064 -0.00029 -0.00102 -0.00130 2.00711 A10 2.12375 0.00032 0.00014 0.00053 0.00066 2.12442 A11 2.15100 0.00031 0.00015 0.00049 0.00064 2.15164 A12 1.92948 -0.00009 -0.00002 -0.00017 -0.00019 1.92929 A13 2.14606 -0.00007 -0.00031 0.00015 -0.00016 2.14590 A14 2.20760 0.00016 0.00031 0.00004 0.00036 2.20796 A15 1.96818 -0.00026 -0.00022 -0.00031 -0.00053 1.96765 A16 1.89915 0.00005 0.00006 -0.00056 -0.00051 1.89864 A17 1.85460 0.00015 0.00019 0.00072 0.00090 1.85551 A18 1.92694 -0.00001 0.00019 -0.00072 -0.00053 1.92641 A19 1.91525 0.00014 0.00024 0.00050 0.00074 1.91599 A20 1.89726 -0.00007 -0.00047 0.00046 -0.00002 1.89725 A21 1.91510 0.00025 0.00049 0.00021 0.00070 1.91580 A22 1.92431 0.00003 0.00103 -0.00047 0.00056 1.92487 A23 1.86940 -0.00015 -0.00099 0.00072 -0.00026 1.86913 A24 1.91191 -0.00004 0.00054 -0.00046 0.00007 1.91198 A25 1.91489 -0.00032 -0.00104 -0.00000 -0.00104 1.91385 A26 1.92787 0.00023 -0.00007 0.00003 -0.00004 1.92782 A27 1.94781 -0.00025 -0.00014 -0.00001 -0.00015 1.94766 A28 1.93177 0.00058 0.00251 -0.00097 0.00154 1.93332 A29 1.88269 -0.00010 -0.00046 -0.00019 -0.00064 1.88204 A30 1.90769 -0.00014 0.00064 -0.00068 -0.00004 1.90766 A31 1.90235 0.00011 -0.00113 0.00074 -0.00038 1.90197 A32 1.89030 -0.00020 -0.00156 0.00118 -0.00038 1.88992 A33 1.92344 -0.00008 0.00031 -0.00058 -0.00027 1.92317 A34 1.92654 -0.00000 -0.00030 0.00035 0.00005 1.92659 A35 1.93330 0.00006 -0.00007 0.00023 0.00016 1.93346 A36 1.89618 0.00003 0.00002 0.00002 0.00004 1.89622 A37 1.89518 0.00001 0.00025 -0.00028 -0.00003 1.89515 A38 1.88826 -0.00002 -0.00021 0.00026 0.00005 1.88831 A39 1.98370 -0.00039 -0.00060 0.00013 -0.00048 1.98322 A40 2.13995 -0.00013 -0.00090 0.00103 0.00013 2.14008 A41 2.15919 0.00051 0.00142 -0.00114 0.00028 2.15947 A42 1.92878 -0.00017 -0.00024 -0.00008 -0.00032 1.92846 A43 2.10968 0.00009 0.00009 0.00005 0.00014 2.10982 A44 2.24453 0.00008 0.00015 -0.00001 0.00014 2.24467 A45 1.98992 0.00006 0.00011 -0.00000 0.00010 1.99002 A46 2.08643 -0.00001 0.00008 -0.00012 -0.00003 2.08640 A47 2.20676 -0.00005 -0.00019 0.00013 -0.00007 2.20669 A48 2.11274 -0.00004 -0.00018 0.00012 -0.00006 2.11268 A49 2.09411 -0.00002 -0.00003 0.00002 -0.00001 2.09410 A50 2.07633 0.00006 0.00022 -0.00014 0.00007 2.07641 A51 2.10780 -0.00003 -0.00014 0.00010 -0.00003 2.10777 A52 2.09757 0.00004 0.00029 -0.00024 0.00005 2.09763 A53 2.07767 -0.00001 -0.00015 0.00013 -0.00002 2.07765 A54 2.08986 -0.00004 -0.00028 0.00026 -0.00002 2.08984 A55 2.09982 -0.00001 -0.00027 0.00026 -0.00001 2.09981 A56 2.09347 0.00005 0.00055 -0.00052 0.00002 2.09349 A57 2.09341 -0.00011 -0.00028 0.00018 -0.00010 2.09330 A58 2.09502 0.00002 -0.00032 0.00039 0.00007 2.09509 A59 2.09475 0.00008 0.00060 -0.00057 0.00003 2.09478 A60 2.09026 -0.00004 -0.00045 0.00046 0.00001 2.09027 A61 2.09329 0.00005 0.00055 -0.00053 0.00002 2.09331 A62 2.09963 -0.00001 -0.00010 0.00008 -0.00002 2.09961 A63 2.10731 -0.00003 0.00005 -0.00011 -0.00006 2.10725 A64 2.08337 0.00006 0.00030 -0.00019 0.00011 2.08348 A65 2.09248 -0.00003 -0.00035 0.00030 -0.00005 2.09244 A66 2.10540 0.00009 0.00002 0.00022 0.00024 2.10564 A67 2.13548 -0.00008 0.00013 -0.00038 -0.00024 2.13523 A68 2.04220 -0.00001 -0.00016 0.00016 -0.00001 2.04219 A69 2.09172 -0.00000 0.00007 -0.00008 -0.00001 2.09170 A70 2.09056 -0.00004 0.00013 -0.00025 -0.00012 2.09044 A71 2.10091 0.00004 -0.00020 0.00033 0.00013 2.10104 A72 2.06844 0.00003 -0.00013 0.00018 0.00005 2.06850 A73 2.07445 0.00001 0.00012 -0.00015 -0.00002 2.07443 A74 2.14029 -0.00004 0.00000 -0.00003 -0.00003 2.14026 A75 2.06160 0.00002 -0.00001 0.00003 0.00002 2.06162 A76 2.09907 -0.00002 0.00016 -0.00020 -0.00004 2.09903 A77 2.12251 -0.00000 -0.00014 0.00016 0.00002 2.12253 A78 2.07926 -0.00001 -0.00003 0.00001 -0.00002 2.07924 A79 2.12273 0.00001 -0.00015 0.00020 0.00004 2.12278 A80 2.08120 0.00000 0.00019 -0.00021 -0.00002 2.08117 A81 2.07840 -0.00008 -0.00006 -0.00009 -0.00015 2.07825 A82 2.05348 0.00003 -0.00008 0.00017 0.00010 2.05358 A83 2.15130 0.00005 0.00013 -0.00009 0.00005 2.15135 A84 3.13713 0.00034 0.00344 0.00330 0.00674 3.14387 A85 3.14212 0.00002 -0.00020 0.00164 0.00144 3.14356 D1 -0.00199 0.00011 0.00136 0.00205 0.00341 0.00142 D2 3.11216 0.00005 -0.00168 0.00256 0.00087 3.11303 D3 0.00869 -0.00010 -0.00075 -0.00232 -0.00306 0.00562 D4 -3.11367 -0.00003 -0.00057 -0.00058 -0.00115 -3.11482 D5 1.25553 0.00018 0.00130 0.00018 0.00148 1.25701 D6 -0.85178 0.00005 -0.00034 0.00092 0.00058 -0.85120 D7 -2.95011 -0.00015 -0.00025 0.00071 0.00047 -2.94964 D8 0.00226 -0.00003 -0.00021 -0.00040 -0.00061 0.00165 D9 3.11470 -0.00002 -0.00127 0.00148 0.00022 3.11491 D10 -0.00288 0.00001 -0.00012 0.00054 0.00042 -0.00246 D11 -3.13457 -0.00002 0.00100 -0.00145 -0.00044 -3.13501 D12 -3.11201 -0.00001 0.00106 -0.00159 -0.00052 -3.11254 D13 0.03949 -0.00004 0.00219 -0.00358 -0.00139 0.03809 D14 -1.56842 -0.00011 -0.00085 -0.00018 -0.00104 -1.56946 D15 2.57061 0.00004 -0.00099 0.00135 0.00036 2.57097 D16 0.53048 0.00002 -0.00056 0.00072 0.00015 0.53064 D17 1.53749 -0.00009 -0.00215 0.00213 -0.00002 1.53747 D18 -0.60666 0.00006 -0.00229 0.00366 0.00138 -0.60529 D19 -2.64679 0.00003 -0.00186 0.00303 0.00117 -2.64562 D20 -0.00099 0.00004 0.00049 0.00014 0.00063 -0.00036 D21 3.13423 -0.00000 -0.00015 0.00012 -0.00003 3.13420 D22 -0.00066 -0.00003 -0.00056 0.00017 -0.00039 -0.00105 D23 -3.13577 0.00001 0.00009 0.00019 0.00028 -3.13549 D24 0.00210 0.00001 0.00039 -0.00042 -0.00003 0.00207 D25 3.13335 0.00004 -0.00079 0.00166 0.00087 3.13422 D26 -0.00528 -0.00010 -0.00158 -0.00119 -0.00277 -0.00805 D27 -3.11908 -0.00002 0.00155 -0.00174 -0.00019 -3.11928 D28 0.01235 0.00002 0.00100 -0.00066 0.00033 0.01268 D29 3.14142 0.00002 0.00072 0.00015 0.00087 -3.14089 D30 0.91048 -0.00001 0.00261 0.00481 0.00742 0.91790 D31 3.02527 0.00016 0.00454 0.00407 0.00861 3.03388 D32 -1.13886 0.00021 0.00413 0.00381 0.00794 -1.13092 D33 3.03903 -0.00013 0.00267 0.00334 0.00601 3.04505 D34 -1.12936 0.00004 0.00459 0.00260 0.00720 -1.12216 D35 0.98970 0.00009 0.00419 0.00234 0.00653 0.99623 D36 -1.15324 -0.00013 0.00235 0.00378 0.00613 -1.14711 D37 0.96156 0.00004 0.00428 0.00303 0.00731 0.96887 D38 3.08061 0.00009 0.00388 0.00277 0.00665 3.08726 D39 -1.05664 0.00012 0.00234 0.00111 0.00345 -1.05319 D40 1.07217 0.00018 0.00482 -0.00044 0.00438 1.07656 D41 3.13733 0.00020 0.00409 0.00033 0.00442 -3.14144 D42 3.11733 -0.00018 0.00073 0.00145 0.00218 3.11950 D43 -1.03705 -0.00013 0.00322 -0.00010 0.00311 -1.03394 D44 1.02811 -0.00011 0.00249 0.00066 0.00315 1.03125 D45 1.00611 0.00009 0.00172 0.00173 0.00345 1.00956 D46 3.13492 0.00015 0.00420 0.00018 0.00438 3.13930 D47 -1.08311 0.00017 0.00347 0.00095 0.00442 -1.07869 D48 -0.01719 0.00010 0.00654 -0.00117 0.00538 -0.01182 D49 3.14079 0.00015 0.00675 -0.00076 0.00600 -3.13640 D50 2.06049 0.00014 0.00599 -0.00050 0.00549 2.06598 D51 -1.06470 0.00019 0.00619 -0.00009 0.00611 -1.05860 D52 -2.11325 0.00003 0.00594 -0.00106 0.00488 -2.10837 D53 1.04474 0.00008 0.00615 -0.00065 0.00550 1.05024 D54 1.00139 0.00022 0.00302 -0.00263 0.00039 1.00178 D55 3.09593 0.00021 0.00305 -0.00276 0.00030 3.09622 D56 -1.09625 0.00022 0.00255 -0.00205 0.00050 -1.09575 D57 -1.14125 -0.00024 -0.00052 -0.00092 -0.00144 -1.14269 D58 0.95329 -0.00025 -0.00048 -0.00105 -0.00153 0.95176 D59 3.04430 -0.00024 -0.00099 -0.00034 -0.00133 3.04297 D60 3.07896 0.00002 0.00164 -0.00239 -0.00074 3.07822 D61 -1.10968 0.00001 0.00168 -0.00252 -0.00084 -1.11052 D62 0.98133 0.00002 0.00118 -0.00181 -0.00063 0.98069 D63 2.39408 0.00004 0.00190 -0.00444 -0.00254 2.39154 D64 -0.77774 -0.00005 -0.00149 -0.00386 -0.00535 -0.78309 D65 -1.73694 0.00001 0.00385 -0.00556 -0.00172 -1.73866 D66 1.37443 -0.00007 0.00045 -0.00498 -0.00453 1.36990 D67 0.33356 -0.00005 0.00195 -0.00437 -0.00242 0.33114 D68 -2.83825 -0.00014 -0.00144 -0.00379 -0.00523 -2.84348 D69 -0.01358 0.00007 0.00005 0.00219 0.00223 -0.01135 D70 3.14154 0.00006 0.00035 0.00131 0.00165 -3.13999 D71 3.10688 -0.00001 -0.00015 0.00028 0.00013 3.10701 D72 -0.02118 -0.00001 0.00015 -0.00060 -0.00045 -0.02163 D73 2.84317 -0.00000 -0.00029 0.00001 -0.00027 2.84289 D74 -0.30045 -0.00001 -0.00030 -0.00002 -0.00033 -0.30078 D75 -0.31264 0.00000 -0.00060 0.00094 0.00034 -0.31230 D76 2.82693 -0.00000 -0.00062 0.00090 0.00028 2.82722 D77 3.12893 -0.00000 0.00012 -0.00018 -0.00006 3.12887 D78 -0.03072 -0.00000 0.00045 -0.00053 -0.00008 -0.03080 D79 -0.01066 0.00000 0.00013 -0.00015 -0.00001 -0.01067 D80 3.11288 0.00000 0.00047 -0.00049 -0.00003 3.11285 D81 -3.13206 0.00000 -0.00015 0.00019 0.00004 -3.13202 D82 0.00215 -0.00001 -0.00046 0.00041 -0.00006 0.00209 D83 0.00755 -0.00000 -0.00017 0.00015 -0.00002 0.00754 D84 -3.14143 -0.00001 -0.00048 0.00037 -0.00011 -3.14153 D85 0.00652 0.00000 0.00002 -0.00000 0.00002 0.00655 D86 3.13891 0.00000 0.00013 -0.00009 0.00004 3.13895 D87 -3.11721 -0.00000 -0.00031 0.00035 0.00004 -3.11717 D88 0.01518 0.00000 -0.00021 0.00026 0.00005 0.01523 D89 3.13890 0.00000 -0.00008 0.00015 0.00006 3.13896 D90 0.00082 -0.00000 -0.00015 0.00015 -0.00000 0.00081 D91 0.00648 0.00000 -0.00018 0.00023 0.00005 0.00653 D92 -3.13160 -0.00000 -0.00025 0.00023 -0.00002 -3.13162 D93 3.14124 -0.00001 0.00005 -0.00014 -0.00009 3.14115 D94 0.00265 0.00000 0.00027 -0.00028 -0.00001 0.00263 D95 -0.00387 -0.00000 0.00012 -0.00014 -0.00002 -0.00389 D96 3.14072 0.00001 0.00034 -0.00028 0.00005 3.14078 D97 -0.00038 0.00000 0.00004 -0.00001 0.00003 -0.00035 D98 -3.13455 0.00001 0.00035 -0.00023 0.00013 -3.13442 D99 3.13820 -0.00000 -0.00018 0.00013 -0.00004 3.13815 D100 0.00403 0.00000 0.00013 -0.00009 0.00005 0.00408 D101 -3.12572 0.00000 0.00008 -0.00011 -0.00003 -3.12575 D102 0.01451 0.00003 0.00086 -0.00065 0.00021 0.01471 D103 0.00033 -0.00005 -0.00011 -0.00051 -0.00062 -0.00030 D104 3.14055 -0.00002 0.00066 -0.00105 -0.00038 3.14017 D105 -0.01338 0.00006 0.00114 -0.00102 0.00012 -0.01326 D106 3.12574 -0.00001 -0.00033 0.00026 -0.00006 3.12567 D107 -3.13914 0.00011 0.00134 -0.00062 0.00072 -3.13842 D108 -0.00002 0.00004 -0.00013 0.00066 0.00054 0.00051 D109 3.14116 0.00002 0.00002 0.00016 0.00018 3.14134 D110 -0.00045 0.00003 0.00020 0.00018 0.00037 -0.00008 D111 0.00094 -0.00001 -0.00076 0.00070 -0.00006 0.00088 D112 -3.14067 -0.00000 -0.00058 0.00071 0.00013 -3.14054 D113 -3.14136 0.00002 0.00014 0.00007 0.00021 -3.14116 D114 -0.00004 0.00000 0.00004 0.00006 0.00010 0.00006 D115 0.00024 0.00001 -0.00004 0.00005 0.00002 0.00026 D116 3.14157 -0.00001 -0.00014 0.00004 -0.00009 3.14147 D117 0.00007 -0.00002 -0.00020 0.00007 -0.00012 -0.00006 D118 -3.14088 -0.00003 -0.00043 0.00026 -0.00018 -3.14106 D119 -3.14125 -0.00000 -0.00010 0.00009 -0.00001 -3.14126 D120 0.00098 -0.00001 -0.00033 0.00027 -0.00006 0.00092 D121 3.13898 -0.00007 -0.00116 0.00082 -0.00035 3.13863 D122 -0.00018 -0.00000 0.00029 -0.00045 -0.00016 -0.00034 D123 -0.00324 -0.00006 -0.00093 0.00064 -0.00030 -0.00354 D124 3.14079 0.00001 0.00052 -0.00063 -0.00011 3.14068 Item Value Threshold Converged? Maximum Force 0.000637 0.000002 NO RMS Force 0.000142 0.000001 NO Maximum Displacement 0.057150 0.000006 NO RMS Displacement 0.011118 0.000004 NO Predicted change in Energy=-1.194567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979504 7.917692 6.667858 2 9 0 -1.996227 10.817275 2.822642 3 9 0 2.360227 9.386311 -0.060721 4 8 0 1.084269 8.419912 4.462349 5 7 0 1.127813 11.191650 5.093172 6 7 0 2.134025 10.913241 5.952876 7 7 0 2.719631 12.600742 4.573449 8 7 0 -0.490905 7.383371 6.489528 9 7 0 3.771214 4.262294 11.993451 10 6 0 3.060631 11.781518 5.601933 11 6 0 1.498575 12.196596 4.281516 12 6 0 -0.102557 10.427525 5.113251 13 6 0 -0.056391 9.191676 4.176096 14 6 0 -1.351195 8.338296 4.371743 15 6 0 -1.368754 7.116982 3.441798 16 6 0 -1.476836 7.877855 5.800999 17 6 0 -2.194643 7.223427 8.030188 18 6 0 -0.874060 7.012355 7.764060 19 6 0 2.986686 4.730603 11.283235 20 6 0 0.121978 6.432461 8.682324 21 6 0 -0.114925 6.373273 10.059737 22 6 0 0.817920 5.813951 10.914964 23 6 0 2.015325 5.308382 10.400192 24 6 0 2.267163 5.369718 9.027216 25 6 0 1.325236 5.928206 8.179916 26 6 0 0.065307 9.651116 2.726726 27 6 0 1.174453 9.299888 1.961572 28 6 0 1.276909 9.741397 0.654246 29 6 0 0.311986 10.531186 0.056141 30 6 0 -0.799675 10.889133 0.808285 31 6 0 -0.899403 10.446955 2.113977 32 1 0 4.014179 11.831079 6.108674 33 1 0 0.855053 12.598794 3.512500 34 1 0 0.922332 7.983517 5.321127 35 1 0 -2.208542 8.973479 4.139833 36 1 0 -2.745243 6.994957 8.929857 37 1 0 -1.029393 6.782491 10.473543 38 1 0 0.627845 5.774154 11.981070 39 1 0 3.196194 4.978064 8.629727 40 1 0 1.515447 5.970735 7.114765 41 1 0 1.951437 8.684233 2.393323 42 1 0 0.431273 10.855430 -0.970368 43 1 0 -1.589768 11.505397 0.396431 44 1 0 -0.927565 11.083410 4.835933 45 1 0 -0.244857 10.103709 6.143587 46 1 0 -0.484616 6.500666 3.612812 47 1 0 -2.257971 6.510804 3.626778 48 1 0 -1.379436 7.427104 2.395652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915292 0.000000 3 F 8.714547 5.416653 0.000000 4 O 4.650886 4.233845 4.797932 0.000000 5 N 5.483474 3.880089 5.598277 2.842950 0.000000 6 N 5.969312 5.183296 6.208545 3.088745 1.352430 7 N 7.667962 5.337171 5.651307 4.490667 2.188501 8 N 2.551554 5.244401 7.419331 2.768582 4.367270 9 N 9.343237 12.662342 13.173818 9.012378 10.130024 10 C 7.249040 5.850303 6.188153 4.062642 2.083883 11 C 6.637532 4.030445 5.243583 3.803642 1.343937 12 C 4.122243 2.997462 5.824037 2.421309 1.448482 13 C 4.046789 2.870082 4.881448 1.406651 2.498653 14 C 2.846127 2.993513 5.875349 2.438515 3.848061 15 C 3.693659 3.803846 5.596676 2.959133 5.055967 16 C 1.735235 4.216701 7.166467 2.940250 4.273927 17 C 1.718707 6.330375 9.533505 4.991224 5.950762 18 C 2.540509 6.336741 8.793376 4.088712 5.348611 19 C 8.188691 11.552429 12.278167 7.984652 9.138786 20 C 3.985370 7.619006 9.496095 4.762789 6.045130 21 C 4.700626 8.698505 10.845664 6.079272 7.030499 22 C 6.073225 9.921610 11.645004 6.964066 7.931516 23 C 6.759225 10.191158 11.232949 6.768047 7.972764 24 C 6.291761 9.292422 9.936411 5.616131 7.118266 25 C 4.977465 7.977186 8.996543 4.481849 6.104982 26 C 5.273344 2.370453 3.620309 2.359351 3.016991 27 C 6.427671 3.618994 2.345889 2.652616 3.658942 28 C 7.589893 4.070980 1.345675 4.035478 4.672208 29 C 7.834478 3.614308 2.349402 4.946571 5.145237 30 C 6.922117 2.344043 3.605360 4.795673 4.708183 31 C 5.609084 1.357338 4.059491 3.682215 3.679644 32 H 8.033610 6.924651 6.839143 4.788614 3.125896 33 H 6.824428 3.432129 5.035226 4.291597 2.133771 34 H 4.128237 4.773950 5.744533 0.976814 3.222779 35 H 2.846046 2.275885 6.220027 3.354558 4.118301 36 H 2.454171 7.243563 10.612016 6.054278 6.879894 37 H 4.424348 8.703478 11.368382 6.578995 7.283036 38 H 6.770373 10.779408 12.690687 7.983704 8.777378 39 H 7.115446 9.735494 9.780356 5.802894 7.442719 40 H 4.918836 7.364993 7.991709 3.635890 5.612045 41 H 6.570648 4.507576 2.585024 2.258919 3.775538 42 H 8.866014 4.503459 2.589716 5.989371 6.112670 43 H 7.357567 2.554452 4.505771 5.762151 5.435353 44 H 4.193826 2.294822 6.137340 3.358759 2.074238 45 H 3.540032 3.821668 6.767168 2.725493 2.042354 46 H 4.191149 4.641385 5.469453 2.620423 5.176556 47 H 3.427551 4.388717 6.572209 3.938710 5.960215 48 H 4.588315 3.472177 4.884397 3.365523 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.256859 0.000000 8 N 4.431504 6.418712 0.000000 9 N 9.132580 11.211243 7.628889 0.000000 10 C 1.317447 1.358377 5.722319 9.894199 0.000000 11 C 2.200964 1.318915 5.656896 11.295661 2.087057 12 C 2.437866 3.602639 3.363305 10.017651 3.475323 13 C 3.304339 4.414286 2.968289 10.003021 4.296059 14 C 4.612709 5.897522 2.477296 10.047055 5.730041 15 C 5.743392 6.933048 3.182803 10.377827 6.785539 16 C 4.719634 6.436060 1.300248 8.885987 5.988891 17 C 6.055354 8.063166 2.302594 7.750305 7.368210 18 C 5.248416 7.370528 1.381627 6.857781 6.549924 19 C 8.207604 10.345609 6.489256 1.157240 9.055278 20 C 5.619217 7.853556 2.467430 5.384247 6.836440 21 C 6.521916 8.770145 3.729350 4.826755 7.694498 22 C 7.235828 9.481131 4.874484 3.506097 8.298790 23 C 7.155916 9.360848 5.087245 2.591510 8.125112 24 C 6.340341 8.504615 4.254597 3.505298 7.312546 25 C 5.519458 7.711918 2.876332 4.827123 6.627130 26 C 4.034923 4.376770 4.428399 11.342194 4.666626 27 C 4.410690 4.483872 5.191227 11.522114 4.792534 28 C 5.493937 5.061369 6.537275 12.838212 5.641220 29 C 6.183630 5.521403 7.207068 13.919936 6.314601 30 C 5.922330 5.430615 6.682980 13.781000 6.219114 31 C 4.914902 4.877008 5.357038 12.556620 5.443232 32 H 2.098018 2.150616 6.342156 9.590420 1.080970 33 H 3.229907 2.145290 6.154261 12.244499 3.146148 34 H 3.232737 5.010796 1.929397 8.153743 4.367607 35 H 5.089960 6.134489 3.316593 10.937645 6.147114 36 H 6.929835 8.959238 3.344863 7.701771 8.227661 37 H 6.892513 9.094962 4.064899 5.630928 8.090189 38 H 8.063368 10.288378 5.830799 3.488072 9.093968 39 H 6.596973 8.647874 4.894962 3.486777 7.448013 40 H 5.114781 7.201759 2.532175 5.639932 6.200118 41 H 4.203836 4.547760 4.943295 10.725092 4.595505 42 H 7.129798 6.246327 8.279834 14.922642 7.139069 43 H 6.715011 6.100670 7.438039 14.686509 6.985679 44 H 3.263411 3.958943 4.076191 10.946973 4.120657 45 H 2.520078 4.181949 2.753263 9.190858 3.746290 46 H 5.639503 6.957079 3.009103 9.662169 6.664292 47 H 6.639413 7.922124 3.475519 10.555003 7.743978 48 H 6.095195 6.950661 4.189417 11.342970 6.996811 11 12 13 14 15 11 C 0.000000 12 C 2.526860 0.000000 13 C 3.385052 1.551681 0.000000 14 C 4.797480 2.544368 1.563027 0.000000 15 C 5.893147 3.918763 2.562390 1.535159 0.000000 16 C 5.460166 2.976987 2.526678 1.506839 2.481218 17 C 7.240498 4.811610 4.827023 3.916447 4.663341 18 C 6.680858 4.391513 4.276857 3.673362 4.351737 19 C 10.343093 8.948019 8.925969 8.921961 9.281853 20 C 7.381557 5.361831 5.286888 4.937971 5.491263 21 C 8.360760 6.395689 6.524114 6.143529 6.776600 22 C 9.230605 7.469419 7.588531 7.341057 7.894786 23 C 9.227822 7.657858 7.623080 7.540294 7.946211 24 C 8.349769 6.820271 6.598457 6.601393 6.889827 25 C 7.383785 5.629112 5.346935 5.241565 5.578578 26 C 3.309244 2.515251 1.525309 2.536939 2.998282 27 C 3.725333 3.582652 2.535902 3.621116 3.663884 28 C 4.385684 4.717671 3.805694 4.763970 4.653765 29 C 4.694185 5.075130 4.347874 5.118531 5.093559 30 C 4.365174 4.385406 3.843953 4.416919 4.635554 31 C 3.675564 3.103383 2.557093 3.122189 3.615538 32 H 3.130554 4.461878 5.222150 6.633530 7.636158 33 H 1.080403 2.862487 3.588808 4.874184 5.916128 34 H 4.377543 2.658343 1.930970 2.489202 3.087367 35 H 4.914395 2.738059 2.163488 1.091917 2.153852 36 H 8.165421 5.773455 5.886743 4.952205 5.659364 37 H 8.604903 6.548132 6.812397 6.305240 7.047871 38 H 10.064246 8.327922 8.547822 8.270023 8.871796 39 H 8.596281 7.276261 6.940365 7.078159 7.233832 40 H 6.840243 5.146549 4.634751 4.620298 4.808657 41 H 4.013359 3.828311 2.732609 3.865385 3.818277 42 H 5.524504 6.121968 5.430652 6.168574 6.056674 43 H 5.010939 5.061817 4.689394 5.088276 5.346148 44 H 2.726301 1.089830 2.184716 2.816130 4.227388 45 H 3.299551 1.089357 2.176775 2.734978 4.181310 46 H 6.068264 4.221079 2.782481 2.168829 1.091234 47 H 6.846060 4.711275 3.512232 2.171852 1.091960 48 H 5.881112 4.244795 2.834456 2.176236 1.091197 16 17 18 19 20 16 C 0.000000 17 C 2.431626 0.000000 18 C 2.228460 1.363567 0.000000 19 C 7.738419 6.606259 5.700557 0.000000 20 C 3.598250 2.533306 1.473628 4.227010 0.000000 21 C 4.717564 3.027715 2.500969 3.716894 1.398889 22 C 5.973127 4.402737 3.771892 2.452103 2.419002 23 C 6.320597 5.196936 4.266294 1.434272 2.792738 24 C 5.542269 4.933357 3.763124 2.452713 2.418717 25 C 4.160767 3.753607 2.487010 3.718233 1.398041 26 C 3.869602 6.255219 5.763697 10.293675 6.769941 27 C 4.877777 7.245039 6.564912 10.538308 7.382300 28 C 6.127395 8.532079 7.913519 11.874628 8.759735 29 C 6.575974 8.989431 8.555751 12.916981 9.552313 30 C 5.869713 8.218225 7.963525 12.727473 9.094606 31 C 4.530765 6.860782 6.612152 11.482755 7.765473 32 H 6.773027 7.966941 7.060828 8.845823 7.135684 33 H 5.741271 7.655372 7.230069 11.262176 8.080108 34 H 2.448969 4.199081 3.184038 7.098572 3.787345 35 H 2.120203 4.265880 4.331497 9.799009 5.702835 36 H 3.489716 1.079242 2.204702 6.597022 2.932342 37 H 4.820031 2.742666 2.723650 4.582002 2.157925 38 H 6.859192 5.067179 4.644571 2.672097 3.401616 39 H 6.184472 5.870453 4.631920 2.673244 3.401300 40 H 3.783761 4.021443 2.686317 4.591145 2.147601 41 H 4.900567 7.148299 6.294714 9.784348 6.925961 42 H 7.639257 10.054695 9.631373 13.935365 10.622277 43 H 6.510083 8.773562 8.659193 13.614855 9.865130 44 H 3.392438 5.168000 5.015005 9.861400 6.125977 45 H 2.567015 3.956887 3.546590 8.107350 4.478596 46 H 2.769353 4.791637 4.200756 8.603397 5.106130 47 H 2.684444 4.461150 4.391339 9.449702 5.588277 48 H 3.436430 5.696845 5.408070 10.262712 6.539557 21 22 23 24 25 21 C 0.000000 22 C 1.383639 0.000000 23 C 2.405799 1.397987 0.000000 24 C 2.783445 2.421000 1.397228 0.000000 25 C 2.409539 2.784046 2.406248 1.384576 0.000000 26 C 8.034289 9.074002 9.030171 7.929358 6.721962 27 C 8.706770 9.614681 9.372805 8.158650 7.075223 28 C 10.086859 10.996265 10.732210 9.497305 8.436733 29 C 10.841698 11.849992 11.712319 10.532979 9.392008 30 C 10.317521 11.424493 11.448741 10.364374 9.136027 31 C 8.963559 10.093131 10.176538 9.143213 7.884398 32 H 7.902408 8.338005 8.059660 7.301996 6.809139 33 H 9.086489 10.041511 10.096367 9.201396 8.154912 34 H 5.111087 6.000744 5.843618 4.730286 3.543911 35 H 6.796291 8.065017 8.394408 7.543576 6.171187 36 H 2.929452 4.246358 5.260174 5.270208 4.274245 37 H 1.083950 2.132016 3.383591 3.867179 3.396294 38 H 2.145268 1.083649 2.154349 3.402379 3.867668 39 H 3.867175 3.402528 2.153626 1.083738 2.146062 40 H 3.390134 3.866864 3.388601 2.140973 1.082837 41 H 8.269480 9.063208 8.689672 7.422548 6.439913 42 H 11.918526 12.916157 12.750238 11.550550 10.430935 43 H 11.040532 12.199552 12.307515 11.270001 10.009243 44 H 7.080530 8.232165 8.542395 7.772992 6.544728 45 H 5.410108 6.503658 6.798696 6.085740 4.903739 46 H 6.458772 7.449134 7.330741 6.177953 4.945879 47 H 6.781926 7.941308 8.098519 7.137482 5.823217 48 H 7.838861 8.944792 8.949080 7.842713 6.558937 26 27 28 29 30 26 C 0.000000 27 C 1.392489 0.000000 28 C 2.402354 1.383665 0.000000 29 C 2.822657 2.427058 1.382958 0.000000 30 C 2.441576 2.784412 2.377651 1.389113 0.000000 31 C 1.392654 2.374841 2.713846 2.389403 1.382135 32 H 5.637677 5.627559 6.450597 7.213121 7.221812 33 H 3.151181 3.659258 4.063532 4.064030 3.601922 34 H 3.200984 3.617044 4.999565 5.880750 5.636813 35 H 2.761604 4.036833 4.988726 5.045399 4.093147 36 H 7.309802 8.320680 9.602415 10.029675 9.214649 37 H 8.333100 9.145921 10.511553 11.152321 10.504022 38 H 10.049387 10.635785 12.019037 12.842626 12.370608 39 H 8.153851 8.199383 9.485847 10.614245 10.586909 40 H 5.907876 6.144504 7.484190 8.489417 8.325990 41 H 2.145579 1.081270 2.144055 3.400214 3.865559 42 H 3.905484 3.401220 2.143721 1.083090 2.163325 43 H 3.407037 3.867151 3.375796 2.163689 1.083353 44 H 2.736058 3.982635 4.913981 4.968687 4.034358 45 H 3.460634 4.488855 5.707881 6.127790 5.421269 46 H 3.318569 3.648938 4.728469 5.434112 5.217593 47 H 4.008650 4.725826 5.636316 5.959664 5.407429 48 H 2.672662 3.196576 3.929964 4.239050 3.852467 31 32 33 34 35 31 C 0.000000 32 H 6.482029 0.000000 33 H 3.108761 4.160479 0.000000 34 H 4.435432 4.998349 4.957463 0.000000 35 H 2.826494 7.124920 4.787700 3.489678 0.000000 36 H 7.860002 8.777069 8.585620 5.239397 5.210271 37 H 9.128392 8.365283 9.264806 5.639068 6.804903 38 H 11.023932 9.090580 10.878603 7.023022 8.931169 39 H 9.441275 7.347695 9.473250 5.014980 8.082924 40 H 7.132736 6.449769 7.572556 2.760473 5.633364 41 H 3.363408 5.287852 4.216444 3.181525 4.520994 42 H 3.383894 7.993869 4.828562 6.933393 6.051819 43 H 2.132339 8.008746 4.108838 6.554916 4.561420 44 H 2.795517 5.157491 2.688046 3.642372 2.564619 45 H 4.096829 4.596131 3.789178 2.556167 3.024651 46 H 4.241669 7.408225 6.244353 2.663961 3.060143 47 H 4.430300 8.590984 6.838684 3.892818 2.516035 48 H 3.070712 7.891300 5.743402 3.763793 2.474037 36 37 38 39 40 36 H 0.000000 37 H 2.317811 0.000000 38 H 4.709351 2.456791 0.000000 39 H 6.281608 4.950879 4.296705 0.000000 40 H 4.743107 4.291451 4.950495 2.470914 0.000000 41 H 8.224277 8.819974 10.106698 7.360560 5.463074 42 H 11.090895 12.234602 13.913941 11.590946 9.508157 43 H 9.721037 11.143072 13.113688 11.545504 9.241800 44 H 6.064620 7.091609 9.036619 8.286948 6.107440 45 H 4.866165 5.513121 7.320032 6.655371 4.596013 46 H 5.798769 6.888094 8.473083 6.405943 4.067524 47 H 5.347381 6.961423 8.869317 7.558221 5.166857 48 H 6.689395 8.111127 9.931851 8.111589 5.724630 41 42 43 44 45 41 H 0.000000 42 H 4.282453 0.000000 43 H 4.948401 2.524916 0.000000 44 H 4.473371 5.967541 4.508411 0.000000 45 H 4.571991 7.185443 6.066574 1.770837 0.000000 46 H 3.491343 6.388142 6.050934 4.763798 4.409561 47 H 4.895337 6.873249 5.985616 4.913325 4.826585 48 H 3.560210 5.134411 4.546823 4.419020 4.743259 46 47 48 46 H 0.000000 47 H 1.773439 0.000000 48 H 1.772137 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301378 0.0724945 0.0654558 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.6161800781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.007491 0.001696 -0.001752 Rot= 1.000000 -0.000038 -0.000063 0.000179 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 4.66D-15 for 710. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2411 2233. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553732 A.U. after 9 cycles NFock= 9 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 0.000089693 0.000095445 0.000090602 2 9 -0.000010488 0.000030038 -0.000005684 3 9 -0.000037052 0.000015654 0.000026811 4 8 -0.000028135 0.000017439 0.000017414 5 7 -0.000003903 -0.000134833 -0.000023748 6 7 -0.000005118 0.000073920 -0.000103104 7 7 -0.000038414 -0.000046356 0.000034867 8 7 0.000117857 -0.000004026 0.000007574 9 7 -0.000011484 0.000038105 0.000128720 10 6 0.000154585 0.000011598 0.000078440 11 6 -0.000032140 0.000099827 -0.000025770 12 6 -0.000028638 0.000142199 0.000053714 13 6 0.000113244 -0.000091753 0.000084236 14 6 -0.000062917 -0.000051413 0.000003152 15 6 0.000010235 0.000002402 -0.000026036 16 6 -0.000146646 -0.000057019 -0.000033852 17 6 -0.000042826 -0.000103987 0.000027478 18 6 -0.000047622 0.000103023 -0.000023222 19 6 0.000023521 -0.000077643 -0.000284816 20 6 -0.000047957 0.000025045 0.000008706 21 6 -0.000025479 -0.000004145 0.000114182 22 6 -0.000107821 0.000053488 0.000024656 23 6 -0.000011990 0.000037043 0.000105791 24 6 0.000047564 -0.000006258 -0.000076105 25 6 0.000111501 -0.000050077 -0.000023481 26 6 0.000047996 0.000039914 0.000004584 27 6 -0.000017832 0.000005753 0.000009424 28 6 0.000082477 -0.000036885 -0.000085833 29 6 -0.000050681 0.000031795 0.000052987 30 6 -0.000010687 0.000012078 -0.000004211 31 6 0.000013988 -0.000042605 -0.000078560 32 1 0.000008993 -0.000004041 0.000011012 33 1 -0.000004026 -0.000032760 0.000007498 34 1 -0.000043062 0.000014435 -0.000069909 35 1 0.000015264 -0.000071127 0.000008428 36 1 -0.000014719 -0.000018405 0.000004177 37 1 0.000008456 -0.000012299 0.000011154 38 1 -0.000028989 0.000010335 0.000007247 39 1 0.000014238 -0.000004916 -0.000028577 40 1 0.000016433 -0.000010745 0.000005049 41 1 -0.000009484 -0.000004336 0.000006877 42 1 0.000004360 -0.000000105 -0.000008853 43 1 0.000003884 0.000000284 -0.000001953 44 1 0.000002273 -0.000052053 0.000027895 45 1 -0.000040487 0.000020868 -0.000030910 46 1 -0.000000794 0.000006456 0.000008322 47 1 0.000025189 0.000027442 -0.000004821 48 1 -0.000002359 0.000003201 -0.000031554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284816 RMS 0.000057320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251975 RMS 0.000037765 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= -1.11D-05 DEPred=-1.19D-05 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 3.1031D-01 9.4252D-02 Trust test= 9.27D-01 RLast= 3.14D-02 DXMaxT set to 1.85D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00255 0.00302 0.00506 0.00753 0.00840 Eigenvalues --- 0.01087 0.01115 0.01283 0.01495 0.01602 Eigenvalues --- 0.01659 0.01783 0.01811 0.01985 0.02046 Eigenvalues --- 0.02125 0.02130 0.02177 0.02183 0.02211 Eigenvalues --- 0.02213 0.02214 0.02227 0.02238 0.02242 Eigenvalues --- 0.02245 0.02262 0.02263 0.02273 0.02282 Eigenvalues --- 0.02297 0.02302 0.02388 0.02459 0.02497 Eigenvalues --- 0.02557 0.02850 0.03415 0.04427 0.04672 Eigenvalues --- 0.05095 0.05404 0.05490 0.05586 0.05611 Eigenvalues --- 0.05878 0.06869 0.08022 0.09576 0.12725 Eigenvalues --- 0.15694 0.15925 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16059 0.16314 0.17578 Eigenvalues --- 0.18602 0.18999 0.20777 0.21967 0.22015 Eigenvalues --- 0.22368 0.22876 0.23028 0.23547 0.23661 Eigenvalues --- 0.23783 0.24095 0.24557 0.24902 0.24992 Eigenvalues --- 0.24999 0.24999 0.25143 0.25169 0.25267 Eigenvalues --- 0.26409 0.27742 0.28972 0.29461 0.29960 Eigenvalues --- 0.30616 0.31940 0.32998 0.34563 0.34644 Eigenvalues --- 0.34697 0.34713 0.34936 0.35012 0.35311 Eigenvalues --- 0.35466 0.35531 0.35535 0.35577 0.35619 Eigenvalues --- 0.35649 0.35830 0.35921 0.36029 0.36127 Eigenvalues --- 0.38291 0.39610 0.40366 0.42172 0.42792 Eigenvalues --- 0.43410 0.43459 0.43989 0.46064 0.46685 Eigenvalues --- 0.46946 0.47082 0.47205 0.47296 0.47437 Eigenvalues --- 0.48209 0.48537 0.48609 0.50418 0.52209 Eigenvalues --- 0.52556 0.53246 0.54063 0.55972 0.60034 Eigenvalues --- 0.63935 0.65023 1.29899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.92186355D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21835 -0.24954 0.15836 -0.03754 -0.02845 RFO-DIIS coefs: -0.05712 -0.00407 Iteration 1 RMS(Cart)= 0.00434629 RMS(Int)= 0.00000703 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27912 0.00001 -0.00021 0.00002 -0.00019 3.27893 R2 3.24789 -0.00002 0.00001 0.00003 0.00005 3.24793 R3 2.56500 0.00001 -0.00002 0.00015 0.00013 2.56512 R4 2.54296 -0.00005 0.00010 -0.00032 -0.00021 2.54274 R5 2.65818 -0.00009 0.00007 -0.00047 -0.00040 2.65779 R6 1.84591 -0.00006 0.00018 -0.00025 -0.00007 1.84584 R7 2.55572 0.00002 -0.00007 0.00008 0.00001 2.55573 R8 2.53967 0.00003 -0.00004 0.00011 0.00007 2.53974 R9 2.73723 0.00005 0.00004 -0.00025 -0.00021 2.73702 R10 2.48961 0.00002 0.00002 0.00005 0.00007 2.48969 R11 2.56696 0.00001 -0.00003 -0.00005 -0.00008 2.56688 R12 2.49239 0.00005 0.00001 -0.00002 -0.00001 2.49237 R13 2.45711 0.00005 0.00010 -0.00000 0.00010 2.45721 R14 2.61090 0.00003 0.00000 -0.00002 -0.00002 2.61087 R15 2.18687 0.00006 -0.00001 -0.00003 -0.00004 2.18683 R16 2.04274 0.00001 -0.00001 0.00005 0.00004 2.04278 R17 2.04167 -0.00001 0.00000 0.00002 0.00003 2.04169 R18 2.93225 0.00008 -0.00006 0.00008 0.00002 2.93228 R19 2.05948 -0.00004 0.00005 -0.00004 0.00001 2.05949 R20 2.05859 -0.00003 -0.00000 0.00004 0.00003 2.05862 R21 2.95369 0.00009 0.00026 -0.00008 0.00018 2.95387 R22 2.88242 0.00010 -0.00014 0.00035 0.00021 2.88263 R23 2.90103 0.00000 0.00002 -0.00001 0.00001 2.90104 R24 2.84751 0.00007 0.00017 -0.00000 0.00017 2.84769 R25 2.06342 -0.00006 -0.00002 -0.00001 -0.00003 2.06340 R26 2.06213 -0.00000 0.00000 -0.00001 -0.00001 2.06213 R27 2.06351 -0.00004 0.00002 -0.00005 -0.00003 2.06347 R28 2.06206 0.00003 -0.00001 0.00007 0.00006 2.06212 R29 2.57677 -0.00001 -0.00003 0.00003 -0.00000 2.57676 R30 2.03947 0.00001 -0.00001 0.00003 0.00002 2.03949 R31 2.78475 -0.00001 0.00001 -0.00007 -0.00006 2.78470 R32 2.71038 -0.00007 0.00003 -0.00004 -0.00001 2.71037 R33 2.64352 0.00008 -0.00002 0.00005 0.00003 2.64355 R34 2.64191 0.00012 -0.00004 0.00010 0.00006 2.64197 R35 2.61470 -0.00007 0.00002 -0.00013 -0.00011 2.61459 R36 2.04837 -0.00001 -0.00000 0.00003 0.00003 2.04839 R37 2.64181 0.00013 -0.00005 0.00016 0.00011 2.64192 R38 2.04780 0.00001 -0.00001 0.00005 0.00004 2.04784 R39 2.64038 0.00005 -0.00002 0.00003 0.00001 2.64039 R40 2.61647 -0.00007 0.00003 -0.00012 -0.00009 2.61638 R41 2.04797 0.00002 -0.00001 0.00007 0.00005 2.04802 R42 2.04626 -0.00000 0.00000 0.00001 0.00001 2.04628 R43 2.63142 0.00001 -0.00004 -0.00000 -0.00004 2.63138 R44 2.63174 0.00005 0.00001 0.00007 0.00008 2.63182 R45 2.61475 0.00004 -0.00002 0.00013 0.00011 2.61485 R46 2.04330 -0.00000 0.00001 -0.00003 -0.00002 2.04329 R47 2.61341 0.00002 -0.00004 0.00003 -0.00000 2.61341 R48 2.62504 -0.00003 0.00004 -0.00003 0.00001 2.62506 R49 2.04674 0.00001 -0.00001 0.00001 -0.00000 2.04674 R50 2.61186 -0.00002 -0.00001 -0.00008 -0.00008 2.61178 R51 2.04724 -0.00000 0.00000 0.00001 0.00001 2.04725 A1 1.56205 0.00006 0.00011 0.00012 0.00023 1.56228 A2 1.86459 -0.00008 -0.00000 -0.00029 -0.00029 1.86430 A3 1.90984 -0.00006 0.00013 -0.00041 -0.00028 1.90956 A4 2.11129 0.00005 0.00019 0.00043 0.00062 2.11191 A5 2.26163 0.00000 -0.00030 0.00001 -0.00029 2.26134 A6 1.79085 0.00011 -0.00022 0.00073 0.00051 1.79136 A7 1.78769 0.00007 -0.00018 0.00061 0.00044 1.78813 A8 1.96095 -0.00003 0.00017 -0.00012 0.00005 1.96100 A9 2.00711 -0.00011 0.00024 -0.00082 -0.00059 2.00652 A10 2.12442 0.00005 -0.00014 0.00040 0.00026 2.12467 A11 2.15164 0.00006 -0.00010 0.00043 0.00033 2.15197 A12 1.92929 -0.00001 0.00003 -0.00011 -0.00008 1.92921 A13 2.14590 -0.00002 0.00007 -0.00010 -0.00003 2.14587 A14 2.20796 0.00003 -0.00010 0.00022 0.00012 2.20807 A15 1.96765 -0.00005 0.00017 -0.00029 -0.00012 1.96752 A16 1.89864 0.00003 -0.00031 0.00023 -0.00008 1.89856 A17 1.85551 0.00003 0.00006 0.00038 0.00044 1.85595 A18 1.92641 0.00001 -0.00001 -0.00026 -0.00027 1.92614 A19 1.91599 -0.00000 0.00001 0.00011 0.00012 1.91611 A20 1.89725 -0.00003 0.00008 -0.00015 -0.00007 1.89717 A21 1.91580 0.00001 0.00009 0.00012 0.00020 1.91600 A22 1.92487 -0.00004 0.00063 -0.00064 -0.00000 1.92487 A23 1.86913 -0.00000 -0.00039 0.00019 -0.00020 1.86893 A24 1.91198 0.00003 0.00008 0.00015 0.00023 1.91221 A25 1.91385 -0.00002 -0.00024 0.00006 -0.00018 1.91367 A26 1.92782 0.00001 -0.00017 0.00012 -0.00005 1.92777 A27 1.94766 -0.00007 0.00012 -0.00042 -0.00029 1.94737 A28 1.93332 -0.00002 0.00091 -0.00056 0.00035 1.93366 A29 1.88204 0.00005 -0.00039 0.00029 -0.00010 1.88195 A30 1.90766 0.00008 -0.00012 0.00016 0.00003 1.90769 A31 1.90197 -0.00001 -0.00023 0.00015 -0.00008 1.90188 A32 1.88992 -0.00003 -0.00032 0.00042 0.00010 1.89002 A33 1.92317 -0.00001 0.00001 -0.00029 -0.00028 1.92289 A34 1.92659 -0.00001 0.00001 0.00008 0.00009 1.92668 A35 1.93346 0.00001 0.00002 0.00014 0.00016 1.93362 A36 1.89622 0.00001 -0.00003 0.00006 0.00003 1.89625 A37 1.89515 0.00000 -0.00001 -0.00007 -0.00008 1.89506 A38 1.88831 -0.00000 0.00000 0.00009 0.00009 1.88840 A39 1.98322 -0.00003 -0.00015 -0.00002 -0.00017 1.98305 A40 2.14008 0.00009 0.00007 0.00056 0.00063 2.14071 A41 2.15947 -0.00005 0.00005 -0.00047 -0.00042 2.15905 A42 1.92846 -0.00006 -0.00000 -0.00025 -0.00025 1.92821 A43 2.10982 0.00003 -0.00005 0.00017 0.00011 2.10994 A44 2.24467 0.00003 0.00005 0.00011 0.00016 2.24483 A45 1.99002 0.00007 -0.00013 0.00026 0.00013 1.99016 A46 2.08640 -0.00004 0.00008 -0.00021 -0.00012 2.08628 A47 2.20669 -0.00003 0.00004 -0.00006 -0.00002 2.20667 A48 2.11268 -0.00001 -0.00003 0.00003 0.00000 2.11268 A49 2.09410 -0.00004 0.00006 -0.00014 -0.00008 2.09402 A50 2.07641 0.00005 -0.00003 0.00011 0.00008 2.07649 A51 2.10777 -0.00004 0.00002 -0.00009 -0.00007 2.10770 A52 2.09763 0.00003 -0.00002 0.00006 0.00005 2.09767 A53 2.07765 0.00000 -0.00001 0.00003 0.00002 2.07767 A54 2.08984 -0.00002 0.00001 0.00002 0.00003 2.08987 A55 2.09981 -0.00002 0.00001 -0.00001 -0.00001 2.09980 A56 2.09349 0.00004 -0.00001 -0.00000 -0.00002 2.09348 A57 2.09330 0.00002 -0.00000 0.00013 0.00013 2.09343 A58 2.09509 -0.00009 0.00004 -0.00016 -0.00012 2.09497 A59 2.09478 0.00007 -0.00003 0.00003 -0.00001 2.09478 A60 2.09027 -0.00005 0.00003 -0.00001 0.00001 2.09028 A61 2.09331 0.00005 -0.00002 -0.00000 -0.00002 2.09329 A62 2.09961 0.00000 -0.00001 0.00001 0.00001 2.09961 A63 2.10725 -0.00000 0.00000 -0.00005 -0.00005 2.10720 A64 2.08348 0.00002 0.00004 0.00002 0.00006 2.08353 A65 2.09244 -0.00002 -0.00004 0.00003 -0.00001 2.09243 A66 2.10564 -0.00001 -0.00011 0.00006 -0.00005 2.10559 A67 2.13523 0.00005 0.00006 0.00002 0.00008 2.13531 A68 2.04219 -0.00004 0.00005 -0.00007 -0.00003 2.04217 A69 2.09170 0.00002 -0.00004 0.00007 0.00003 2.09173 A70 2.09044 -0.00002 0.00002 -0.00020 -0.00019 2.09026 A71 2.10104 0.00000 0.00002 0.00013 0.00016 2.10120 A72 2.06850 0.00001 -0.00005 0.00013 0.00009 2.06858 A73 2.07443 0.00001 -0.00001 -0.00001 -0.00002 2.07441 A74 2.14026 -0.00002 0.00006 -0.00013 -0.00007 2.14019 A75 2.06162 0.00002 -0.00004 0.00010 0.00006 2.06168 A76 2.09903 -0.00001 0.00007 -0.00017 -0.00010 2.09893 A77 2.12253 -0.00000 -0.00003 0.00007 0.00005 2.12258 A78 2.07924 -0.00001 0.00002 -0.00004 -0.00002 2.07921 A79 2.12278 -0.00000 -0.00002 0.00009 0.00006 2.12284 A80 2.08117 0.00001 0.00001 -0.00005 -0.00004 2.08113 A81 2.07825 0.00001 0.00001 0.00002 0.00003 2.07828 A82 2.05358 -0.00005 0.00003 -0.00010 -0.00007 2.05351 A83 2.15135 0.00003 -0.00004 0.00007 0.00003 2.15139 A84 3.14387 -0.00025 0.00201 -0.01158 -0.00957 3.13430 A85 3.14356 -0.00008 0.00013 -0.00318 -0.00305 3.14050 D1 0.00142 -0.00006 0.00063 -0.00221 -0.00157 -0.00015 D2 3.11303 -0.00003 -0.00061 0.00037 -0.00025 3.11278 D3 0.00562 0.00007 -0.00045 0.00213 0.00168 0.00730 D4 -3.11482 0.00002 -0.00023 0.00108 0.00085 -3.11397 D5 1.25701 0.00003 0.00189 -0.00013 0.00175 1.25876 D6 -0.85120 0.00001 0.00133 0.00002 0.00134 -0.84986 D7 -2.94964 0.00002 0.00141 0.00012 0.00153 -2.94811 D8 0.00165 -0.00000 -0.00016 -0.00017 -0.00033 0.00132 D9 3.11491 0.00001 0.00043 0.00080 0.00123 3.11614 D10 -0.00246 0.00000 0.00006 0.00023 0.00029 -0.00217 D11 -3.13501 -0.00000 0.00005 -0.00059 -0.00054 -3.13555 D12 -3.11254 -0.00001 -0.00061 -0.00086 -0.00146 -3.11400 D13 0.03809 -0.00002 -0.00062 -0.00168 -0.00230 0.03580 D14 -1.56946 0.00001 0.00040 0.00047 0.00087 -1.56859 D15 2.57097 0.00001 0.00052 0.00083 0.00135 2.57232 D16 0.53064 0.00001 0.00055 0.00069 0.00124 0.53188 D17 1.53747 0.00003 0.00114 0.00165 0.00279 1.54026 D18 -0.60529 0.00002 0.00126 0.00200 0.00327 -0.60202 D19 -2.64562 0.00002 0.00129 0.00186 0.00315 -2.64246 D20 -0.00036 0.00000 0.00021 0.00006 0.00028 -0.00008 D21 3.13420 -0.00000 0.00005 -0.00001 0.00004 3.13424 D22 -0.00105 -0.00000 -0.00018 0.00006 -0.00011 -0.00117 D23 -3.13549 0.00000 -0.00001 0.00014 0.00013 -3.13536 D24 0.00207 -0.00000 0.00006 -0.00017 -0.00011 0.00196 D25 3.13422 0.00000 0.00008 0.00068 0.00076 3.13498 D26 -0.00805 0.00004 -0.00064 0.00164 0.00101 -0.00705 D27 -3.11928 0.00000 0.00063 -0.00098 -0.00036 -3.11963 D28 0.01268 0.00001 0.00028 0.00006 0.00034 0.01302 D29 -3.14089 -0.00001 0.00029 -0.00062 -0.00033 -3.14122 D30 0.91790 0.00000 0.00028 0.00190 0.00218 0.92008 D31 3.03388 -0.00002 0.00116 0.00128 0.00245 3.03632 D32 -1.13092 0.00001 0.00085 0.00157 0.00241 -1.12850 D33 3.04505 0.00002 -0.00002 0.00181 0.00180 3.04685 D34 -1.12216 0.00000 0.00087 0.00119 0.00207 -1.12009 D35 0.99623 0.00003 0.00055 0.00148 0.00203 0.99826 D36 -1.14711 -0.00000 0.00008 0.00154 0.00162 -1.14549 D37 0.96887 -0.00003 0.00097 0.00092 0.00189 0.97076 D38 3.08726 0.00000 0.00065 0.00120 0.00185 3.08911 D39 -1.05319 -0.00001 0.00114 0.00006 0.00121 -1.05198 D40 1.07656 0.00003 0.00171 -0.00042 0.00129 1.07785 D41 -3.14144 0.00002 0.00161 -0.00006 0.00155 -3.13989 D42 3.11950 -0.00002 0.00058 0.00023 0.00081 3.12032 D43 -1.03394 0.00002 0.00115 -0.00025 0.00089 -1.03304 D44 1.03125 0.00001 0.00105 0.00011 0.00115 1.03241 D45 1.00956 -0.00003 0.00095 -0.00002 0.00092 1.01048 D46 3.13930 0.00001 0.00151 -0.00050 0.00100 3.14031 D47 -1.07869 0.00000 0.00141 -0.00014 0.00127 -1.07743 D48 -0.01182 -0.00001 0.00292 -0.00080 0.00212 -0.00970 D49 -3.13640 -0.00002 0.00340 -0.00139 0.00200 -3.13439 D50 2.06598 -0.00000 0.00266 -0.00052 0.00214 2.06812 D51 -1.05860 -0.00001 0.00314 -0.00111 0.00203 -1.05657 D52 -2.10837 0.00003 0.00249 -0.00022 0.00227 -2.10610 D53 1.05024 0.00002 0.00297 -0.00081 0.00216 1.05240 D54 1.00178 -0.00000 0.00043 -0.00061 -0.00018 1.00160 D55 3.09622 -0.00001 0.00041 -0.00068 -0.00027 3.09596 D56 -1.09575 -0.00001 0.00043 -0.00043 0.00000 -1.09574 D57 -1.14269 0.00001 -0.00072 0.00027 -0.00044 -1.14313 D58 0.95176 0.00001 -0.00074 0.00021 -0.00053 0.95123 D59 3.04297 0.00001 -0.00072 0.00046 -0.00026 3.04271 D60 3.07822 0.00000 -0.00013 -0.00041 -0.00054 3.07768 D61 -1.11052 0.00000 -0.00015 -0.00048 -0.00063 -1.11115 D62 0.98069 0.00000 -0.00013 -0.00022 -0.00035 0.98034 D63 2.39154 -0.00000 -0.00101 -0.00349 -0.00450 2.38704 D64 -0.78309 0.00004 -0.00239 -0.00064 -0.00303 -0.78612 D65 -1.73866 -0.00005 -0.00034 -0.00428 -0.00462 -1.74327 D66 1.36990 -0.00001 -0.00171 -0.00144 -0.00315 1.36675 D67 0.33114 -0.00003 -0.00087 -0.00377 -0.00464 0.32650 D68 -2.84348 0.00001 -0.00225 -0.00092 -0.00317 -2.84666 D69 -0.01135 -0.00006 0.00020 -0.00171 -0.00151 -0.01286 D70 -3.13999 -0.00004 0.00020 -0.00098 -0.00078 -3.14077 D71 3.10701 -0.00001 -0.00004 -0.00055 -0.00060 3.10642 D72 -0.02163 0.00001 -0.00005 0.00018 0.00013 -0.02150 D73 2.84289 0.00002 0.00002 0.00097 0.00099 2.84388 D74 -0.30078 0.00002 0.00002 0.00091 0.00093 -0.29985 D75 -0.31230 -0.00000 0.00003 0.00020 0.00023 -0.31207 D76 2.82722 -0.00000 0.00003 0.00014 0.00017 2.82738 D77 3.12887 -0.00000 0.00006 -0.00015 -0.00009 3.12877 D78 -0.03080 0.00000 0.00004 -0.00015 -0.00011 -0.03092 D79 -0.01067 -0.00000 0.00006 -0.00009 -0.00003 -0.01070 D80 3.11285 0.00000 0.00004 -0.00009 -0.00005 3.11279 D81 -3.13202 0.00000 -0.00005 0.00013 0.00008 -3.13194 D82 0.00209 -0.00000 -0.00007 0.00018 0.00011 0.00220 D83 0.00754 -0.00000 -0.00005 0.00007 0.00002 0.00756 D84 -3.14153 -0.00000 -0.00007 0.00012 0.00005 -3.14149 D85 0.00655 -0.00000 -0.00002 -0.00000 -0.00003 0.00652 D86 3.13895 0.00000 -0.00003 0.00009 0.00006 3.13901 D87 -3.11717 -0.00000 -0.00000 -0.00000 -0.00001 -3.11718 D88 0.01523 -0.00000 -0.00001 0.00009 0.00008 0.01531 D89 3.13896 0.00001 -0.00003 0.00029 0.00026 3.13923 D90 0.00081 0.00000 -0.00002 0.00012 0.00010 0.00092 D91 0.00653 0.00000 -0.00003 0.00020 0.00017 0.00670 D92 -3.13162 -0.00000 -0.00002 0.00003 0.00001 -3.13161 D93 3.14115 -0.00001 0.00004 -0.00032 -0.00028 3.14086 D94 0.00263 -0.00000 0.00003 -0.00024 -0.00021 0.00242 D95 -0.00389 -0.00000 0.00003 -0.00015 -0.00012 -0.00401 D96 3.14078 0.00000 0.00002 -0.00007 -0.00005 3.14073 D97 -0.00035 0.00000 0.00001 0.00005 0.00006 -0.00029 D98 -3.13442 0.00000 0.00003 -0.00000 0.00003 -3.13439 D99 3.13815 -0.00000 0.00001 -0.00002 -0.00001 3.13814 D100 0.00408 -0.00000 0.00004 -0.00008 -0.00004 0.00404 D101 -3.12575 -0.00000 0.00011 -0.00033 -0.00022 -3.12597 D102 0.01471 -0.00000 0.00027 -0.00052 -0.00024 0.01447 D103 -0.00030 0.00001 -0.00034 0.00024 -0.00011 -0.00040 D104 3.14017 0.00001 -0.00018 0.00004 -0.00014 3.14003 D105 -0.01326 0.00002 0.00028 0.00018 0.00047 -0.01279 D106 3.12567 -0.00000 -0.00011 0.00021 0.00010 3.12577 D107 -3.13842 0.00001 0.00075 -0.00039 0.00036 -3.13806 D108 0.00051 -0.00001 0.00036 -0.00036 -0.00001 0.00050 D109 3.14134 -0.00000 0.00012 -0.00008 0.00004 3.14138 D110 -0.00008 0.00000 0.00011 0.00010 0.00021 0.00013 D111 0.00088 -0.00000 -0.00004 0.00011 0.00007 0.00095 D112 -3.14054 0.00000 -0.00006 0.00029 0.00024 -3.14030 D113 -3.14116 -0.00000 0.00012 -0.00014 -0.00001 -3.14117 D114 0.00006 0.00000 -0.00003 0.00009 0.00006 0.00012 D115 0.00026 -0.00001 0.00014 -0.00032 -0.00018 0.00008 D116 3.14147 -0.00000 -0.00001 -0.00009 -0.00010 3.14137 D117 -0.00006 0.00000 -0.00014 0.00020 0.00006 0.00000 D118 -3.14106 0.00000 -0.00025 0.00028 0.00002 -3.14103 D119 -3.14126 -0.00000 0.00002 -0.00004 -0.00002 -3.14128 D120 0.00092 -0.00000 -0.00010 0.00004 -0.00005 0.00087 D121 3.13863 -0.00001 -0.00050 0.00017 -0.00033 3.13830 D122 -0.00034 0.00001 -0.00012 0.00015 0.00003 -0.00031 D123 -0.00354 -0.00001 -0.00039 0.00009 -0.00030 -0.00384 D124 3.14068 0.00001 -0.00000 0.00007 0.00007 3.14074 Item Value Threshold Converged? Maximum Force 0.000252 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.019998 0.000006 NO RMS Displacement 0.004346 0.000004 NO Predicted change in Energy=-2.446255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977288 7.923110 6.670486 2 9 0 -1.993461 10.820598 2.824386 3 9 0 2.358762 9.382900 -0.061978 4 8 0 1.086043 8.421013 4.462679 5 7 0 1.126811 11.194531 5.090466 6 7 0 2.136181 10.918484 5.947236 7 7 0 2.713027 12.609076 4.568598 8 7 0 -0.490479 7.381983 6.490379 9 7 0 3.763071 4.257708 12.000809 10 6 0 3.059546 11.789801 5.595140 11 6 0 1.492433 12.201735 4.279218 12 6 0 -0.101902 10.428037 5.113418 13 6 0 -0.055028 9.191882 4.176682 14 6 0 -1.349280 8.337515 4.372438 15 6 0 -1.364894 7.115453 3.443431 16 6 0 -1.475794 7.878098 5.802044 17 6 0 -2.193643 7.226293 8.032243 18 6 0 -0.873613 7.012687 7.765405 19 6 0 2.984505 4.723164 11.282238 20 6 0 0.121782 6.430969 8.683166 21 6 0 -0.114619 6.372091 10.060693 22 6 0 0.817579 5.810956 10.915343 23 6 0 2.013830 5.303172 10.399911 24 6 0 2.265153 5.364282 9.026826 25 6 0 1.323888 5.924574 8.180063 26 6 0 0.066306 9.651189 2.727122 27 6 0 1.174429 9.298377 1.961254 28 6 0 1.276561 9.739501 0.653713 29 6 0 0.312325 10.530627 0.056274 30 6 0 -0.798329 10.890203 0.809139 31 6 0 -0.897753 10.448302 2.114902 32 1 0 4.014229 11.841662 6.099552 33 1 0 0.845942 12.602544 3.511949 34 1 0 0.923761 7.983594 5.320830 35 1 0 -2.206955 8.971718 4.139133 36 1 0 -2.744304 6.999097 8.932207 37 1 0 -1.028128 6.782981 10.474999 38 1 0 0.627932 5.771330 11.981553 39 1 0 3.193300 4.970952 8.628852 40 1 0 1.513700 5.966902 7.114827 41 1 0 1.950824 8.681814 2.392746 42 1 0 0.431401 10.854558 -0.970358 43 1 0 -1.587868 11.507551 0.397824 44 1 0 -0.928660 11.082109 4.837003 45 1 0 -0.242057 10.104511 6.144158 46 1 0 -0.480034 6.500508 3.615620 47 1 0 -2.253410 6.508274 3.628389 48 1 0 -1.375183 7.424591 2.396957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914859 0.000000 3 F 8.713810 5.416633 0.000000 4 O 4.651126 4.233835 4.797662 0.000000 5 N 5.481085 3.874408 5.598874 2.843973 0.000000 6 N 5.970169 5.178389 6.206304 3.089346 1.352437 7 N 7.665239 5.328410 5.654728 4.494237 2.188461 8 N 2.551367 5.246193 7.419922 2.770663 4.371603 9 N 9.342375 12.665541 13.181446 9.017927 10.140130 10 C 7.249209 5.843741 6.187670 4.065208 2.084348 11 C 6.633491 4.021882 5.248080 3.806924 1.343972 12 C 4.119098 2.995291 5.825109 2.421326 1.448370 13 C 4.045793 2.870356 4.881507 1.406441 2.498470 14 C 2.846606 2.996187 5.874219 2.438424 3.848264 15 C 3.696757 3.808729 5.594177 2.958115 5.055709 16 C 1.735137 4.218144 7.166241 2.941371 4.275351 17 C 1.718731 6.330946 9.533717 4.992542 5.952006 18 C 2.540308 6.337816 8.793980 4.090432 5.352086 19 C 8.188461 11.553965 12.279900 7.986528 9.147003 20 C 3.985172 7.620262 9.497132 4.764722 6.050545 21 C 4.700430 8.699621 10.846708 6.080907 7.035641 22 C 6.072975 9.922804 11.646271 6.965726 7.937739 23 C 6.758990 10.192593 11.234513 6.769966 7.980296 24 C 6.291513 9.293947 9.938029 5.618305 7.126189 25 C 4.977257 7.978667 8.997902 4.484163 6.112029 26 C 5.272555 2.370573 3.620278 2.359100 3.015289 27 C 6.426895 3.619072 2.345902 2.652302 3.659185 28 C 7.589207 4.071073 1.345562 4.035211 4.671650 29 C 7.833805 3.614302 2.349290 4.946263 5.142688 30 C 6.921480 2.344015 3.605278 4.795426 4.704098 31 C 5.608423 1.357405 4.059406 3.682038 3.675554 32 H 8.035069 6.918209 6.837436 4.791082 3.126374 33 H 6.818397 3.422029 5.042587 4.294966 2.133800 34 H 4.128367 4.773993 5.743859 0.976777 3.225588 35 H 2.846179 2.278706 6.218053 3.354369 4.118244 36 H 2.454275 7.243833 10.612218 6.055583 6.880856 37 H 4.424188 8.704372 11.369190 6.580338 7.286887 38 H 6.770170 10.780562 12.691961 7.985246 8.783341 39 H 7.115237 9.737180 9.782243 5.805209 7.451409 40 H 4.918655 7.366575 7.993104 3.638604 5.619237 41 H 6.569702 4.507560 2.585267 2.258426 3.777623 42 H 8.865384 4.503464 2.589527 5.989039 6.110054 43 H 7.356969 2.554333 4.505712 5.761906 5.430318 44 H 4.187817 2.291902 6.139582 3.358657 2.074088 45 H 3.537941 3.821136 6.767651 2.724956 2.042599 46 H 4.194315 4.645395 5.467328 2.618863 5.176000 47 H 3.432217 4.394330 6.569202 3.937837 5.960250 48 H 4.591112 3.478193 4.880951 3.364178 5.265682 6 7 8 9 10 6 N 0.000000 7 N 2.256434 0.000000 8 N 4.438602 6.424811 0.000000 9 N 9.146500 11.228789 7.630113 0.000000 10 C 1.317486 1.358336 5.730009 9.912617 0.000000 11 C 2.200779 1.318907 5.661377 11.308684 2.087386 12 C 2.438197 3.602441 3.365333 10.022332 3.475803 13 C 3.304151 4.415081 2.969604 10.007044 4.296718 14 C 4.614091 5.898055 2.477147 10.048533 5.731582 15 C 5.743658 6.933637 3.181122 10.377450 6.786387 16 C 4.723494 6.438149 1.300301 8.886936 5.992791 17 C 6.060272 8.065147 2.302683 7.748836 7.372996 18 C 5.255459 7.375848 1.381615 6.857653 6.557485 19 C 8.219726 10.360225 6.488971 1.157221 9.071167 20 C 5.628579 7.862138 2.467307 5.384126 6.847148 21 C 6.531181 8.778307 3.729382 4.824018 7.705068 22 C 7.246215 9.491487 4.874366 3.502391 8.311291 23 C 7.167497 9.373863 5.086989 2.591470 8.139760 24 C 6.352139 8.518417 4.254197 3.508966 7.327676 25 C 5.530323 7.723662 2.875934 4.829716 6.640423 26 C 4.032313 4.375529 4.429606 11.347114 4.664619 27 C 4.408828 4.486229 5.192057 11.528316 4.792284 28 C 5.490931 5.062036 6.538119 12.844819 5.639190 29 C 6.179022 5.517643 7.208063 13.925843 6.309657 30 C 5.917110 5.423806 6.684226 13.785857 6.212752 31 C 4.910460 4.871068 5.358450 12.560967 5.438005 32 H 2.098219 2.150784 6.350896 9.612714 1.080990 33 H 3.229767 2.145357 6.157217 12.255883 3.146471 34 H 3.236653 5.016214 1.931284 8.158801 4.373104 35 H 5.091362 6.133599 3.316912 10.939335 6.147974 36 H 6.934752 8.960771 3.344974 7.699186 8.232347 37 H 6.900425 9.100834 4.065102 5.626783 8.098786 38 H 8.073475 10.298267 5.830784 3.481454 9.106098 39 H 6.609214 8.663560 4.894524 3.493344 7.464449 40 H 5.125321 7.213885 2.531625 5.643921 6.213312 41 H 4.203742 4.553973 4.943696 10.731814 4.598279 42 H 7.124848 6.242129 8.280775 14.928819 7.133553 43 H 6.709062 6.091503 7.439342 14.690883 6.977837 44 H 3.263838 3.957973 4.076346 10.950110 4.120848 45 H 2.521377 4.181836 2.755675 9.193831 3.747293 46 H 5.639107 6.958333 3.006883 9.661547 6.665114 47 H 6.640446 7.922706 3.473080 10.552749 7.745331 48 H 6.094378 6.950422 4.188152 11.343050 6.996446 11 12 13 14 15 11 C 0.000000 12 C 2.526617 0.000000 13 C 3.385907 1.551693 0.000000 14 C 4.797523 2.544659 1.563122 0.000000 15 C 5.893481 3.918829 2.562218 1.535165 0.000000 16 C 5.461063 2.977244 2.527134 1.506932 2.481326 17 C 7.240675 4.811038 4.827273 3.916878 4.664366 18 C 6.684153 4.392402 4.277605 3.673371 4.351020 19 C 10.353627 8.951303 8.927325 8.921354 9.278320 20 C 7.387501 5.363738 5.287939 4.937744 5.489403 21 C 8.366171 6.397374 6.525056 6.143576 6.775244 22 C 9.237729 7.471628 7.589576 7.340871 7.892679 23 C 9.237148 7.660781 7.624357 7.539773 7.943094 24 C 8.359883 6.823440 6.599823 6.600574 6.886083 25 C 7.392411 5.631906 5.348249 5.240813 5.575251 26 C 3.308795 2.515192 1.525421 2.537063 2.998564 27 C 3.728749 3.583474 2.535947 3.620245 3.661989 28 C 4.387879 4.718390 3.805828 4.763352 4.652465 29 C 4.692389 5.075117 4.347982 5.118588 5.094046 30 C 4.359949 4.384680 3.844104 4.417790 4.637804 31 C 3.670393 3.102400 2.557286 3.123422 3.618161 32 H 3.130930 4.462435 5.222798 6.635450 7.637211 33 H 1.080417 2.862095 3.589740 4.873388 5.916135 34 H 4.381901 2.659005 1.930560 2.488257 3.084840 35 H 4.913055 2.738859 2.163486 1.091903 2.153785 36 H 8.165028 5.772614 5.886895 4.952671 5.660652 37 H 8.608357 6.549113 6.813114 6.305629 7.047474 38 H 10.070920 8.329998 8.548838 8.270025 8.870037 39 H 8.607932 7.279864 6.941881 7.077135 7.229427 40 H 6.849399 5.149518 4.636173 4.619216 4.804646 41 H 4.019794 3.829495 2.732406 3.863730 3.814631 42 H 5.522565 6.121981 5.430757 6.168614 6.057153 43 H 5.003536 5.060659 4.689530 5.089559 5.349389 44 H 2.725138 1.089837 2.184540 2.815234 4.226902 45 H 3.299212 1.089375 2.176887 2.736277 4.182004 46 H 6.069183 4.220411 2.781890 2.168630 1.091230 47 H 6.846198 4.711565 3.512159 2.171907 1.091942 48 H 5.881091 4.245125 2.834350 2.176378 1.091228 16 17 18 19 20 16 C 0.000000 17 C 2.431860 0.000000 18 C 2.228530 1.363564 0.000000 19 C 7.738243 6.606159 5.700448 0.000000 20 C 3.598235 2.533265 1.473598 4.226933 0.000000 21 C 4.717727 3.027641 2.500956 3.716948 1.398905 22 C 5.973145 4.402602 3.771790 2.452238 2.418918 23 C 6.320451 5.196833 4.266191 1.434267 2.792666 24 C 5.541947 4.933269 3.763014 2.452627 2.418670 25 C 4.160463 3.753577 2.486954 3.718134 1.398072 26 C 3.870022 6.255541 5.764498 10.295209 6.771067 27 C 4.877760 7.245298 6.565594 10.539909 7.383372 28 C 6.127446 8.532364 7.914223 11.876289 8.760822 29 C 6.576257 8.989693 8.556463 12.918570 9.553364 30 C 5.870335 8.218538 7.964323 12.729022 9.095695 31 C 4.531567 6.861166 6.613034 11.484301 7.766627 32 H 6.777810 7.973368 7.070012 8.865302 7.148552 33 H 5.740678 7.653509 7.231546 11.271001 8.084196 34 H 2.449604 4.200413 3.185775 7.100384 3.789342 35 H 2.120347 4.266496 4.331911 9.799256 5.703214 36 H 3.489940 1.079250 2.204789 6.597103 2.932446 37 H 4.820393 2.742627 2.723699 4.582107 2.157978 38 H 6.859335 5.067076 4.644514 2.672289 3.401569 39 H 6.184075 5.870405 4.631847 2.673097 3.401298 40 H 3.783272 4.021456 2.686295 4.591020 2.147669 41 H 4.900101 7.148362 6.295149 9.785830 6.926838 42 H 7.639511 10.054948 9.632060 13.936945 10.623300 43 H 6.510844 8.773853 8.659978 13.616350 9.866179 44 H 3.390627 5.164984 5.013858 9.863574 6.126132 45 H 2.568281 3.956980 3.547772 8.109837 4.480385 46 H 2.769429 4.792679 4.199755 8.598779 5.103630 47 H 2.684377 4.462404 4.390122 9.444775 5.585542 48 H 3.436627 5.697863 5.407538 10.259279 6.537936 21 22 23 24 25 21 C 0.000000 22 C 1.383580 0.000000 23 C 2.405816 1.398046 0.000000 24 C 2.783501 2.421051 1.397233 0.000000 25 C 2.409635 2.784064 2.406218 1.384527 0.000000 26 C 8.035327 9.075173 9.031599 7.930875 6.723372 27 C 8.707796 9.615880 9.374282 8.160214 7.076614 28 C 10.087919 10.997508 10.733729 9.498888 8.438119 29 C 10.842698 11.851159 11.713762 10.534489 9.393345 30 C 10.318529 11.425641 11.450155 10.365863 9.137385 31 C 8.964619 10.094310 10.177969 9.144721 7.885809 32 H 7.915443 8.353432 8.077533 7.320154 6.824836 33 H 9.089954 10.046726 10.103900 9.209803 8.161801 34 H 5.112874 6.002517 5.845508 4.732286 3.546107 35 H 6.797117 8.065683 8.394676 7.543401 6.170985 36 H 2.929481 4.246353 5.260243 5.270316 4.274401 37 H 1.083964 2.131987 3.383634 3.867248 3.396405 38 H 2.145227 1.083670 2.154409 3.402439 3.867708 39 H 3.867259 3.402602 2.153641 1.083766 2.146045 40 H 3.390240 3.866889 3.388575 2.140928 1.082843 41 H 8.270326 9.064256 8.691023 7.424005 6.441154 42 H 11.919510 12.917311 12.751665 11.552033 10.432232 43 H 11.041488 12.200639 12.308870 11.271433 10.010555 44 H 7.080528 8.232899 8.544021 7.774870 6.546005 45 H 5.411696 6.505509 6.800979 6.088157 4.906013 46 H 6.456701 7.446156 7.326634 6.173185 4.941657 47 H 6.779934 7.938320 8.094141 7.132269 5.818548 48 H 7.837705 8.942870 8.946121 7.839138 6.555864 26 27 28 29 30 26 C 0.000000 27 C 1.392468 0.000000 28 C 2.402403 1.383722 0.000000 29 C 2.822652 2.427059 1.382955 0.000000 30 C 2.441600 2.784431 2.377697 1.389120 0.000000 31 C 1.392699 2.374842 2.713874 2.389354 1.382092 32 H 5.635384 5.626568 6.447562 7.207226 7.214878 33 H 3.151869 3.664707 4.068409 4.064391 3.597349 34 H 3.200535 3.616385 4.998966 5.880203 5.636429 35 H 2.761009 4.035297 4.987237 5.044473 4.093125 36 H 7.310007 8.320898 9.602637 10.029799 9.214758 37 H 8.333906 9.146710 10.512385 11.153093 10.504804 38 H 10.050534 10.636969 12.020277 12.843785 12.371739 39 H 8.155558 8.201177 9.487665 10.615984 10.588605 40 H 5.909389 6.145985 7.485635 8.490822 8.327429 41 H 2.145438 1.081260 2.144194 3.400278 3.865571 42 H 3.905477 3.401197 2.143654 1.083089 2.163357 43 H 3.407052 3.867176 3.375860 2.163740 1.083360 44 H 2.736619 3.984296 4.915842 4.969863 4.034538 45 H 3.460740 4.489206 5.708276 6.127907 5.421179 46 H 3.318841 3.647224 4.727536 5.434946 5.219873 47 H 4.008900 4.723780 5.634734 5.960061 5.409874 48 H 2.672945 3.193968 3.928035 4.239569 3.855437 31 32 33 34 35 31 C 0.000000 32 H 6.476608 0.000000 33 H 3.103703 4.160850 0.000000 34 H 4.435163 5.004207 4.961129 0.000000 35 H 2.826981 7.126216 4.785022 3.489152 0.000000 36 H 7.860179 8.783629 8.582988 5.240799 5.210905 37 H 9.129227 8.376165 9.266256 5.640637 6.806129 38 H 11.025089 9.105706 10.883345 7.024732 8.932112 39 H 9.442967 7.367356 9.483353 5.016954 8.082479 40 H 7.134234 6.465001 7.580130 2.762879 5.632668 41 H 3.363342 5.289866 4.224393 3.180574 4.518965 42 H 3.383862 7.987155 4.828910 6.932813 6.050860 43 H 2.132282 8.000301 4.101245 6.554582 4.561920 44 H 2.795085 5.157819 2.686391 3.642300 2.564140 45 H 4.096710 4.597352 3.788460 2.556421 3.027238 46 H 4.244021 7.409200 6.245302 2.660437 3.059935 47 H 4.433088 8.592728 6.838104 3.890417 2.516262 48 H 3.074137 7.890848 5.743500 3.761205 2.473989 36 37 38 39 40 36 H 0.000000 37 H 2.317795 0.000000 38 H 4.709342 2.456762 0.000000 39 H 6.281762 4.950976 4.296781 0.000000 40 H 4.743300 4.291576 4.950541 2.470880 0.000000 41 H 8.224373 8.820574 10.107729 7.362287 5.464419 42 H 11.091008 12.235364 13.915093 11.592659 9.509509 43 H 9.721070 11.143802 13.114755 11.547144 9.243195 44 H 6.061209 7.090796 9.037254 8.289446 6.108924 45 H 4.866010 5.514222 7.321784 6.657989 4.598336 46 H 5.800138 6.887036 8.470426 6.400424 4.062531 47 H 5.349053 6.960808 8.866824 7.552129 5.161342 48 H 6.690667 8.110910 9.930268 8.107275 5.720909 41 42 43 44 45 41 H 0.000000 42 H 4.282514 0.000000 43 H 4.948418 2.525028 0.000000 44 H 4.475180 5.968834 4.507978 0.000000 45 H 4.572296 7.185572 6.066308 1.770812 0.000000 46 H 3.487491 6.389026 6.054089 4.762784 4.408965 47 H 4.891491 6.873636 5.989347 4.912808 4.827791 48 H 3.555693 5.134903 4.551080 4.419349 4.744203 46 47 48 46 H 0.000000 47 H 1.773439 0.000000 48 H 1.772106 1.768430 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302367 0.0724189 0.0654406 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4027932923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.006220 0.000697 0.000520 Rot= 1.000000 0.000010 -0.000046 0.000156 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2277 199. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553598 A.U. after 8 cycles NFock= 8 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 -0.000040797 -0.000023211 0.000021762 2 9 -0.000004942 -0.000033616 -0.000028396 3 9 0.000031193 -0.000011487 -0.000008697 4 8 0.000013897 -0.000076743 0.000165409 5 7 0.000201637 0.000057734 0.000035536 6 7 -0.000012857 -0.000105035 0.000048465 7 7 0.000035194 0.000087598 -0.000091061 8 7 0.000130468 0.000005388 -0.000057022 9 7 0.000204545 -0.000160820 -0.000150929 10 6 -0.000158541 -0.000026706 -0.000013341 11 6 0.000050552 0.000054502 -0.000011994 12 6 -0.000071044 0.000032374 0.000055050 13 6 0.000009366 0.000018060 -0.000007655 14 6 -0.000120161 -0.000027955 -0.000036734 15 6 0.000038269 -0.000003258 -0.000014690 16 6 -0.000001865 0.000068478 0.000034510 17 6 -0.000004753 0.000047377 -0.000003696 18 6 -0.000030526 0.000003294 -0.000066503 19 6 -0.000404382 0.000304660 0.000350690 20 6 -0.000027138 0.000001314 -0.000013082 21 6 -0.000014204 0.000015489 0.000066010 22 6 -0.000031252 -0.000011857 0.000135062 23 6 0.000190337 -0.000129022 -0.000266461 24 6 0.000017849 -0.000007918 -0.000051567 25 6 0.000079723 -0.000017424 -0.000046434 26 6 -0.000024260 0.000050431 0.000008689 27 6 -0.000021655 0.000009214 -0.000020332 28 6 0.000015205 -0.000007669 0.000001699 29 6 -0.000056064 0.000018998 0.000040060 30 6 -0.000006342 0.000019334 -0.000027696 31 6 -0.000001880 -0.000056222 -0.000018349 32 1 -0.000013981 -0.000009834 -0.000003674 33 1 0.000009081 -0.000000902 0.000033324 34 1 0.000014340 -0.000011147 -0.000044855 35 1 -0.000005889 -0.000040056 0.000015630 36 1 -0.000008675 0.000004257 0.000001889 37 1 0.000019076 -0.000018039 0.000007622 38 1 -0.000021669 0.000005261 -0.000005115 39 1 -0.000004505 -0.000001293 -0.000024755 40 1 -0.000000437 -0.000002888 0.000010081 41 1 0.000004385 -0.000008464 -0.000012043 42 1 -0.000001649 0.000004584 -0.000010195 43 1 0.000012671 -0.000000161 -0.000004628 44 1 0.000034104 -0.000045021 0.000050171 45 1 -0.000018279 0.000005109 -0.000032566 46 1 -0.000012060 -0.000015710 -0.000002954 47 1 0.000015316 0.000026099 -0.000003398 48 1 -0.000007399 0.000012902 -0.000002836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404382 RMS 0.000077754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590796 RMS 0.000053726 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= 1.34D-06 DEPred=-2.45D-06 R=-5.47D-01 Trust test=-5.47D-01 RLast= 1.84D-02 DXMaxT set to 9.23D-02 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00296 0.00340 0.00758 0.00911 Eigenvalues --- 0.01088 0.01115 0.01286 0.01556 0.01562 Eigenvalues --- 0.01732 0.01788 0.01811 0.02001 0.02118 Eigenvalues --- 0.02127 0.02177 0.02183 0.02200 0.02213 Eigenvalues --- 0.02213 0.02226 0.02237 0.02240 0.02244 Eigenvalues --- 0.02256 0.02262 0.02272 0.02276 0.02286 Eigenvalues --- 0.02300 0.02305 0.02384 0.02476 0.02534 Eigenvalues --- 0.02579 0.03212 0.04408 0.04525 0.05065 Eigenvalues --- 0.05413 0.05422 0.05569 0.05611 0.05873 Eigenvalues --- 0.06828 0.07536 0.07985 0.09560 0.12737 Eigenvalues --- 0.15567 0.15930 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16021 0.16085 0.16305 0.17932 Eigenvalues --- 0.18618 0.19167 0.20794 0.21932 0.22019 Eigenvalues --- 0.22334 0.22804 0.23014 0.23449 0.23635 Eigenvalues --- 0.23804 0.24323 0.24547 0.24875 0.24992 Eigenvalues --- 0.24999 0.25017 0.25153 0.25247 0.25790 Eigenvalues --- 0.26415 0.27814 0.28977 0.29525 0.30274 Eigenvalues --- 0.30683 0.32039 0.33012 0.34560 0.34651 Eigenvalues --- 0.34713 0.34746 0.35008 0.35037 0.35339 Eigenvalues --- 0.35468 0.35524 0.35535 0.35579 0.35622 Eigenvalues --- 0.35654 0.35832 0.35934 0.36071 0.36135 Eigenvalues --- 0.38109 0.40055 0.40483 0.42168 0.42792 Eigenvalues --- 0.43205 0.43443 0.43849 0.46079 0.46921 Eigenvalues --- 0.47029 0.47093 0.47231 0.47352 0.47521 Eigenvalues --- 0.48215 0.48558 0.48917 0.50519 0.52297 Eigenvalues --- 0.52532 0.53336 0.54129 0.55859 0.60080 Eigenvalues --- 0.64073 0.65089 1.30115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.08871635D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53733 0.73265 -0.03468 -0.14343 -0.03471 RFO-DIIS coefs: -0.01067 -0.02398 -0.02252 Iteration 1 RMS(Cart)= 0.00233315 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000435 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 3.27893 0.00002 -0.00022 0.00019 -0.00003 3.27891 R2 3.24793 -0.00003 0.00006 -0.00010 -0.00004 3.24789 R3 2.56512 -0.00002 0.00001 -0.00003 -0.00002 2.56511 R4 2.54274 0.00003 0.00007 -0.00003 0.00004 2.54278 R5 2.65779 0.00010 0.00011 -0.00005 0.00006 2.65785 R6 1.84584 -0.00004 0.00014 -0.00014 -0.00000 1.84584 R7 2.55573 -0.00007 -0.00008 0.00003 -0.00005 2.55568 R8 2.53974 0.00007 -0.00002 0.00005 0.00003 2.53977 R9 2.73702 0.00012 -0.00010 0.00024 0.00015 2.73717 R10 2.48969 -0.00002 0.00001 -0.00001 -0.00000 2.48969 R11 2.56688 0.00006 -0.00007 0.00010 0.00003 2.56691 R12 2.49237 -0.00005 -0.00007 0.00007 0.00000 2.49237 R13 2.45721 0.00002 -0.00001 0.00005 0.00004 2.45726 R14 2.61087 -0.00001 -0.00009 0.00010 0.00000 2.61087 R15 2.18683 0.00011 -0.00005 0.00008 0.00003 2.18686 R16 2.04278 -0.00002 -0.00003 0.00002 -0.00001 2.04277 R17 2.04169 -0.00003 0.00003 -0.00006 -0.00003 2.04166 R18 2.93228 0.00008 -0.00027 0.00040 0.00013 2.93240 R19 2.05949 -0.00007 0.00009 -0.00016 -0.00007 2.05942 R20 2.05862 -0.00003 0.00011 -0.00015 -0.00004 2.05858 R21 2.95387 -0.00001 -0.00042 0.00050 0.00007 2.95395 R22 2.88263 0.00007 -0.00017 0.00029 0.00011 2.88274 R23 2.90104 -0.00000 0.00002 -0.00001 0.00001 2.90105 R24 2.84769 -0.00008 -0.00026 0.00022 -0.00003 2.84765 R25 2.06340 -0.00002 0.00013 -0.00019 -0.00006 2.06334 R26 2.06213 -0.00000 0.00002 -0.00002 0.00000 2.06213 R27 2.06347 -0.00003 0.00008 -0.00012 -0.00004 2.06343 R28 2.06212 0.00001 -0.00007 0.00008 0.00002 2.06214 R29 2.57676 0.00003 0.00004 -0.00002 0.00002 2.57678 R30 2.03949 0.00001 -0.00003 0.00004 0.00001 2.03950 R31 2.78470 0.00002 -0.00000 0.00002 0.00002 2.78471 R32 2.71037 -0.00007 0.00015 -0.00023 -0.00008 2.71029 R33 2.64355 0.00008 -0.00014 0.00023 0.00009 2.64363 R34 2.64197 0.00008 -0.00021 0.00031 0.00010 2.64207 R35 2.61459 -0.00002 0.00010 -0.00013 -0.00004 2.61455 R36 2.04839 -0.00002 0.00002 -0.00004 -0.00002 2.04837 R37 2.64192 0.00006 -0.00020 0.00028 0.00009 2.64201 R38 2.04784 -0.00000 -0.00002 0.00002 0.00000 2.04784 R39 2.64039 0.00007 -0.00010 0.00016 0.00006 2.64045 R40 2.61638 -0.00002 0.00011 -0.00014 -0.00003 2.61634 R41 2.04802 0.00001 -0.00004 0.00006 0.00001 2.04804 R42 2.04628 -0.00001 0.00001 -0.00002 -0.00001 2.04627 R43 2.63138 0.00002 -0.00005 0.00006 0.00001 2.63139 R44 2.63182 0.00000 -0.00002 0.00005 0.00003 2.63185 R45 2.61485 0.00000 -0.00005 0.00007 0.00001 2.61487 R46 2.04329 0.00000 -0.00000 0.00001 0.00000 2.04329 R47 2.61341 0.00003 -0.00007 0.00009 0.00002 2.61342 R48 2.62506 -0.00004 0.00008 -0.00011 -0.00003 2.62502 R49 2.04674 0.00001 -0.00003 0.00004 0.00001 2.04675 R50 2.61178 0.00001 -0.00000 0.00000 -0.00000 2.61177 R51 2.04725 -0.00001 0.00001 -0.00002 -0.00001 2.04725 A1 1.56228 -0.00004 -0.00016 0.00015 -0.00001 1.56227 A2 1.86430 0.00004 0.00043 -0.00045 -0.00002 1.86428 A3 1.90956 0.00006 0.00019 -0.00013 0.00007 1.90963 A4 2.11191 -0.00010 0.00010 -0.00012 -0.00003 2.11188 A5 2.26134 0.00004 -0.00028 0.00025 -0.00003 2.26131 A6 1.79136 -0.00010 -0.00037 0.00026 -0.00011 1.79125 A7 1.78813 -0.00010 -0.00026 0.00015 -0.00011 1.78801 A8 1.96100 -0.00008 0.00002 -0.00014 -0.00012 1.96088 A9 2.00652 0.00012 0.00040 -0.00026 0.00014 2.00666 A10 2.12467 -0.00007 -0.00020 0.00010 -0.00010 2.12457 A11 2.15197 -0.00005 -0.00020 0.00016 -0.00004 2.15193 A12 1.92921 0.00001 0.00004 -0.00002 0.00002 1.92922 A13 2.14587 -0.00001 0.00018 -0.00020 -0.00002 2.14585 A14 2.20807 -0.00000 -0.00022 0.00022 0.00000 2.20808 A15 1.96752 0.00002 0.00022 -0.00014 0.00007 1.96760 A16 1.89856 0.00001 -0.00034 0.00048 0.00015 1.89871 A17 1.85595 -0.00000 -0.00010 0.00007 -0.00003 1.85592 A18 1.92614 0.00003 0.00003 0.00012 0.00016 1.92630 A19 1.91611 -0.00004 -0.00008 -0.00013 -0.00021 1.91590 A20 1.89717 -0.00001 0.00027 -0.00042 -0.00015 1.89703 A21 1.91600 -0.00006 -0.00021 0.00003 -0.00018 1.91582 A22 1.92487 -0.00002 0.00014 -0.00032 -0.00018 1.92469 A23 1.86893 0.00005 0.00022 -0.00012 0.00010 1.86903 A24 1.91221 0.00003 -0.00029 0.00037 0.00007 1.91228 A25 1.91367 0.00006 0.00027 -0.00003 0.00024 1.91391 A26 1.92777 -0.00007 -0.00012 0.00006 -0.00006 1.92772 A27 1.94737 0.00001 0.00031 -0.00040 -0.00009 1.94728 A28 1.93366 -0.00016 -0.00034 0.00001 -0.00034 1.93332 A29 1.88195 0.00007 -0.00015 0.00039 0.00024 1.88219 A30 1.90769 0.00011 -0.00038 0.00055 0.00017 1.90786 A31 1.90188 -0.00004 0.00027 -0.00029 -0.00002 1.90187 A32 1.89002 0.00001 0.00032 -0.00027 0.00004 1.89007 A33 1.92289 0.00003 0.00002 0.00006 0.00008 1.92296 A34 1.92668 -0.00002 0.00007 -0.00014 -0.00007 1.92661 A35 1.93362 -0.00002 -0.00001 -0.00000 -0.00001 1.93361 A36 1.89625 -0.00001 -0.00006 0.00005 -0.00001 1.89623 A37 1.89506 0.00000 -0.00006 0.00010 0.00004 1.89510 A38 1.88840 0.00001 0.00004 -0.00006 -0.00002 1.88838 A39 1.98305 0.00008 0.00016 -0.00009 0.00007 1.98312 A40 2.14071 0.00005 0.00020 -0.00000 0.00019 2.14091 A41 2.15905 -0.00013 -0.00037 0.00013 -0.00025 2.15880 A42 1.92821 0.00002 0.00018 -0.00020 -0.00002 1.92819 A43 2.10994 -0.00002 -0.00014 0.00012 -0.00002 2.10991 A44 2.24483 -0.00000 -0.00005 0.00011 0.00006 2.24488 A45 1.99016 0.00003 -0.00019 0.00026 0.00007 1.99023 A46 2.08628 -0.00001 0.00009 -0.00012 -0.00004 2.08624 A47 2.20667 -0.00002 0.00011 -0.00015 -0.00004 2.20664 A48 2.11268 -0.00001 0.00003 -0.00005 -0.00003 2.11265 A49 2.09402 -0.00001 0.00010 -0.00013 -0.00004 2.09398 A50 2.07649 0.00002 -0.00013 0.00019 0.00006 2.07655 A51 2.10770 0.00000 0.00009 -0.00012 -0.00002 2.10768 A52 2.09767 0.00002 -0.00013 0.00020 0.00007 2.09774 A53 2.07767 -0.00002 0.00003 -0.00008 -0.00004 2.07763 A54 2.08987 -0.00004 0.00009 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0.00187 D25 3.13498 -0.00002 0.00007 -0.00025 -0.00018 3.13480 D26 -0.00705 -0.00000 -0.00063 0.00120 0.00057 -0.00647 D27 -3.11963 -0.00001 -0.00003 -0.00019 -0.00022 -3.11985 D28 0.01302 -0.00001 -0.00031 0.00028 -0.00003 0.01299 D29 -3.14122 -0.00000 0.00021 -0.00038 -0.00017 -3.14140 D30 0.92008 0.00001 -0.00083 -0.00017 -0.00100 0.91908 D31 3.03632 -0.00003 -0.00098 -0.00031 -0.00129 3.03504 D32 -1.12850 -0.00006 -0.00114 -0.00002 -0.00116 -1.12966 D33 3.04685 0.00005 -0.00109 0.00045 -0.00065 3.04620 D34 -1.12009 0.00001 -0.00124 0.00031 -0.00093 -1.12103 D35 0.99826 -0.00002 -0.00140 0.00060 -0.00080 0.99746 D36 -1.14549 0.00003 -0.00079 -0.00008 -0.00087 -1.14636 D37 0.97076 -0.00002 -0.00093 -0.00022 -0.00115 0.96961 D38 3.08911 -0.00004 -0.00109 0.00007 -0.00102 3.08809 D39 -1.05198 -0.00005 -0.00017 -0.00021 -0.00038 -1.05236 D40 1.07785 -0.00001 -0.00068 0.00022 -0.00046 1.07738 D41 -3.13989 -0.00004 -0.00058 0.00013 -0.00046 -3.14034 D42 3.12032 0.00002 0.00020 -0.00029 -0.00009 3.12023 D43 -1.03304 0.00006 -0.00032 0.00014 -0.00017 -1.03322 D44 1.03241 0.00003 -0.00022 0.00005 -0.00017 1.03224 D45 1.01048 -0.00003 0.00012 -0.00052 -0.00040 1.01008 D46 3.14031 0.00001 -0.00039 -0.00009 -0.00048 3.13982 D47 -1.07743 -0.00003 -0.00029 -0.00018 -0.00048 -1.07790 D48 -0.00970 -0.00003 -0.00144 -0.00024 -0.00168 -0.01138 D49 -3.13439 -0.00006 -0.00120 -0.00106 -0.00226 -3.13665 D50 2.06812 -0.00004 -0.00142 -0.00029 -0.00171 2.06642 D51 -1.05657 -0.00007 -0.00117 -0.00112 -0.00229 -1.05886 D52 -2.10610 -0.00001 -0.00168 0.00018 -0.00150 -2.10759 D53 1.05240 -0.00003 -0.00144 -0.00064 -0.00208 1.05032 D54 1.00160 -0.00005 -0.00072 0.00090 0.00018 1.00178 D55 3.09596 -0.00005 -0.00074 0.00091 0.00017 3.09612 D56 -1.09574 -0.00007 -0.00065 0.00074 0.00009 -1.09566 D57 -1.14313 0.00006 -0.00023 0.00078 0.00055 -1.14258 D58 0.95123 0.00007 -0.00025 0.00079 0.00054 0.95177 D59 3.04271 0.00005 -0.00016 0.00062 0.00046 3.04317 D60 3.07768 0.00001 -0.00055 0.00096 0.00041 3.07809 D61 -1.11115 0.00001 -0.00057 0.00097 0.00040 -1.11075 D62 0.98034 -0.00000 -0.00048 0.00080 0.00032 0.98066 D63 2.38704 0.00001 0.00042 -0.00094 -0.00052 2.38652 D64 -0.78612 0.00002 -0.00024 0.00058 0.00034 -0.78578 D65 -1.74327 -0.00001 0.00031 -0.00107 -0.00075 -1.74402 D66 1.36675 -0.00000 -0.00034 0.00045 0.00011 1.36687 D67 0.32650 0.00001 0.00061 -0.00126 -0.00065 0.32585 D68 -2.84666 0.00002 -0.00005 0.00026 0.00021 -2.84645 D69 -0.01286 0.00002 0.00110 -0.00161 -0.00052 -0.01337 D70 -3.14077 0.00001 0.00053 -0.00089 -0.00036 -3.14113 D71 3.10642 0.00000 0.00036 -0.00046 -0.00010 3.10631 D72 -0.02150 -0.00000 -0.00021 0.00026 0.00005 -0.02144 D73 2.84388 0.00000 -0.00036 0.00073 0.00037 2.84425 D74 -0.29985 0.00000 -0.00032 0.00071 0.00039 -0.29945 D75 -0.31207 0.00001 0.00023 -0.00002 0.00021 -0.31186 D76 2.82738 0.00001 0.00028 -0.00004 0.00024 2.82762 D77 3.12877 0.00000 0.00007 -0.00005 0.00001 3.12879 D78 -0.03092 0.00000 -0.00005 0.00016 0.00011 -0.03081 D79 -0.01070 -0.00000 0.00002 -0.00003 -0.00001 -0.01071 D80 3.11279 0.00000 -0.00010 0.00018 0.00008 3.11287 D81 -3.13194 -0.00000 -0.00004 0.00002 -0.00003 -3.13197 D82 0.00220 -0.00000 0.00003 -0.00008 -0.00005 0.00215 D83 0.00756 0.00000 0.00000 -0.00001 -0.00000 0.00755 D84 -3.14149 -0.00000 0.00008 -0.00010 -0.00002 -3.14151 D85 0.00652 0.00000 -0.00001 0.00005 0.00004 0.00656 D86 3.13901 0.00000 -0.00009 0.00014 0.00005 3.13906 D87 -3.11718 -0.00000 0.00011 -0.00017 -0.00005 -3.11724 D88 0.01531 -0.00000 0.00003 -0.00007 -0.00004 0.01527 D89 3.13923 -0.00001 -0.00013 0.00007 -0.00006 3.13917 D90 0.00092 -0.00000 -0.00002 -0.00003 -0.00005 0.00087 D91 0.00670 -0.00001 -0.00005 -0.00002 -0.00007 0.00663 D92 -3.13161 -0.00000 0.00006 -0.00012 -0.00006 -3.13167 D93 3.14086 0.00001 0.00015 -0.00011 0.00004 3.14091 D94 0.00242 0.00001 0.00004 0.00002 0.00006 0.00248 D95 -0.00401 0.00000 0.00004 -0.00001 0.00003 -0.00398 D96 3.14073 0.00000 -0.00007 0.00012 0.00005 3.14078 D97 -0.00029 -0.00000 -0.00003 0.00002 -0.00001 -0.00030 D98 -3.13439 -0.00000 -0.00011 0.00012 0.00001 -3.13438 D99 3.13814 -0.00000 0.00008 -0.00010 -0.00002 3.13812 D100 0.00404 0.00000 0.00000 -0.00001 -0.00000 0.00404 D101 -3.12597 -0.00000 0.00009 -0.00028 -0.00019 -3.12616 D102 0.01447 -0.00001 -0.00005 -0.00014 -0.00020 0.01427 D103 -0.00040 0.00002 -0.00014 0.00050 0.00037 -0.00004 D104 3.14003 0.00002 -0.00028 0.00064 0.00036 3.14039 D105 -0.01279 -0.00001 -0.00051 0.00072 0.00021 -0.01258 D106 3.12577 0.00001 0.00008 0.00009 0.00017 3.12594 D107 -3.13806 -0.00004 -0.00027 -0.00008 -0.00035 -3.13841 D108 0.00050 -0.00002 0.00031 -0.00071 -0.00040 0.00011 D109 3.14138 -0.00001 0.00004 -0.00016 -0.00013 3.14125 D110 0.00013 -0.00001 -0.00011 -0.00001 -0.00011 0.00001 D111 0.00095 -0.00000 0.00018 -0.00030 -0.00012 0.00083 D112 -3.14030 -0.00000 0.00004 -0.00014 -0.00011 -3.14041 D113 -3.14117 -0.00001 0.00004 -0.00017 -0.00012 -3.14129 D114 0.00012 0.00000 -0.00003 0.00006 0.00002 0.00014 D115 0.00008 -0.00001 0.00019 -0.00032 -0.00013 -0.00005 D116 3.14137 0.00000 0.00011 -0.00010 0.00001 3.14138 D117 0.00000 0.00001 -0.00002 0.00014 0.00011 0.00012 D118 -3.14103 0.00001 0.00002 0.00012 0.00014 -3.14089 D119 -3.14128 -0.00000 0.00005 -0.00009 -0.00003 -3.14131 D120 0.00087 0.00000 0.00010 -0.00010 -0.00000 0.00086 D121 3.13830 0.00002 0.00034 -0.00023 0.00011 3.13841 D122 -0.00031 0.00001 -0.00023 0.00039 0.00016 -0.00015 D123 -0.00384 0.00002 0.00030 -0.00022 0.00008 -0.00375 D124 3.14074 0.00000 -0.00027 0.00040 0.00013 3.14087 Item Value Threshold Converged? Maximum Force 0.000591 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.015245 0.000006 NO RMS Displacement 0.002334 0.000004 NO Predicted change in Energy=-3.001823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977775 7.924571 6.671024 2 9 0 -1.995755 10.816930 2.821552 3 9 0 2.361210 9.384147 -0.060085 4 8 0 1.084860 8.420871 4.463449 5 7 0 1.127004 11.193676 5.092011 6 7 0 2.135422 10.915873 5.949289 7 7 0 2.714692 12.607636 4.572919 8 7 0 -0.491107 7.382809 6.489964 9 7 0 3.768676 4.256935 11.992742 10 6 0 3.059653 11.786954 5.598884 11 6 0 1.494015 12.201525 4.282163 12 6 0 -0.102564 10.428364 5.113421 13 6 0 -0.055843 9.192079 4.176737 14 6 0 -1.350359 8.337978 4.372227 15 6 0 -1.365955 7.115991 3.443113 16 6 0 -1.476741 7.878678 5.801863 17 6 0 -2.193867 7.227338 8.032388 18 6 0 -0.873898 7.013772 7.765168 19 6 0 2.985156 4.724814 11.281132 20 6 0 0.121761 6.432139 8.682709 21 6 0 -0.114421 6.373128 10.060314 22 6 0 0.818013 5.812101 10.914745 23 6 0 2.014289 5.304615 10.398951 24 6 0 2.265430 5.365823 9.025805 25 6 0 1.323901 5.925998 8.179286 26 6 0 0.066087 9.650923 2.727018 27 6 0 1.175281 9.299157 1.962208 28 6 0 1.277866 9.739623 0.654473 29 6 0 0.312963 10.528984 0.055755 30 6 0 -0.798903 10.887271 0.807414 31 6 0 -0.898759 10.446003 2.113358 32 1 0 4.013961 11.837488 6.104127 33 1 0 0.848379 12.603716 3.514922 34 1 0 0.921627 7.982976 5.321177 35 1 0 -2.207989 8.972189 4.138928 36 1 0 -2.744294 7.000227 8.932523 37 1 0 -1.027942 6.783736 10.474842 38 1 0 0.628499 5.772345 11.980976 39 1 0 3.193560 4.972689 8.627576 40 1 0 1.513515 5.968414 7.114024 41 1 0 1.952183 8.683908 2.394666 42 1 0 0.432397 10.852459 -0.970985 43 1 0 -1.589047 11.503099 0.394996 44 1 0 -0.928446 11.083198 4.836343 45 1 0 -0.244176 10.104797 6.143925 46 1 0 -0.481352 6.500739 3.615528 47 1 0 -2.254704 6.509093 3.627747 48 1 0 -1.375859 7.425230 2.396655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914116 0.000000 3 F 8.714525 5.416626 0.000000 4 O 4.650237 4.234042 4.797847 0.000000 5 N 5.479922 3.879245 5.598370 2.843469 0.000000 6 N 5.967711 5.182581 6.205621 3.088112 1.352408 7 N 7.664028 5.335000 5.655135 4.494145 2.188491 8 N 2.551432 5.245417 7.419179 2.769117 4.369813 9 N 9.342742 12.663843 13.173454 9.012851 10.134934 10 C 7.246932 5.849074 6.187507 4.064423 2.084234 11 C 6.632940 4.028521 5.248311 3.807049 1.343990 12 C 4.118488 2.997968 5.824580 2.421253 1.448447 13 C 4.045458 2.870527 4.881567 1.406474 2.498648 14 C 2.846728 2.994383 5.874998 2.438336 3.848432 15 C 3.697455 3.805251 5.595416 2.958089 5.055811 16 C 1.735123 4.217221 7.166500 2.940599 4.274645 17 C 1.718708 6.330658 9.533554 4.991181 5.950281 18 C 2.540276 6.337342 8.793133 4.088766 5.349858 19 C 8.188290 11.553694 12.276885 7.984533 9.143530 20 C 3.985142 7.619936 9.495574 4.762852 6.047798 21 C 4.700325 8.699797 10.845158 6.079179 7.032983 22 C 6.072867 9.922972 11.644220 6.963915 7.934801 23 C 6.758869 10.192303 11.231847 6.767945 7.976963 24 C 6.291532 9.293278 9.935265 5.616240 7.122824 25 C 4.977305 7.977885 8.995668 4.482073 6.108885 26 C 5.272625 2.370591 3.620317 2.359262 3.016426 27 C 6.427310 3.619058 2.345915 2.652503 3.658852 28 C 7.589716 4.071046 1.345582 4.035426 4.672127 29 C 7.834137 3.614240 2.349337 4.946487 5.144740 30 C 6.921487 2.343961 3.605308 4.795652 4.707522 31 C 5.608230 1.357397 4.059407 3.682232 3.679008 32 H 8.032227 6.923404 6.837250 4.790066 3.126243 33 H 6.818712 3.429645 5.043308 4.295559 2.133788 34 H 4.126844 4.773943 5.744010 0.976777 3.225414 35 H 2.846328 2.276750 6.219244 3.354417 4.118925 36 H 2.454242 7.243721 10.612080 6.054194 6.879063 37 H 4.424069 8.704950 11.368077 6.578828 7.284658 38 H 6.769998 10.780982 12.689939 7.983493 8.780500 39 H 7.115271 9.736224 9.779020 5.803148 7.447923 40 H 4.918789 7.365350 7.990848 3.636459 5.616163 41 H 6.570260 4.507575 2.585235 2.258606 3.775649 42 H 8.865783 4.503390 2.589594 5.989274 6.112187 43 H 7.356831 2.554294 4.505728 5.762137 5.434576 44 H 4.188404 2.295523 6.138698 3.358636 2.074234 45 H 3.536068 3.822737 6.767356 2.725058 2.042625 46 H 4.194697 4.642555 5.468485 2.618949 5.175951 47 H 3.433358 4.390270 6.570593 3.937763 5.960313 48 H 4.591918 3.473966 4.882480 3.364235 5.265971 6 7 8 9 10 6 N 0.000000 7 N 2.256548 0.000000 8 N 4.435485 6.422696 0.000000 9 N 9.139600 11.220466 7.628722 0.000000 10 C 1.317486 1.358353 5.726990 9.903803 0.000000 11 C 2.200821 1.318908 5.659958 11.302372 2.087306 12 C 2.438221 3.602541 3.364705 10.019885 3.475782 13 C 3.303792 4.415751 2.968826 10.003625 4.296765 14 C 4.613386 5.898720 2.476989 10.046476 5.731346 15 C 5.742792 6.934429 3.181172 10.374719 6.786107 16 C 4.721653 6.437504 1.300324 8.885854 5.991217 17 C 6.057007 8.062846 2.302744 7.749813 7.369634 18 C 5.251649 7.372907 1.381615 6.857552 6.553539 19 C 8.214610 10.354330 6.488808 1.157239 9.064619 20 C 5.624081 7.858144 2.467288 5.384033 6.842165 21 C 6.526779 8.774079 3.729443 4.826074 7.699909 22 C 7.241534 9.486593 4.874383 3.505285 8.305552 23 C 7.162429 9.368422 5.086854 2.591462 8.133520 24 C 6.347039 8.513160 4.254082 3.506009 7.321577 25 C 5.525423 7.719098 2.875824 4.827540 6.634916 26 C 4.033023 4.377740 4.428834 11.342747 4.666013 27 C 4.408226 4.486828 5.191321 11.522209 4.792224 28 C 5.491270 5.064009 6.537339 12.838238 5.640349 29 C 6.181001 5.522125 7.207218 13.920208 6.312929 30 C 5.920300 5.429920 6.683364 13.781715 6.217400 31 C 4.913389 4.876384 5.357613 12.557536 5.442064 32 H 2.098156 2.150774 6.347336 9.602121 1.080985 33 H 3.229773 2.145343 6.156539 12.250319 3.146384 34 H 3.235692 5.016219 1.929270 8.154682 4.372473 35 H 5.091221 6.134950 3.316803 10.937848 6.148367 36 H 6.931349 8.958221 3.345043 7.701257 8.228712 37 H 6.896525 9.097132 4.065259 5.629945 8.094170 38 H 8.068949 10.293333 5.830808 3.486734 9.100391 39 H 6.604113 8.658058 4.894368 3.488180 7.458224 40 H 5.120617 7.209667 2.531496 5.640639 6.208188 41 H 4.201260 4.552125 4.943075 10.724774 4.595911 42 H 7.127026 6.246950 8.279921 14.922798 7.137152 43 H 6.713171 6.098951 7.438474 14.687402 6.983655 44 H 3.264037 3.958000 4.076593 10.948738 4.120883 45 H 2.521550 4.181766 2.754984 9.192884 3.747267 46 H 5.638027 6.958842 3.006747 9.657904 6.664570 47 H 6.639463 7.923413 3.473606 10.551135 7.744907 48 H 6.093840 6.951695 4.188050 11.339719 6.996619 11 12 13 14 15 11 C 0.000000 12 C 2.526689 0.000000 13 C 3.386730 1.551760 0.000000 14 C 4.798497 2.544813 1.563162 0.000000 15 C 5.894582 3.918915 2.562175 1.535170 0.000000 16 C 5.460942 2.977114 2.526856 1.506913 2.481464 17 C 7.239281 4.810455 4.826737 3.916862 4.664684 18 C 6.682149 4.391601 4.276806 3.673225 4.351175 19 C 10.349410 8.950149 8.926172 8.921021 9.278170 20 C 7.384694 5.362830 5.287021 4.937572 5.489473 21 C 8.363271 6.396626 6.524292 6.143493 6.775362 22 C 9.234331 7.470791 7.588717 7.340738 7.892727 23 C 9.233264 7.659680 7.623239 7.539466 7.942973 24 C 8.356078 6.822277 6.598636 6.600259 6.885963 25 C 7.389096 5.630775 5.347090 5.240516 5.575190 26 C 3.311047 2.515507 1.525481 2.537096 2.998235 27 C 3.729280 3.583035 2.535996 3.620900 3.662946 28 C 4.389513 4.718280 3.805908 4.763808 4.652929 29 C 4.696255 5.075704 4.348083 5.118503 5.093278 30 C 4.365618 4.386020 3.844236 4.417112 4.635839 31 C 3.675723 3.103967 2.557414 3.122531 3.616006 32 H 3.130848 4.462389 5.222674 6.634906 7.636559 33 H 1.080399 2.862106 3.590945 4.875032 5.918070 34 H 4.382161 2.659333 1.930575 2.487660 3.084124 35 H 4.914668 2.739141 2.163680 1.091871 2.153753 36 H 8.163493 5.772036 5.886381 4.952670 5.660993 37 H 8.605927 6.548624 6.812577 6.305674 7.047684 38 H 10.067531 8.329242 8.548043 8.269910 8.870081 39 H 8.603903 7.278606 6.940593 7.076748 7.229217 40 H 6.846275 5.148327 4.634927 4.618880 4.804567 41 H 4.018233 3.828412 2.732432 3.864867 3.816758 42 H 5.526534 6.122584 5.430864 6.168528 6.056362 43 H 5.010303 5.062432 4.689680 5.088549 5.346728 44 H 2.725085 1.089799 2.184685 2.815963 4.227438 45 H 3.299051 1.089352 2.176775 2.735727 4.181594 46 H 6.070045 4.220592 2.781964 2.168689 1.091231 47 H 6.847258 4.711647 3.512093 2.171845 1.091920 48 H 5.882543 4.245104 2.834236 2.176383 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431822 0.000000 18 C 2.228463 1.363574 0.000000 19 C 7.738073 6.606000 5.700319 0.000000 20 C 3.598188 2.533257 1.473606 4.226795 0.000000 21 C 4.717733 3.027582 2.500985 3.716815 1.398950 22 C 5.973124 4.402533 3.771792 2.452130 2.418926 23 C 6.320310 5.196735 4.266106 1.434223 2.792572 24 C 5.541849 4.933299 3.763020 2.452631 2.418690 25 C 4.160372 3.753632 2.486979 3.718072 1.398124 26 C 3.869863 6.255246 5.763774 10.293706 6.770075 27 C 4.877902 7.245045 6.564790 10.537676 7.382061 28 C 6.127528 8.532182 7.913428 11.873880 8.759486 29 C 6.576086 8.989535 8.555723 12.916582 9.552226 30 C 5.869890 8.218350 7.963664 12.727676 9.094838 31 C 4.531036 6.860905 6.612396 11.483243 7.765882 32 H 6.775791 7.969241 7.065300 8.857198 7.142556 33 H 5.741277 7.652986 7.230374 11.267517 8.082225 34 H 2.448286 4.198566 3.183765 7.098932 3.787450 35 H 2.120340 4.266583 4.331837 9.798981 5.703116 36 H 3.489900 1.079256 2.204832 6.596974 2.932474 37 H 4.820483 2.742580 2.723780 4.581945 2.158050 38 H 6.859308 5.066961 4.644499 2.672253 3.401570 39 H 6.183942 5.870439 4.631844 2.673244 3.401320 40 H 3.783187 4.021561 2.686355 4.590976 2.147741 41 H 4.900500 7.148093 6.294313 9.783186 6.925344 42 H 7.639348 10.054824 9.631318 13.934812 10.622124 43 H 6.510242 8.773693 8.659384 13.615302 9.865479 44 H 3.391431 5.165622 5.014102 9.863095 6.126158 45 H 2.567455 3.955674 3.546747 8.109482 4.479704 46 H 2.769400 4.792630 4.199620 8.598377 5.103408 47 H 2.684729 4.463232 4.390851 9.445321 5.586246 48 H 3.436747 5.698226 5.407605 10.258881 6.537857 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405785 1.398091 0.000000 24 C 2.783624 2.421213 1.397265 0.000000 25 C 2.409763 2.784175 2.406172 1.384509 0.000000 26 C 8.034535 9.074185 9.030196 7.929307 6.721934 27 C 8.706566 9.614319 9.372243 8.158060 7.074769 28 C 10.086704 10.995912 10.731565 9.496558 8.436153 29 C 10.841817 11.849967 11.711970 10.532433 9.391551 30 C 10.318049 11.424968 11.448916 10.364288 9.135919 31 C 8.964240 10.093798 10.176973 9.143426 7.884551 32 H 7.909120 8.346341 8.069860 7.312729 6.818242 33 H 9.087869 10.044120 10.100796 9.206789 8.159309 34 H 5.111206 6.000953 5.843913 4.730704 3.544259 35 H 6.797128 8.065640 8.394440 7.543137 6.170739 36 H 2.929402 4.246279 5.260192 5.270418 4.274523 37 H 1.083952 2.131933 3.383596 3.867361 3.396535 38 H 2.145183 1.083672 2.154527 3.402622 3.867820 39 H 3.867390 3.402789 2.153747 1.083774 2.146017 40 H 3.390368 3.866994 3.388533 2.140888 1.082838 41 H 8.268779 9.062304 8.688617 7.421577 6.439149 42 H 11.918598 12.916056 12.749761 11.549848 10.430353 43 H 11.041263 12.200267 12.307898 11.270049 10.009221 44 H 7.080767 8.232956 8.543672 7.774369 6.545613 45 H 5.411126 6.505091 6.800563 6.087793 4.905499 46 H 6.456485 7.445882 7.326239 6.172839 4.941372 47 H 6.780650 7.939001 8.094707 7.132861 5.819186 48 H 7.837717 8.942769 8.945774 7.838735 6.555550 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402440 1.383729 0.000000 29 C 2.822691 2.427062 1.382964 0.000000 30 C 2.441647 2.784431 2.377699 1.389103 0.000000 31 C 1.392716 2.374815 2.713856 2.389328 1.382092 32 H 5.636634 5.626431 6.448720 7.210574 7.219539 33 H 3.154641 3.665774 4.070585 4.069032 3.604209 34 H 3.200571 3.616538 4.999084 5.880246 5.636417 35 H 2.761447 4.036277 4.988142 5.044909 4.092926 36 H 7.309770 8.320664 9.602509 10.029754 9.214719 37 H 8.333453 9.145844 10.511597 11.152680 10.504790 38 H 10.049647 10.635463 12.018762 12.842744 12.371274 39 H 8.153744 8.198714 9.484931 10.613499 10.586641 40 H 5.907769 6.144058 7.483538 8.488773 8.325608 41 H 2.145445 1.081262 2.144181 3.400272 3.865573 42 H 3.905521 3.401212 2.143673 1.083095 2.163334 43 H 3.407103 3.867173 3.375850 2.163707 1.083356 44 H 2.736743 3.983607 4.915389 4.970138 4.035769 45 H 3.460855 4.488950 5.708244 6.128307 5.422023 46 H 3.318553 3.648156 4.727902 5.434121 5.218045 47 H 4.008551 4.724751 5.635222 5.959158 5.407594 48 H 2.672463 3.195100 3.928596 4.238540 3.852828 31 32 33 34 35 31 C 0.000000 32 H 6.480531 0.000000 33 H 3.110080 4.160769 0.000000 34 H 4.435133 5.003279 4.961770 0.000000 35 H 2.826507 7.126332 4.787354 3.488660 0.000000 36 H 7.860050 8.779119 8.582354 5.238950 5.211028 37 H 9.129255 8.370445 9.264623 5.639083 6.806294 38 H 11.024766 9.098607 10.880719 7.023228 8.932098 39 H 9.441360 7.359777 9.480067 5.015554 8.082122 40 H 7.132637 6.458959 7.577808 2.760994 5.632357 41 H 3.363329 5.287353 4.223536 3.180851 4.520242 42 H 3.383837 7.990939 4.833560 6.932862 6.051302 43 H 2.132304 8.006229 4.109299 6.554541 4.561318 44 H 2.796702 5.157870 2.686119 3.642693 2.565146 45 H 4.097605 4.597340 3.788130 2.556978 3.026445 46 H 4.242151 7.408229 6.246970 2.659815 3.059949 47 H 4.430713 8.591881 6.840050 3.889616 2.516015 48 H 3.071311 7.890725 5.745822 3.760632 2.474073 36 37 38 39 40 36 H 0.000000 37 H 2.317645 0.000000 38 H 4.709192 2.456653 0.000000 39 H 6.281880 4.951096 4.297008 0.000000 40 H 4.743471 4.291718 4.950648 2.470802 0.000000 41 H 8.224066 8.819356 10.105774 7.359574 5.462478 42 H 11.091011 12.234952 13.913996 11.590000 9.507369 43 H 9.721102 11.144080 13.114647 11.545344 9.241426 44 H 6.061901 7.091399 9.037423 8.288709 6.108356 45 H 4.864692 5.513672 7.321397 6.657708 4.597850 46 H 5.800072 6.886874 8.470127 6.400043 4.062307 47 H 5.349913 6.961543 8.867474 7.552642 5.161970 48 H 6.691100 8.111083 9.930191 8.106721 5.720521 41 42 43 44 45 41 H 0.000000 42 H 4.282519 0.000000 43 H 4.948417 2.524970 0.000000 44 H 4.473970 5.969103 4.509797 0.000000 45 H 4.571637 7.186007 6.067463 1.770668 0.000000 46 H 3.489817 6.388153 6.051646 4.763319 4.408886 47 H 4.893690 6.872676 5.986140 4.913461 4.827262 48 H 3.558109 5.133876 4.547648 4.419614 4.743713 46 47 48 46 H 0.000000 47 H 1.773413 0.000000 48 H 1.772139 1.768407 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301135 0.0724588 0.0654627 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4866049807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000387 0.000255 -0.000527 Rot= 1.000000 -0.000015 -0.000013 -0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3513 3335. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1332 709. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553871 A.U. after 8 cycles NFock= 8 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 -0.000044212 -0.000082259 -0.000024346 2 9 0.000021159 -0.000006565 0.000003506 3 9 0.000018718 -0.000007607 -0.000005213 4 8 0.000014541 -0.000039042 0.000056940 5 7 0.000097438 0.000041706 -0.000008148 6 7 -0.000010065 -0.000050578 0.000035424 7 7 0.000011649 0.000054490 -0.000054653 8 7 0.000032525 -0.000048036 -0.000013377 9 7 0.000012061 -0.000048197 0.000060999 10 6 -0.000089597 -0.000035202 -0.000001182 11 6 0.000035122 0.000032118 -0.000008636 12 6 -0.000029229 -0.000002627 0.000026735 13 6 0.000031492 0.000005922 -0.000024074 14 6 -0.000092580 -0.000021081 -0.000015846 15 6 0.000030201 -0.000002608 -0.000004223 16 6 0.000017551 0.000121772 0.000028141 17 6 0.000020313 0.000091845 0.000012036 18 6 -0.000018395 -0.000039809 -0.000038352 19 6 -0.000002588 0.000079025 -0.000111175 20 6 -0.000018200 -0.000003607 0.000001043 21 6 -0.000020549 0.000013709 0.000023848 22 6 -0.000007929 -0.000006311 0.000040467 23 6 -0.000028758 -0.000021600 0.000029033 24 6 0.000050136 -0.000024001 -0.000015835 25 6 0.000032126 -0.000005054 -0.000009329 26 6 -0.000036932 0.000033946 0.000011023 27 6 -0.000006161 0.000021569 -0.000012240 28 6 0.000016620 -0.000002140 0.000006789 29 6 -0.000040272 0.000004190 0.000021443 30 6 -0.000000138 0.000010754 -0.000020207 31 6 0.000012273 -0.000017274 0.000014960 32 1 -0.000007359 -0.000005488 -0.000003042 33 1 -0.000005312 -0.000005962 0.000016525 34 1 0.000023572 -0.000007586 -0.000005108 35 1 -0.000003418 -0.000034459 0.000014642 36 1 0.000000391 0.000009451 0.000001383 37 1 0.000009005 -0.000008745 -0.000002126 38 1 -0.000009757 0.000002411 -0.000007156 39 1 -0.000005404 -0.000000283 -0.000007494 40 1 -0.000002346 -0.000003472 0.000008678 41 1 0.000003635 -0.000008883 -0.000008169 42 1 0.000000878 0.000003486 -0.000006751 43 1 0.000008413 0.000000097 -0.000001128 44 1 0.000008656 -0.000012215 0.000009258 45 1 -0.000015902 0.000012073 -0.000014554 46 1 -0.000009844 -0.000009396 -0.000005295 47 1 0.000002935 0.000012972 -0.000002105 48 1 -0.000006463 0.000008550 0.000006893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121772 RMS 0.000031161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070021 RMS 0.000019105 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.73D-06 DEPred=-3.00D-06 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.5516D-01 3.1191D-02 Trust test= 9.10D-01 RLast= 1.04D-02 DXMaxT set to 9.23D-02 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00304 0.00336 0.00750 0.00933 Eigenvalues --- 0.01079 0.01115 0.01296 0.01567 0.01588 Eigenvalues --- 0.01719 0.01811 0.01874 0.02004 0.02121 Eigenvalues --- 0.02127 0.02177 0.02183 0.02212 0.02213 Eigenvalues --- 0.02222 0.02227 0.02237 0.02241 0.02244 Eigenvalues --- 0.02255 0.02263 0.02273 0.02283 0.02296 Eigenvalues --- 0.02302 0.02383 0.02477 0.02528 0.02570 Eigenvalues --- 0.03010 0.03505 0.04413 0.04579 0.05095 Eigenvalues --- 0.05384 0.05558 0.05612 0.05786 0.05880 Eigenvalues --- 0.06907 0.08026 0.08476 0.09569 0.12747 Eigenvalues --- 0.15662 0.15956 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16018 0.16031 0.16043 0.16365 0.17549 Eigenvalues --- 0.18728 0.19267 0.20810 0.22020 0.22049 Eigenvalues --- 0.22338 0.22922 0.22972 0.23427 0.23637 Eigenvalues --- 0.23843 0.24231 0.24618 0.24917 0.24993 Eigenvalues --- 0.25000 0.25009 0.25170 0.25588 0.25884 Eigenvalues --- 0.26214 0.27757 0.28980 0.29555 0.30167 Eigenvalues --- 0.30722 0.32846 0.33471 0.34558 0.34679 Eigenvalues --- 0.34698 0.34717 0.34971 0.35042 0.35417 Eigenvalues --- 0.35486 0.35533 0.35551 0.35580 0.35619 Eigenvalues --- 0.35661 0.35838 0.35926 0.36101 0.36357 Eigenvalues --- 0.38526 0.39771 0.40366 0.42188 0.42792 Eigenvalues --- 0.43275 0.43502 0.44559 0.46082 0.46442 Eigenvalues --- 0.46975 0.47083 0.47210 0.47334 0.47521 Eigenvalues --- 0.48250 0.48502 0.48588 0.50581 0.52348 Eigenvalues --- 0.52506 0.53265 0.54118 0.55979 0.60162 Eigenvalues --- 0.64513 0.65398 1.30079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.94454896D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81290 0.10094 0.32042 -0.08244 -0.09043 RFO-DIIS coefs: -0.02318 -0.00477 -0.01643 -0.01702 Iteration 1 RMS(Cart)= 0.00109976 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27891 0.00001 -0.00020 0.00016 -0.00004 3.27887 R2 3.24789 -0.00001 0.00005 -0.00008 -0.00003 3.24786 R3 2.56511 -0.00002 0.00003 -0.00004 -0.00000 2.56510 R4 2.54278 0.00002 0.00001 -0.00001 0.00000 2.54278 R5 2.65785 0.00007 -0.00002 0.00007 0.00005 2.65790 R6 1.84584 -0.00000 0.00009 -0.00011 -0.00001 1.84583 R7 2.55568 -0.00004 -0.00002 -0.00005 -0.00007 2.55561 R8 2.53977 0.00003 -0.00003 0.00009 0.00005 2.53983 R9 2.73717 0.00004 -0.00012 0.00020 0.00008 2.73725 R10 2.48969 -0.00002 0.00003 -0.00004 -0.00001 2.48968 R11 2.56691 0.00005 -0.00007 0.00012 0.00005 2.56697 R12 2.49237 -0.00003 -0.00001 -0.00002 -0.00003 2.49235 R13 2.45726 0.00003 0.00002 0.00004 0.00006 2.45732 R14 2.61087 -0.00000 -0.00006 0.00004 -0.00001 2.61086 R15 2.18686 0.00007 -0.00004 0.00008 0.00004 2.18690 R16 2.04277 -0.00001 0.00000 -0.00001 -0.00001 2.04275 R17 2.04166 -0.00001 0.00003 -0.00006 -0.00002 2.04163 R18 2.93240 0.00002 -0.00020 0.00028 0.00008 2.93248 R19 2.05942 -0.00002 0.00007 -0.00012 -0.00005 2.05937 R20 2.05858 -0.00002 0.00008 -0.00012 -0.00003 2.05854 R21 2.95395 0.00005 -0.00022 0.00039 0.00017 2.95411 R22 2.88274 0.00001 -0.00008 0.00018 0.00009 2.88283 R23 2.90105 -0.00000 0.00001 -0.00001 0.00000 2.90105 R24 2.84765 -0.00003 -0.00009 0.00004 -0.00005 2.84761 R25 2.06334 -0.00002 0.00008 -0.00015 -0.00007 2.06327 R26 2.06213 -0.00000 0.00001 -0.00002 -0.00000 2.06212 R27 2.06343 -0.00001 0.00005 -0.00008 -0.00004 2.06339 R28 2.06214 -0.00000 -0.00003 0.00004 0.00001 2.06215 R29 2.57678 0.00001 0.00002 0.00000 0.00002 2.57680 R30 2.03950 -0.00000 -0.00002 0.00002 0.00001 2.03950 R31 2.78471 0.00002 -0.00002 0.00006 0.00004 2.78475 R32 2.71029 -0.00004 0.00010 -0.00019 -0.00009 2.71020 R33 2.64363 0.00003 -0.00009 0.00017 0.00007 2.64371 R34 2.64207 0.00004 -0.00013 0.00023 0.00010 2.64217 R35 2.61455 0.00001 0.00004 -0.00006 -0.00002 2.61452 R36 2.04837 -0.00001 0.00002 -0.00005 -0.00002 2.04835 R37 2.64201 0.00003 -0.00011 0.00020 0.00009 2.64210 R38 2.04784 -0.00001 -0.00000 0.00000 -0.00000 2.04784 R39 2.64045 0.00002 -0.00007 0.00011 0.00005 2.64050 R40 2.61634 0.00000 0.00005 -0.00008 -0.00003 2.61632 R41 2.04804 -0.00000 -0.00002 0.00003 0.00001 2.04805 R42 2.04627 -0.00001 0.00001 -0.00003 -0.00002 2.04625 R43 2.63139 0.00001 -0.00004 0.00005 0.00002 2.63141 R44 2.63185 -0.00003 -0.00000 -0.00001 -0.00002 2.63184 R45 2.61487 -0.00000 -0.00001 0.00003 0.00002 2.61489 R46 2.04329 0.00000 -0.00001 0.00001 0.00001 2.04330 R47 2.61342 0.00002 -0.00005 0.00008 0.00003 2.61345 R48 2.62502 -0.00002 0.00006 -0.00009 -0.00003 2.62499 R49 2.04675 0.00001 -0.00002 0.00004 0.00002 2.04677 R50 2.61177 0.00001 -0.00002 0.00002 -0.00000 2.61177 R51 2.04725 -0.00001 0.00001 -0.00002 -0.00001 2.04724 A1 1.56227 -0.00002 -0.00002 0.00001 -0.00001 1.56226 A2 1.86428 0.00005 0.00014 -0.00001 0.00013 1.86441 A3 1.90963 0.00004 0.00002 0.00006 0.00008 1.90971 A4 2.11188 -0.00005 0.00027 -0.00028 -0.00001 2.11187 A5 2.26131 0.00001 -0.00028 0.00022 -0.00005 2.26126 A6 1.79125 -0.00006 -0.00003 -0.00008 -0.00011 1.79114 A7 1.78801 -0.00006 0.00000 -0.00010 -0.00009 1.78792 A8 1.96088 -0.00003 0.00006 -0.00015 -0.00009 1.96079 A9 2.00666 0.00007 0.00001 0.00011 0.00013 2.00679 A10 2.12457 -0.00004 -0.00001 -0.00009 -0.00010 2.12448 A11 2.15193 -0.00003 -0.00001 -0.00002 -0.00003 2.15190 A12 1.92922 0.00000 -0.00001 0.00001 -0.00000 1.92922 A13 2.14585 -0.00001 0.00010 -0.00017 -0.00006 2.14579 A14 2.20808 0.00001 -0.00009 0.00016 0.00006 2.20814 A15 1.96760 -0.00001 0.00007 -0.00006 0.00000 1.96760 A16 1.89871 0.00000 -0.00031 0.00034 0.00003 1.89874 A17 1.85592 0.00001 0.00010 0.00005 0.00015 1.85607 A18 1.92630 0.00000 -0.00008 0.00009 0.00001 1.92631 A19 1.91590 -0.00000 0.00005 -0.00010 -0.00005 1.91585 A20 1.89703 -0.00001 0.00018 -0.00032 -0.00014 1.89688 A21 1.91582 0.00000 -0.00003 0.00002 -0.00001 1.91581 A22 1.92469 -0.00001 0.00017 -0.00025 -0.00008 1.92461 A23 1.86903 0.00002 0.00007 0.00011 0.00019 1.86922 A24 1.91228 0.00001 -0.00016 0.00018 0.00002 1.91230 A25 1.91391 -0.00003 0.00004 -0.00014 -0.00010 1.91380 A26 1.92772 0.00000 -0.00008 0.00007 -0.00001 1.92771 A27 1.94728 -0.00000 0.00015 -0.00024 -0.00008 1.94719 A28 1.93332 -0.00005 0.00001 -0.00031 -0.00030 1.93303 A29 1.88219 0.00003 -0.00021 0.00046 0.00025 1.88244 A30 1.90786 0.00004 -0.00027 0.00044 0.00018 1.90803 A31 1.90187 -0.00002 0.00013 -0.00015 -0.00003 1.90184 A32 1.89007 -0.00001 0.00019 -0.00021 -0.00002 1.89005 A33 1.92296 0.00002 -0.00007 0.00017 0.00010 1.92307 A34 1.92661 -0.00001 0.00006 -0.00014 -0.00007 1.92654 A35 1.93361 -0.00002 0.00004 -0.00009 -0.00004 1.93356 A36 1.89623 -0.00000 -0.00003 0.00003 -0.00000 1.89623 A37 1.89510 0.00000 -0.00006 0.00010 0.00004 1.89514 A38 1.88838 0.00000 0.00005 -0.00007 -0.00002 1.88836 A39 1.98312 0.00002 0.00002 0.00004 0.00006 1.98318 A40 2.14091 -0.00001 0.00024 -0.00008 0.00017 2.14107 A41 2.15880 -0.00001 -0.00028 0.00004 -0.00024 2.15856 A42 1.92819 0.00002 0.00004 -0.00005 -0.00000 1.92818 A43 2.10991 -0.00001 -0.00006 0.00002 -0.00004 2.10987 A44 2.24488 -0.00001 0.00001 0.00001 0.00002 2.24491 A45 1.99023 0.00000 -0.00010 0.00016 0.00005 1.99028 A46 2.08624 0.00001 0.00004 -0.00005 -0.00001 2.08623 A47 2.20664 -0.00001 0.00007 -0.00010 -0.00004 2.20660 A48 2.11265 -0.00000 0.00001 -0.00003 -0.00002 2.11263 A49 2.09398 0.00000 0.00005 -0.00008 -0.00002 2.09396 A50 2.07655 0.00000 -0.00007 0.00011 0.00004 2.07659 A51 2.10768 -0.00000 0.00005 -0.00007 -0.00003 2.10766 A52 2.09774 0.00001 -0.00008 0.00012 0.00005 2.09779 A53 2.07763 -0.00000 0.00003 -0.00005 -0.00002 2.07761 A54 2.08979 -0.00001 0.00007 -0.00013 -0.00006 2.08974 A55 2.09976 -0.00001 0.00006 -0.00011 -0.00004 2.09971 A56 2.09360 0.00002 -0.00013 0.00023 0.00010 2.09370 A57 2.09328 0.00000 0.00007 -0.00011 -0.00004 2.09324 A58 2.09499 -0.00003 0.00009 -0.00017 -0.00008 2.09491 A59 2.09492 0.00003 -0.00016 0.00028 0.00012 2.09504 A60 2.09020 -0.00002 0.00012 -0.00021 -0.00009 2.09011 A61 2.09340 0.00002 -0.00013 0.00023 0.00010 2.09350 A62 2.09958 0.00000 0.00002 -0.00003 -0.00001 2.09957 A63 2.10719 0.00001 -0.00001 0.00002 0.00001 2.10719 A64 2.08358 -0.00000 -0.00003 0.00005 0.00002 2.08360 A65 2.09239 -0.00000 0.00004 -0.00007 -0.00003 2.09236 A66 2.10558 0.00003 0.00001 0.00007 0.00008 2.10565 A67 2.13540 -0.00003 -0.00007 0.00005 -0.00003 2.13537 A68 2.04210 -0.00001 0.00007 -0.00011 -0.00005 2.04205 A69 2.09177 0.00001 -0.00006 0.00009 0.00003 2.09180 A70 2.09025 0.00001 0.00000 -0.00001 -0.00001 2.09025 A71 2.10116 -0.00001 0.00005 -0.00008 -0.00003 2.10114 A72 2.06857 -0.00000 -0.00001 0.00002 0.00000 2.06857 A73 2.07444 0.00001 -0.00004 0.00009 0.00004 2.07448 A74 2.14018 -0.00001 0.00006 -0.00010 -0.00004 2.14013 A75 2.06169 0.00001 -0.00004 0.00007 0.00003 2.06172 A76 2.09894 -0.00000 0.00003 -0.00005 -0.00002 2.09892 A77 2.12256 -0.00000 0.00001 -0.00002 -0.00001 2.12255 A78 2.07919 -0.00001 0.00002 -0.00006 -0.00003 2.07916 A79 2.12282 -0.00000 0.00001 -0.00002 -0.00001 2.12281 A80 2.08117 0.00001 -0.00004 0.00008 0.00004 2.08122 A81 2.07830 -0.00002 -0.00002 -0.00003 -0.00005 2.07825 A82 2.05345 0.00001 0.00007 -0.00008 -0.00001 2.05344 A83 2.15144 0.00001 -0.00005 0.00011 0.00006 2.15150 A84 3.14181 -0.00007 0.00019 -0.00104 -0.00084 3.14097 A85 3.14160 0.00005 0.00042 0.00146 0.00188 3.14347 D1 -0.00088 0.00005 0.00070 0.00056 0.00125 0.00037 D2 3.11283 0.00003 0.00028 0.00060 0.00087 3.11370 D3 0.00798 -0.00005 -0.00071 -0.00059 -0.00131 0.00668 D4 -3.11367 -0.00002 -0.00028 -0.00016 -0.00044 -3.11411 D5 1.25968 0.00001 0.00116 -0.00040 0.00075 1.26043 D6 -0.84881 0.00000 0.00127 -0.00048 0.00079 -0.84802 D7 -2.94695 -0.00001 0.00123 -0.00049 0.00073 -2.94622 D8 0.00136 0.00000 -0.00010 0.00005 -0.00005 0.00130 D9 3.11658 0.00000 0.00044 0.00004 0.00048 3.11706 D10 -0.00214 0.00000 0.00011 -0.00000 0.00011 -0.00203 D11 -3.13543 0.00000 -0.00021 0.00029 0.00008 -3.13535 D12 -3.11441 -0.00000 -0.00051 0.00002 -0.00049 -3.11489 D13 0.03549 0.00000 -0.00083 0.00031 -0.00052 0.03497 D14 -1.56760 0.00000 0.00020 0.00062 0.00083 -1.56677 D15 2.57295 0.00000 0.00049 0.00031 0.00079 2.57375 D16 0.53263 0.00001 0.00038 0.00049 0.00087 0.53350 D17 1.54173 0.00001 0.00088 0.00060 0.00149 1.54321 D18 -0.60091 0.00001 0.00116 0.00029 0.00145 -0.59946 D19 -2.64123 0.00001 0.00105 0.00047 0.00153 -2.63971 D20 -0.00018 -0.00000 0.00006 -0.00008 -0.00002 -0.00020 D21 3.13428 0.00000 0.00005 0.00004 0.00009 3.13437 D22 -0.00105 0.00000 0.00001 0.00008 0.00008 -0.00096 D23 -3.13538 -0.00000 0.00001 -0.00004 -0.00003 -3.13541 D24 0.00187 -0.00000 -0.00007 -0.00004 -0.00011 0.00176 D25 3.13480 -0.00001 0.00026 -0.00035 -0.00008 3.13472 D26 -0.00647 -0.00003 -0.00048 -0.00036 -0.00084 -0.00731 D27 -3.11985 -0.00001 -0.00006 -0.00040 -0.00046 -3.12031 D28 0.01299 -0.00001 -0.00010 -0.00011 -0.00021 0.01278 D29 -3.14140 0.00000 0.00016 0.00006 0.00022 -3.14118 D30 0.91908 0.00001 0.00068 -0.00031 0.00038 0.91945 D31 3.03504 0.00000 0.00077 -0.00049 0.00028 3.03532 D32 -1.12966 -0.00000 0.00059 -0.00037 0.00022 -1.12944 D33 3.04620 0.00001 0.00027 0.00015 0.00042 3.04662 D34 -1.12103 0.00000 0.00035 -0.00003 0.00032 -1.12070 D35 0.99746 -0.00000 0.00017 0.00009 0.00026 0.99772 D36 -1.14636 0.00000 0.00048 -0.00026 0.00022 -1.14614 D37 0.96961 -0.00000 0.00056 -0.00044 0.00012 0.96973 D38 3.08809 -0.00001 0.00038 -0.00032 0.00006 3.08815 D39 -1.05236 -0.00001 0.00049 -0.00008 0.00041 -1.05194 D40 1.07738 0.00001 0.00027 0.00011 0.00037 1.07775 D41 -3.14034 -0.00001 0.00038 -0.00004 0.00033 -3.14001 D42 3.12023 -0.00002 0.00053 -0.00006 0.00047 3.12070 D43 -1.03322 0.00000 0.00030 0.00013 0.00043 -1.03279 D44 1.03224 -0.00001 0.00041 -0.00002 0.00039 1.03263 D45 1.01008 0.00001 0.00064 -0.00005 0.00059 1.01068 D46 3.13982 0.00003 0.00041 0.00014 0.00055 3.14038 D47 -1.07790 0.00001 0.00052 -0.00001 0.00051 -1.07739 D48 -0.01138 0.00000 0.00015 0.00025 0.00040 -0.01098 D49 -3.13665 0.00000 0.00040 -0.00011 0.00029 -3.13637 D50 2.06642 0.00000 0.00017 0.00026 0.00043 2.06685 D51 -1.05886 0.00000 0.00043 -0.00010 0.00032 -1.05853 D52 -2.10759 -0.00000 -0.00006 0.00044 0.00038 -2.10721 D53 1.05032 0.00000 0.00020 0.00007 0.00027 1.05059 D54 1.00178 -0.00002 -0.00048 0.00062 0.00014 1.00192 D55 3.09612 -0.00001 -0.00052 0.00068 0.00016 3.09628 D56 -1.09566 -0.00002 -0.00039 0.00045 0.00006 -1.09560 D57 -1.14258 0.00002 -0.00041 0.00087 0.00045 -1.14213 D58 0.95177 0.00002 -0.00046 0.00093 0.00047 0.95223 D59 3.04317 0.00001 -0.00033 0.00069 0.00036 3.04354 D60 3.07809 0.00001 -0.00056 0.00095 0.00039 3.07848 D61 -1.11075 0.00001 -0.00060 0.00101 0.00041 -1.11034 D62 0.98066 0.00000 -0.00047 0.00077 0.00030 0.98096 D63 2.38652 0.00001 -0.00067 -0.00005 -0.00072 2.38580 D64 -0.78578 -0.00001 -0.00112 -0.00001 -0.00113 -0.78691 D65 -1.74402 0.00001 -0.00065 -0.00025 -0.00090 -1.74492 D66 1.36687 -0.00001 -0.00110 -0.00021 -0.00131 1.36555 D67 0.32585 0.00001 -0.00054 -0.00031 -0.00084 0.32501 D68 -2.84645 -0.00001 -0.00100 -0.00026 -0.00126 -2.84770 D69 -0.01337 0.00005 0.00062 0.00052 0.00114 -0.01223 D70 -3.14113 0.00003 0.00034 0.00034 0.00068 -3.14046 D71 3.10631 0.00001 0.00014 0.00005 0.00019 3.10650 D72 -0.02144 -0.00001 -0.00014 -0.00013 -0.00027 -0.02172 D73 2.84425 -0.00001 -0.00011 0.00024 0.00012 2.84437 D74 -0.29945 -0.00000 -0.00010 0.00027 0.00017 -0.29928 D75 -0.31186 0.00001 0.00018 0.00043 0.00061 -0.31125 D76 2.82762 0.00001 0.00020 0.00046 0.00066 2.82828 D77 3.12879 0.00000 0.00003 -0.00001 0.00002 3.12881 D78 -0.03081 0.00000 -0.00006 0.00017 0.00010 -0.03071 D79 -0.01071 -0.00000 0.00001 -0.00003 -0.00002 -0.01074 D80 3.11287 0.00000 -0.00008 0.00014 0.00006 3.11293 D81 -3.13197 -0.00000 -0.00002 -0.00002 -0.00004 -3.13201 D82 0.00215 -0.00000 0.00003 -0.00010 -0.00007 0.00208 D83 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00756 D84 -3.14151 -0.00000 0.00004 -0.00007 -0.00003 -3.14154 D85 0.00656 0.00000 -0.00002 0.00007 0.00005 0.00661 D86 3.13906 0.00000 -0.00005 0.00009 0.00004 3.13910 D87 -3.11724 -0.00000 0.00007 -0.00010 -0.00003 -3.11727 D88 0.01527 -0.00000 0.00004 -0.00008 -0.00004 0.01523 D89 3.13917 -0.00000 -0.00002 -0.00007 -0.00009 3.13908 D90 0.00087 -0.00000 0.00001 -0.00007 -0.00006 0.00081 D91 0.00663 -0.00000 0.00001 -0.00009 -0.00008 0.00655 D92 -3.13167 -0.00000 0.00004 -0.00009 -0.00005 -3.13172 D93 3.14091 0.00000 0.00003 0.00004 0.00007 3.14098 D94 0.00248 0.00000 -0.00002 0.00010 0.00008 0.00256 D95 -0.00398 0.00000 -0.00000 0.00004 0.00004 -0.00394 D96 3.14078 0.00000 -0.00005 0.00010 0.00005 3.14082 D97 -0.00030 -0.00000 -0.00000 -0.00001 -0.00001 -0.00031 D98 -3.13438 0.00000 -0.00005 0.00007 0.00002 -3.13436 D99 3.13812 -0.00000 0.00004 -0.00006 -0.00002 3.13811 D100 0.00404 0.00000 -0.00000 0.00001 0.00001 0.00405 D101 -3.12616 0.00000 0.00004 -0.00012 -0.00008 -3.12624 D102 0.01427 0.00000 -0.00003 0.00007 0.00004 0.01432 D103 -0.00004 -0.00000 -0.00020 0.00023 0.00002 -0.00001 D104 3.14039 0.00000 -0.00027 0.00042 0.00015 3.14054 D105 -0.01258 0.00000 -0.00025 0.00051 0.00025 -0.01233 D106 3.12594 0.00000 0.00005 0.00000 0.00005 3.12600 D107 -3.13841 0.00000 -0.00001 0.00015 0.00014 -3.13827 D108 0.00011 0.00000 0.00030 -0.00035 -0.00005 0.00006 D109 3.14125 0.00000 0.00006 -0.00005 0.00001 3.14126 D110 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 D111 0.00083 -0.00000 0.00013 -0.00024 -0.00011 0.00072 D112 -3.14041 -0.00000 0.00008 -0.00021 -0.00013 -3.14054 D113 -3.14129 0.00000 0.00006 -0.00006 0.00000 -3.14129 D114 0.00014 -0.00000 0.00000 -0.00003 -0.00003 0.00012 D115 -0.00005 0.00000 0.00011 -0.00008 0.00002 -0.00003 D116 3.14138 0.00000 0.00005 -0.00006 -0.00001 3.14137 D117 0.00012 -0.00000 -0.00003 -0.00003 -0.00005 0.00007 D118 -3.14089 -0.00000 -0.00001 -0.00006 -0.00007 -3.14096 D119 -3.14131 -0.00000 0.00003 -0.00005 -0.00002 -3.14133 D120 0.00086 -0.00000 0.00005 -0.00009 -0.00004 0.00082 D121 3.13841 -0.00000 0.00012 -0.00025 -0.00013 3.13828 D122 -0.00015 0.00000 -0.00018 0.00025 0.00007 -0.00008 D123 -0.00375 -0.00000 0.00011 -0.00021 -0.00010 -0.00386 D124 3.14087 0.00000 -0.00019 0.00028 0.00009 3.14096 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.006474 0.000006 NO RMS Displacement 0.001100 0.000004 NO Predicted change in Energy=-4.289845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977563 7.925210 6.671033 2 9 0 -1.995201 10.817241 2.821954 3 9 0 2.361190 9.384132 -0.060370 4 8 0 1.084981 8.420420 4.463575 5 7 0 1.126632 11.193500 5.092081 6 7 0 2.135512 10.915283 5.948623 7 7 0 2.713211 12.609043 4.573868 8 7 0 -0.491182 7.382039 6.489439 9 7 0 3.767287 4.255369 11.992917 10 6 0 3.059016 11.787353 5.598779 11 6 0 1.492640 12.202564 4.283247 12 6 0 -0.102750 10.427807 5.113480 13 6 0 -0.055723 9.191594 4.176646 14 6 0 -1.350235 8.337252 4.371817 15 6 0 -1.365081 7.115042 3.442985 16 6 0 -1.476741 7.878491 5.801588 17 6 0 -2.193294 7.229463 8.032931 18 6 0 -0.873730 7.014174 7.765047 19 6 0 2.985096 4.724697 11.280768 20 6 0 0.121871 6.432341 8.682556 21 6 0 -0.113852 6.374322 10.060322 22 6 0 0.818509 5.813138 10.914709 23 6 0 2.014263 5.304556 10.398662 24 6 0 2.264987 5.364731 9.025368 25 6 0 1.323504 5.925060 8.178923 26 6 0 0.066312 9.650775 2.726990 27 6 0 1.175379 9.298972 1.961998 28 6 0 1.277964 9.739682 0.654333 29 6 0 0.313123 10.529342 0.055873 30 6 0 -0.798601 10.887693 0.807682 31 6 0 -0.898420 10.446131 2.113527 32 1 0 4.013519 11.837804 6.103649 33 1 0 0.846344 12.605228 3.516828 34 1 0 0.921387 7.981826 5.320868 35 1 0 -2.208031 8.971029 4.138113 36 1 0 -2.743448 7.003653 8.933564 37 1 0 -1.026934 6.785745 10.474975 38 1 0 0.629325 5.774131 11.981025 39 1 0 3.192676 4.970715 8.626968 40 1 0 1.512720 5.966692 7.113568 41 1 0 1.952154 8.683395 2.394224 42 1 0 0.432535 10.853018 -0.970816 43 1 0 -1.588622 11.503799 0.395458 44 1 0 -0.928839 11.082402 4.836555 45 1 0 -0.244373 10.104061 6.143908 46 1 0 -0.480518 6.499904 3.615993 47 1 0 -2.253856 6.508115 3.627275 48 1 0 -1.374502 7.424077 2.396457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.913684 0.000000 3 F 8.714501 5.416616 0.000000 4 O 4.649986 4.234051 4.798283 0.000000 5 N 5.478981 3.878259 5.598723 2.843717 0.000000 6 N 5.967072 5.181550 6.205107 3.087608 1.352371 7 N 7.662983 5.333751 5.656866 4.495315 2.188501 8 N 2.551490 5.245297 7.419191 2.768872 4.370031 9 N 9.342546 12.663766 13.174332 9.012957 10.135692 10 C 7.246114 5.847819 6.187762 4.064694 2.084109 11 C 6.631742 4.027349 5.250233 3.808322 1.344018 12 C 4.117465 2.997353 5.824859 2.421298 1.448491 13 C 4.045101 2.870452 4.881685 1.406500 2.498722 14 C 2.846818 2.994729 5.874939 2.438362 3.848610 15 C 3.698211 3.806442 5.595297 2.957773 5.055885 16 C 1.735104 4.217021 7.166534 2.940474 4.274370 17 C 1.718693 6.329745 9.533490 4.990567 5.948453 18 C 2.540269 6.336812 8.793097 4.088251 5.349108 19 C 8.188177 11.553094 12.276848 7.983917 9.143257 20 C 3.985144 7.619449 9.495598 4.762336 6.047289 21 C 4.700359 8.699021 10.844961 6.078429 7.031834 22 C 6.072874 9.922232 11.644063 6.963193 7.933866 23 C 6.758799 10.191761 11.231858 6.767380 7.976676 24 C 6.291524 9.293084 9.935566 5.616014 7.123282 25 C 4.977299 7.977741 8.995994 4.481911 6.109322 26 C 5.272402 2.370548 3.620350 2.359489 3.016279 27 C 6.427220 3.619011 2.345927 2.652906 3.659103 28 C 7.589631 4.071034 1.345583 4.035841 4.672269 29 C 7.833931 3.614202 2.349382 4.946833 5.144540 30 C 6.921205 2.343951 3.605341 4.795922 4.707028 31 C 5.607918 1.357394 4.059399 3.682405 3.678475 32 H 8.031535 6.922124 6.837093 4.790062 3.126102 33 H 6.817173 3.428429 5.046440 4.297195 2.133766 34 H 4.126496 4.773954 5.744320 0.976770 3.226348 35 H 2.846331 2.277295 6.218978 3.354553 4.119395 36 H 2.454205 7.242589 10.612014 6.053503 6.876724 37 H 4.424173 8.703978 11.367695 6.577939 7.282974 38 H 6.769993 10.780060 12.689628 7.982639 8.779205 39 H 7.115235 9.736227 9.779543 5.803162 7.448961 40 H 4.918767 7.365547 7.991507 3.636785 5.617384 41 H 6.570240 4.507534 2.585222 2.259061 3.776314 42 H 8.865590 4.503364 2.589642 5.989643 6.111990 43 H 7.356514 2.554320 4.505750 5.762373 5.433889 44 H 4.186937 2.294789 6.139078 3.358680 2.074271 45 H 3.534909 3.822225 6.767593 2.724949 2.042762 46 H 4.195236 4.643723 5.468978 2.618696 5.176062 47 H 3.434584 4.391356 6.570300 3.937530 5.960385 48 H 4.592705 3.475612 4.881927 3.363738 5.265986 6 7 8 9 10 6 N 0.000000 7 N 2.256659 0.000000 8 N 4.435743 6.423326 0.000000 9 N 9.140603 11.222175 7.628819 0.000000 10 C 1.317482 1.358380 5.727476 9.905424 0.000000 11 C 2.200876 1.318893 5.660415 11.303580 2.087237 12 C 2.438219 3.602583 3.364647 10.020121 3.475722 13 C 3.303410 4.416304 2.968691 10.003789 4.296746 14 C 4.613349 5.899204 2.476838 10.046490 5.731503 15 C 5.742317 6.935085 3.180546 10.374019 6.786057 16 C 4.721450 6.437477 1.300358 8.885909 5.991112 17 C 6.055424 8.060941 2.302787 7.749532 7.367918 18 C 5.251055 7.372403 1.381609 6.857472 6.553049 19 C 8.214433 10.354677 6.488667 1.157258 9.064854 20 C 5.623691 7.857990 2.467291 5.383934 6.841978 21 C 6.525797 8.772981 3.729487 4.825776 7.698920 22 C 7.240745 9.485804 4.874398 3.504920 8.304832 23 C 7.162248 9.368686 5.086768 2.591434 8.133698 24 C 6.347578 8.514505 4.254049 3.506270 7.322709 25 C 5.525931 7.720319 2.875800 4.827680 6.635935 26 C 4.032306 4.378172 4.428768 11.343060 4.665664 27 C 4.407664 4.488136 5.191318 11.522814 4.792317 28 C 5.490623 5.065168 6.537340 12.838921 5.640270 29 C 6.180175 5.522487 7.207163 13.920740 6.312395 30 C 5.919380 5.429551 6.683299 13.782036 6.216527 31 C 4.912515 4.875997 5.357528 12.557734 5.441246 32 H 2.098092 2.150777 6.347836 9.604032 1.080979 33 H 3.229783 2.145353 6.156874 12.251372 3.146324 34 H 3.236254 5.017945 1.928900 8.154867 4.373640 35 H 5.091605 6.135443 3.316805 10.937998 6.148741 36 H 6.929283 8.955583 3.345089 7.700803 8.226370 37 H 6.895071 9.095193 4.065353 5.629520 8.092488 38 H 8.067832 10.291966 5.830817 3.486198 9.099193 39 H 6.605226 8.660344 4.894315 3.488768 7.460185 40 H 5.121866 7.211940 2.531475 5.640899 6.210130 41 H 4.201036 4.554204 4.943097 10.725531 4.596616 42 H 7.126195 6.247290 8.279877 14.923401 7.136593 43 H 6.712166 6.098069 7.438406 14.687632 6.982513 44 H 3.264180 3.957798 4.076305 10.948767 4.120793 45 H 2.521918 4.181778 2.754943 9.193014 3.747402 46 H 5.637406 6.959814 3.005823 9.656844 6.664598 47 H 6.639151 7.923958 3.473146 10.550497 7.744920 48 H 6.093160 6.952294 4.187424 11.338903 6.996366 11 12 13 14 15 11 C 0.000000 12 C 2.526721 0.000000 13 C 3.387438 1.551803 0.000000 14 C 4.799002 2.544936 1.563250 0.000000 15 C 5.895379 3.918986 2.562176 1.535170 0.000000 16 C 5.460787 2.976635 2.526651 1.506888 2.481598 17 C 7.237262 4.808634 4.825981 3.916848 4.665472 18 C 6.681469 4.390684 4.276320 3.673092 4.351072 19 C 10.349455 8.949620 8.925710 8.920720 9.277318 20 C 7.384335 5.362137 5.286610 4.937434 5.489100 21 C 8.362046 6.395475 6.523652 6.143356 6.775204 22 C 9.233391 7.469816 7.588131 7.340575 7.892381 23 C 9.233250 7.659151 7.622820 7.539227 7.942246 24 C 8.357044 6.822301 6.598536 6.600095 6.885055 25 C 7.389990 5.630797 5.347030 5.240382 5.574375 26 C 3.311794 2.515492 1.525531 2.537203 2.998578 27 C 3.730911 3.583256 2.536101 3.620891 3.662896 28 C 4.391001 4.718462 3.806023 4.763814 4.653063 29 C 4.696981 5.075693 4.348148 5.118534 5.093755 30 C 4.365573 4.385841 3.844287 4.417251 4.636660 31 C 3.675583 3.103731 2.557432 3.122719 3.616819 32 H 3.130774 4.462309 5.222500 6.634980 7.636292 33 H 1.080386 2.862034 3.591933 4.875610 5.919290 34 H 4.383790 2.659829 1.930680 2.487427 3.083131 35 H 4.915166 2.739663 2.163923 1.091836 2.153707 36 H 8.160794 5.769849 5.885509 4.952683 5.662046 37 H 8.603934 6.547088 6.811777 6.305572 7.047813 38 H 10.066074 8.328014 8.547320 8.269722 8.869828 39 H 8.605677 7.279031 6.940697 7.076576 7.228069 40 H 6.848154 5.148946 4.635247 4.618795 4.803502 41 H 4.020462 3.828833 2.732557 3.864771 3.816238 42 H 5.527231 6.122581 5.430939 6.168555 6.056857 43 H 5.009726 5.062144 4.689718 5.088740 5.347763 44 H 2.724789 1.089773 2.184712 2.815919 4.227563 45 H 3.298938 1.089335 2.176765 2.735845 4.181531 46 H 6.071155 4.220616 2.782082 2.168762 1.091228 47 H 6.847867 4.711693 3.512073 2.171777 1.091900 48 H 5.883402 4.245229 2.834143 2.176356 1.091243 16 17 18 19 20 16 C 0.000000 17 C 2.431784 0.000000 18 C 2.228416 1.363583 0.000000 19 C 7.737947 6.605908 5.700222 0.000000 20 C 3.598179 2.533260 1.473626 4.226678 0.000000 21 C 4.717712 3.027484 2.501022 3.716750 1.398989 22 C 5.973095 4.402452 3.771807 2.452101 2.418930 23 C 6.320232 5.196680 4.266055 1.434177 2.792501 24 C 5.541866 4.933399 3.763059 2.452556 2.418730 25 C 4.160407 3.753751 2.487026 3.717957 1.398178 26 C 3.869774 6.254724 5.763451 10.293331 6.769799 27 C 4.877905 7.244794 6.564642 10.537483 7.381962 28 C 6.127533 8.531971 7.913307 11.873731 8.759419 29 C 6.576007 8.989148 8.555489 12.916332 9.552051 30 C 5.869776 8.217787 7.963336 12.727310 9.094563 31 C 4.530896 6.860247 6.612005 11.482805 7.765542 32 H 6.775718 7.967651 7.064903 8.857568 7.142459 33 H 5.740983 7.650714 7.229516 11.267466 8.081717 34 H 2.448017 4.197925 3.183207 7.098464 3.786962 35 H 2.120277 4.266482 4.331777 9.798848 5.703100 36 H 3.489866 1.079259 2.204856 6.596910 2.932483 37 H 4.820474 2.742419 2.723850 4.581877 2.158104 38 H 6.859249 5.066816 4.644497 2.672326 3.401566 39 H 6.183962 5.870562 4.631878 2.673250 3.401365 40 H 3.783271 4.021736 2.686408 4.590860 2.147793 41 H 4.900542 7.147983 6.294256 9.783094 6.925338 42 H 7.639280 10.054480 9.631114 13.934604 10.621982 43 H 6.510116 8.773058 8.659021 13.614885 9.865164 44 H 3.390653 5.163410 5.012941 9.862413 6.125258 45 H 2.566919 3.953480 3.545642 8.108906 4.478884 46 H 2.769438 4.793245 4.199255 8.597128 5.102696 47 H 2.685046 4.464729 4.391128 9.444742 5.586205 48 H 3.436838 5.698958 5.407453 10.257861 6.537409 21 22 23 24 25 21 C 0.000000 22 C 1.383547 0.000000 23 C 2.405774 1.398137 0.000000 24 C 2.783753 2.421358 1.397290 0.000000 25 C 2.409873 2.784254 2.406120 1.384496 0.000000 26 C 8.034013 9.073698 9.029877 7.929307 6.721983 27 C 8.706236 9.614022 9.372107 8.158229 7.074983 28 C 10.086398 10.995643 10.731468 9.496770 8.436401 29 C 10.841379 11.849571 11.711770 10.532560 9.391711 30 C 10.317497 11.424454 11.448603 10.364316 9.135986 31 C 8.963633 10.093229 10.176589 9.143375 7.884545 32 H 7.908229 8.345717 8.070161 7.313992 6.819347 33 H 9.086444 10.043003 10.100667 9.207679 8.160113 34 H 5.110598 6.000404 5.843470 4.730515 3.544074 35 H 6.797134 8.065635 8.394359 7.543112 6.170722 36 H 2.929235 4.246151 5.260158 5.270571 4.274686 37 H 1.083939 2.131898 3.383581 3.867478 3.396644 38 H 2.145144 1.083671 2.154630 3.402780 3.867899 39 H 3.867524 3.402955 2.153835 1.083779 2.146002 40 H 3.390466 3.867063 3.388482 2.140851 1.082829 41 H 8.268570 9.062129 8.688580 7.421823 6.439437 42 H 11.918190 12.915691 12.749600 11.550016 10.430547 43 H 11.040655 12.199694 12.307537 11.270040 10.009252 44 H 7.079404 8.231788 8.542973 7.774217 6.545429 45 H 5.409832 6.504020 6.799972 6.087770 4.905463 46 H 6.455973 7.445158 7.325120 6.171528 4.940169 47 H 6.780974 7.939087 8.094262 7.132088 5.818501 48 H 7.837477 8.942317 8.944908 7.837681 6.554632 26 27 28 29 30 26 C 0.000000 27 C 1.392482 0.000000 28 C 2.402480 1.383740 0.000000 29 C 2.822705 2.427058 1.382981 0.000000 30 C 2.441676 2.784434 2.377722 1.389087 0.000000 31 C 1.392708 2.374779 2.713847 2.389289 1.382090 32 H 5.636078 5.626188 6.448289 7.209758 7.218482 33 H 3.156119 3.668390 4.073270 4.070852 3.604892 34 H 3.200742 3.616821 4.999375 5.880476 5.636601 35 H 2.761514 4.036147 4.987957 5.044725 4.092905 36 H 7.309142 8.320362 9.602253 10.029283 9.214019 37 H 8.332758 9.145342 10.511104 11.152039 10.504031 38 H 10.049006 10.635017 12.018331 12.842168 12.370574 39 H 8.153947 8.199093 9.485361 10.613851 10.586886 40 H 5.908183 6.144637 7.484135 8.489280 8.326022 41 H 2.145451 1.081265 2.144177 3.400269 3.865578 42 H 3.905544 3.401216 2.143683 1.083104 2.163320 43 H 3.407131 3.867170 3.375861 2.163682 1.083351 44 H 2.736813 3.983896 4.915674 4.970238 4.035677 45 H 3.460827 4.489124 5.708390 6.128282 5.421859 46 H 3.319237 3.648627 4.728620 5.435135 5.219241 47 H 4.008741 4.724583 5.635172 5.959410 5.408195 48 H 2.672710 3.194664 3.928435 4.238996 3.853895 31 32 33 34 35 31 C 0.000000 32 H 6.479582 0.000000 33 H 3.110491 4.160719 0.000000 34 H 4.435260 5.004258 4.963470 0.000000 35 H 2.826651 7.126670 4.787756 3.488652 0.000000 36 H 7.859242 8.776904 8.579352 5.238264 5.210910 37 H 9.128458 8.368869 9.262363 5.638385 6.806341 38 H 11.024024 9.097497 10.879045 7.022600 8.932078 39 H 9.441512 7.361918 9.481803 5.015560 8.082077 40 H 7.132978 6.460951 7.579627 2.761198 5.632350 41 H 3.363302 5.287662 4.226562 3.181183 4.520069 42 H 3.383810 7.990076 4.835331 6.933109 6.051085 43 H 2.132323 8.004936 4.109155 6.554700 4.561366 44 H 2.796542 5.157816 2.685508 3.643003 2.565551 45 H 4.097409 4.597514 3.787750 2.557396 3.027033 46 H 4.243201 7.407968 6.248630 2.658577 3.059962 47 H 4.431321 8.591741 6.840922 3.888734 2.515750 48 H 3.072379 7.890186 5.747322 3.759570 2.474105 36 37 38 39 40 36 H 0.000000 37 H 2.317295 0.000000 38 H 4.708965 2.456572 0.000000 39 H 6.282070 4.951219 4.297202 0.000000 40 H 4.743695 4.291823 4.950718 2.470750 0.000000 41 H 8.223939 8.818989 10.105466 7.360026 5.463129 42 H 11.090591 12.234333 13.913447 11.590398 9.507904 43 H 9.720297 11.143257 13.113876 11.545551 9.241800 44 H 6.059247 7.089617 9.035988 8.288959 6.108722 45 H 4.862107 5.511965 7.320081 6.658088 4.598417 46 H 5.800963 6.886647 8.469490 6.398488 4.060831 47 H 5.351817 6.962285 8.867729 7.551506 5.160860 48 H 6.692124 8.111148 9.929833 8.105391 5.719367 41 42 43 44 45 41 H 0.000000 42 H 4.282522 0.000000 43 H 4.948418 2.524936 0.000000 44 H 4.474409 5.969214 4.509570 0.000000 45 H 4.571997 7.185989 6.067202 1.770542 0.000000 46 H 3.489734 6.389216 6.052991 4.763408 4.408635 47 H 4.893136 6.872941 5.986988 4.913463 4.827244 48 H 3.557039 5.134350 4.549063 4.419959 4.743721 46 47 48 46 H 0.000000 47 H 1.773393 0.000000 48 H 1.772165 1.768378 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301292 0.0724551 0.0654695 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5054498697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000152 0.000316 -0.000399 Rot= 1.000000 -0.000011 0.000005 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 252. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2570 449. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553897 A.U. after 7 cycles NFock= 7 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 -0.000008456 0.000027213 0.000006991 2 9 0.000004192 -0.000013291 -0.000002286 3 9 0.000012461 -0.000004299 -0.000005177 4 8 0.000006699 -0.000011610 -0.000014081 5 7 0.000008113 0.000034374 -0.000017535 6 7 0.000004598 -0.000004875 0.000012966 7 7 0.000005479 0.000025979 -0.000015765 8 7 -0.000014097 -0.000005205 0.000015794 9 7 0.000033722 0.000026839 0.000015541 10 6 -0.000023964 -0.000032276 0.000008907 11 6 0.000016532 -0.000003890 0.000000175 12 6 -0.000008518 -0.000027661 0.000011161 13 6 0.000011683 0.000029989 -0.000018775 14 6 -0.000046235 -0.000029364 -0.000016610 15 6 0.000023990 0.000006670 -0.000001346 16 6 0.000016647 -0.000000089 -0.000013728 17 6 0.000000482 -0.000012250 -0.000025995 18 6 0.000011083 0.000005863 0.000009439 19 6 -0.000053333 -0.000063064 -0.000019805 20 6 0.000002230 0.000000587 0.000004605 21 6 -0.000006364 -0.000001857 -0.000018962 22 6 0.000025467 -0.000009524 0.000012960 23 6 0.000006783 0.000033392 0.000003872 24 6 0.000017607 -0.000008173 0.000012690 25 6 -0.000016948 0.000005963 0.000001073 26 6 -0.000019994 0.000002766 0.000018141 27 6 -0.000004257 0.000009585 -0.000009303 28 6 0.000001123 0.000000328 0.000021084 29 6 -0.000015257 -0.000001677 0.000003256 30 6 0.000003743 0.000003767 -0.000014188 31 6 0.000006395 -0.000001262 0.000032600 32 1 -0.000000427 0.000000634 -0.000002554 33 1 -0.000007804 -0.000000504 0.000006570 34 1 0.000013022 0.000004546 0.000010839 35 1 -0.000003573 -0.000001971 0.000002317 36 1 0.000001871 -0.000001037 -0.000004076 37 1 0.000001888 -0.000004194 -0.000003378 38 1 0.000003163 -0.000000429 -0.000006433 39 1 -0.000006663 0.000002776 0.000003634 40 1 -0.000006855 0.000000722 0.000001256 41 1 0.000006639 -0.000005680 -0.000003179 42 1 0.000000501 0.000002102 -0.000001818 43 1 0.000004119 0.000000569 0.000000222 44 1 0.000009226 0.000002678 -0.000003181 45 1 0.000002658 0.000011344 0.000000006 46 1 -0.000009444 -0.000003453 -0.000005337 47 1 -0.000007656 0.000001099 -0.000000660 48 1 -0.000002269 0.000007853 0.000008070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063064 RMS 0.000014810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074170 RMS 0.000009474 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.61D-07 DEPred=-4.29D-07 R= 6.08D-01 Trust test= 6.08D-01 RLast= 5.95D-03 DXMaxT set to 9.23D-02 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00301 0.00334 0.00754 0.00962 Eigenvalues --- 0.01061 0.01115 0.01293 0.01566 0.01613 Eigenvalues --- 0.01808 0.01812 0.01970 0.02116 0.02126 Eigenvalues --- 0.02149 0.02181 0.02184 0.02212 0.02213 Eigenvalues --- 0.02226 0.02228 0.02238 0.02244 0.02248 Eigenvalues --- 0.02263 0.02271 0.02277 0.02291 0.02302 Eigenvalues --- 0.02322 0.02402 0.02485 0.02529 0.02573 Eigenvalues --- 0.03098 0.04412 0.04559 0.04771 0.05127 Eigenvalues --- 0.05417 0.05543 0.05617 0.05853 0.06071 Eigenvalues --- 0.06955 0.08034 0.08374 0.09610 0.12752 Eigenvalues --- 0.15607 0.15842 0.15971 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16021 0.16119 0.16330 0.17285 Eigenvalues --- 0.18723 0.19221 0.20827 0.22002 0.22033 Eigenvalues --- 0.22351 0.22895 0.23179 0.23499 0.23682 Eigenvalues --- 0.23793 0.24329 0.24667 0.24899 0.24991 Eigenvalues --- 0.24994 0.25017 0.25177 0.25345 0.25855 Eigenvalues --- 0.26360 0.27813 0.28977 0.29617 0.30525 Eigenvalues --- 0.30730 0.32792 0.33410 0.34573 0.34648 Eigenvalues --- 0.34698 0.34747 0.34943 0.35043 0.35392 Eigenvalues --- 0.35470 0.35533 0.35575 0.35596 0.35614 Eigenvalues --- 0.35652 0.35839 0.35932 0.36097 0.36287 Eigenvalues --- 0.38479 0.40105 0.40311 0.42179 0.42793 Eigenvalues --- 0.43347 0.43519 0.44461 0.46081 0.46572 Eigenvalues --- 0.47018 0.47084 0.47230 0.47331 0.47674 Eigenvalues --- 0.48211 0.48569 0.49245 0.50577 0.52338 Eigenvalues --- 0.52413 0.53234 0.54072 0.55961 0.60148 Eigenvalues --- 0.64449 0.65095 1.29797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.83701309D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92018 0.29160 -0.06289 -0.08018 -0.05046 RFO-DIIS coefs: -0.04211 0.01160 0.00569 0.00431 0.00226 Iteration 1 RMS(Cart)= 0.00101893 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27887 0.00000 -0.00003 0.00002 -0.00001 3.27886 R2 3.24786 -0.00000 0.00000 -0.00001 -0.00001 3.24785 R3 2.56510 -0.00001 0.00002 -0.00003 -0.00000 2.56510 R4 2.54278 0.00001 -0.00004 0.00004 0.00000 2.54278 R5 2.65790 0.00002 -0.00009 0.00011 0.00002 2.65792 R6 1.84583 0.00001 -0.00002 0.00001 -0.00001 1.84582 R7 2.55561 -0.00000 0.00002 -0.00005 -0.00003 2.55558 R8 2.53983 -0.00000 -0.00000 0.00003 0.00002 2.53985 R9 2.73725 0.00001 -0.00003 0.00006 0.00003 2.73728 R10 2.48968 -0.00002 0.00002 -0.00003 -0.00002 2.48966 R11 2.56697 0.00002 -0.00001 0.00006 0.00004 2.56701 R12 2.49235 -0.00000 0.00003 -0.00004 -0.00002 2.49233 R13 2.45732 0.00001 0.00002 0.00001 0.00003 2.45735 R14 2.61086 -0.00000 0.00000 -0.00001 -0.00001 2.61085 R15 2.18690 0.00002 -0.00000 0.00002 0.00002 2.18692 R16 2.04275 -0.00000 0.00002 -0.00002 -0.00001 2.04275 R17 2.04163 0.00000 0.00000 -0.00001 -0.00000 2.04163 R18 2.93248 0.00000 0.00002 0.00001 0.00003 2.93251 R19 2.05937 -0.00000 -0.00002 -0.00001 -0.00002 2.05935 R20 2.05854 -0.00000 0.00000 -0.00001 -0.00001 2.05853 R21 2.95411 0.00003 0.00002 0.00010 0.00012 2.95424 R22 2.88283 -0.00004 0.00007 -0.00010 -0.00003 2.88280 R23 2.90105 -0.00001 -0.00000 -0.00002 -0.00002 2.90103 R24 2.84761 -0.00000 0.00004 -0.00007 -0.00003 2.84758 R25 2.06327 0.00000 -0.00000 -0.00002 -0.00002 2.06325 R26 2.06212 -0.00001 -0.00000 -0.00001 -0.00001 2.06211 R27 2.06339 0.00001 -0.00001 0.00001 -0.00000 2.06339 R28 2.06215 -0.00001 0.00002 -0.00002 -0.00001 2.06214 R29 2.57680 -0.00000 -0.00000 0.00001 0.00001 2.57680 R30 2.03950 -0.00000 0.00001 -0.00001 -0.00000 2.03950 R31 2.78475 0.00001 -0.00001 0.00005 0.00003 2.78478 R32 2.71020 -0.00000 -0.00001 -0.00002 -0.00003 2.71017 R33 2.64371 -0.00001 0.00002 -0.00001 0.00002 2.64372 R34 2.64217 -0.00001 0.00003 -0.00001 0.00002 2.64219 R35 2.61452 0.00002 -0.00003 0.00005 0.00001 2.61454 R36 2.04835 -0.00000 0.00000 -0.00002 -0.00001 2.04833 R37 2.64210 -0.00002 0.00004 -0.00003 0.00001 2.64211 R38 2.04784 -0.00001 0.00001 -0.00002 -0.00001 2.04783 R39 2.64050 -0.00001 0.00001 -0.00001 0.00001 2.64050 R40 2.61632 0.00002 -0.00003 0.00004 0.00001 2.61633 R41 2.04805 -0.00001 0.00001 -0.00002 -0.00001 2.04804 R42 2.04625 -0.00000 0.00000 -0.00001 -0.00001 2.04624 R43 2.63141 0.00000 -0.00000 0.00001 0.00001 2.63142 R44 2.63184 -0.00003 0.00002 -0.00006 -0.00004 2.63180 R45 2.61489 -0.00001 0.00003 -0.00003 -0.00001 2.61488 R46 2.04330 0.00001 -0.00001 0.00002 0.00001 2.04331 R47 2.61345 0.00001 0.00000 0.00002 0.00002 2.61348 R48 2.62499 -0.00000 -0.00000 -0.00001 -0.00002 2.62498 R49 2.04677 0.00000 0.00000 0.00001 0.00001 2.04678 R50 2.61177 0.00001 -0.00002 0.00003 0.00001 2.61178 R51 2.04724 -0.00000 0.00000 -0.00001 -0.00001 2.04723 A1 1.56226 -0.00001 0.00006 -0.00009 -0.00002 1.56224 A2 1.86441 0.00002 -0.00014 0.00027 0.00013 1.86454 A3 1.90971 0.00001 -0.00010 0.00014 0.00004 1.90974 A4 2.11187 -0.00002 0.00016 -0.00020 -0.00004 2.11183 A5 2.26126 0.00001 -0.00005 0.00006 0.00001 2.26127 A6 1.79114 -0.00001 0.00019 -0.00024 -0.00005 1.79109 A7 1.78792 -0.00002 0.00015 -0.00020 -0.00005 1.78788 A8 1.96079 0.00001 -0.00000 -0.00001 -0.00002 1.96077 A9 2.00679 0.00002 -0.00022 0.00027 0.00006 2.00684 A10 2.12448 -0.00001 0.00010 -0.00013 -0.00003 2.12445 A11 2.15190 -0.00001 0.00011 -0.00014 -0.00003 2.15188 A12 1.92922 0.00000 -0.00003 0.00003 0.00000 1.92922 A13 2.14579 -0.00001 -0.00002 -0.00004 -0.00006 2.14573 A14 2.20814 0.00001 0.00005 0.00001 0.00006 2.20820 A15 1.96760 0.00000 -0.00007 0.00005 -0.00002 1.96758 A16 1.89874 -0.00001 -0.00000 -0.00006 -0.00006 1.89867 A17 1.85607 -0.00000 0.00012 -0.00004 0.00008 1.85615 A18 1.92631 0.00000 -0.00004 0.00002 -0.00002 1.92629 A19 1.91585 0.00001 0.00004 0.00003 0.00006 1.91591 A20 1.89688 -0.00000 -0.00004 -0.00000 -0.00004 1.89684 A21 1.91581 -0.00000 0.00003 0.00002 0.00004 1.91585 A22 1.92461 0.00001 -0.00004 0.00009 0.00005 1.92467 A23 1.86922 -0.00000 0.00001 0.00004 0.00005 1.86927 A24 1.91230 0.00001 0.00004 -0.00002 0.00002 1.91232 A25 1.91380 -0.00000 -0.00001 -0.00010 -0.00011 1.91370 A26 1.92771 -0.00001 -0.00004 -0.00003 -0.00006 1.92765 A27 1.94719 -0.00001 -0.00008 0.00006 -0.00002 1.94717 A28 1.93303 0.00001 0.00005 -0.00014 -0.00009 1.93294 A29 1.88244 -0.00000 -0.00001 0.00007 0.00005 1.88250 A30 1.90803 0.00001 0.00003 0.00011 0.00014 1.90817 A31 1.90184 -0.00000 -0.00002 -0.00001 -0.00003 1.90181 A32 1.89005 -0.00001 0.00005 -0.00009 -0.00004 1.89000 A33 1.92307 0.00002 -0.00006 0.00016 0.00010 1.92317 A34 1.92654 -0.00000 0.00001 -0.00005 -0.00004 1.92649 A35 1.93356 -0.00002 0.00004 -0.00011 -0.00008 1.93349 A36 1.89623 -0.00000 0.00001 -0.00000 0.00001 1.89624 A37 1.89514 0.00000 -0.00001 0.00004 0.00003 1.89517 A38 1.88836 0.00000 0.00002 -0.00004 -0.00002 1.88834 A39 1.98318 -0.00000 -0.00004 0.00006 0.00002 1.98320 A40 2.14107 -0.00003 0.00014 -0.00013 0.00001 2.14109 A41 2.15856 0.00003 -0.00010 0.00006 -0.00003 2.15853 A42 1.92818 0.00002 -0.00007 0.00010 0.00003 1.92822 A43 2.10987 -0.00001 0.00003 -0.00006 -0.00003 2.10985 A44 2.24491 -0.00001 0.00004 -0.00005 -0.00001 2.24490 A45 1.99028 -0.00002 0.00005 -0.00007 -0.00002 1.99027 A46 2.08623 0.00001 -0.00003 0.00005 0.00002 2.08625 A47 2.20660 0.00000 -0.00002 0.00002 -0.00000 2.20660 A48 2.11263 0.00001 -0.00001 0.00003 0.00002 2.11266 A49 2.09396 0.00000 -0.00002 0.00001 -0.00001 2.09394 A50 2.07659 -0.00001 0.00003 -0.00004 -0.00001 2.07658 A51 2.10766 0.00001 -0.00002 0.00002 0.00001 2.10766 A52 2.09779 -0.00000 0.00002 -0.00002 0.00000 2.09779 A53 2.07761 -0.00000 -0.00000 -0.00000 -0.00001 2.07760 A54 2.08974 0.00000 -0.00001 -0.00001 -0.00002 2.08972 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0.00007 -1.03272 D44 1.03263 -0.00001 0.00014 -0.00015 -0.00001 1.03263 D45 1.01068 -0.00001 0.00006 0.00007 0.00013 1.01081 D46 3.14038 0.00000 0.00007 0.00015 0.00023 3.14060 D47 -1.07739 -0.00000 0.00014 0.00001 0.00015 -1.07724 D48 -0.01098 -0.00000 -0.00031 -0.00007 -0.00038 -0.01136 D49 -3.13637 -0.00000 -0.00051 0.00011 -0.00039 -3.13676 D50 2.06685 -0.00001 -0.00027 -0.00008 -0.00035 2.06649 D51 -1.05853 -0.00001 -0.00047 0.00010 -0.00037 -1.05890 D52 -2.10721 -0.00001 -0.00025 -0.00019 -0.00043 -2.10764 D53 1.05059 -0.00001 -0.00045 -0.00001 -0.00045 1.05014 D54 1.00192 0.00001 -0.00001 0.00027 0.00026 1.00217 D55 3.09628 0.00001 -0.00004 0.00034 0.00030 3.09658 D56 -1.09560 0.00000 0.00002 0.00019 0.00020 -1.09540 D57 -1.14213 -0.00000 -0.00004 0.00033 0.00029 -1.14183 D58 0.95223 0.00000 -0.00006 0.00040 0.00034 0.95258 D59 3.04354 -0.00001 -0.00001 0.00025 0.00024 3.04378 D60 3.07848 -0.00000 -0.00009 0.00038 0.00029 3.07877 D61 -1.11034 0.00000 -0.00012 0.00045 0.00033 -1.11000 D62 0.98096 -0.00000 -0.00007 0.00030 0.00023 0.98120 D63 2.38580 -0.00001 -0.00089 0.00003 -0.00086 2.38494 D64 -0.78691 -0.00001 -0.00060 -0.00027 -0.00087 -0.78778 D65 -1.74492 -0.00000 -0.00094 0.00009 -0.00085 -1.74578 D66 1.36555 -0.00000 -0.00065 -0.00021 -0.00086 1.36469 D67 0.32501 -0.00000 -0.00092 0.00008 -0.00084 0.32416 D68 -2.84770 -0.00000 -0.00063 -0.00022 -0.00085 -2.84855 D69 -0.01223 -0.00001 -0.00021 0.00029 0.00008 -0.01215 D70 -3.14046 -0.00001 -0.00010 0.00016 0.00006 -3.14040 D71 3.10650 -0.00000 -0.00010 0.00009 -0.00001 3.10650 D72 -0.02172 0.00000 0.00001 -0.00004 -0.00003 -0.02175 D73 2.84437 0.00000 0.00018 0.00011 0.00029 2.84466 D74 -0.29928 0.00000 0.00017 0.00012 0.00029 -0.29900 D75 -0.31125 0.00000 0.00007 0.00024 0.00031 -0.31094 D76 2.82828 0.00000 0.00006 0.00025 0.00031 2.82859 D77 3.12881 0.00000 -0.00002 0.00005 0.00003 3.12884 D78 -0.03071 0.00000 -0.00001 0.00007 0.00005 -0.03065 D79 -0.01074 0.00000 -0.00001 0.00004 0.00003 -0.01071 D80 3.11293 0.00000 -0.00000 0.00006 0.00005 3.11298 D81 -3.13201 -0.00000 0.00001 -0.00004 -0.00002 -3.13204 D82 0.00208 -0.00000 0.00001 -0.00004 -0.00003 0.00205 D83 0.00756 -0.00000 0.00000 -0.00003 -0.00002 0.00753 D84 -3.14154 -0.00000 0.00000 -0.00003 -0.00003 -3.14157 D85 0.00661 -0.00000 0.00000 -0.00004 -0.00003 0.00657 D86 3.13910 -0.00000 0.00002 -0.00002 0.00000 3.13910 D87 -3.11727 -0.00000 -0.00000 -0.00005 -0.00006 -3.11732 D88 0.01523 -0.00000 0.00001 -0.00003 -0.00002 0.01521 D89 3.13908 0.00000 0.00004 0.00003 0.00007 3.13914 D90 0.00081 0.00000 0.00001 0.00002 0.00003 0.00084 D91 0.00655 0.00000 0.00002 0.00000 0.00003 0.00658 D92 -3.13172 0.00000 -0.00001 -0.00000 -0.00001 -3.13172 D93 3.14098 -0.00000 -0.00005 -0.00001 -0.00006 3.14092 D94 0.00256 -0.00000 -0.00003 -0.00001 -0.00003 0.00252 D95 -0.00394 -0.00000 -0.00002 -0.00001 -0.00002 -0.00396 D96 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D97 -0.00031 0.00000 0.00001 0.00001 0.00002 -0.00029 D98 -3.13436 0.00000 0.00001 0.00001 0.00003 -3.13434 D99 3.13811 -0.00000 -0.00001 0.00000 -0.00001 3.13810 D100 0.00405 0.00000 -0.00001 0.00001 0.00000 0.00405 D101 -3.12624 0.00000 -0.00010 0.00008 -0.00002 -3.12625 D102 0.01432 0.00000 -0.00014 0.00017 0.00003 0.01435 D103 -0.00001 0.00000 0.00009 -0.00009 -0.00000 -0.00002 D104 3.14054 0.00000 0.00005 -0.00000 0.00005 3.14059 D105 -0.01233 -0.00001 0.00003 -0.00009 -0.00007 -0.01240 D106 3.12600 0.00000 0.00009 -0.00003 0.00005 3.12605 D107 -3.13827 -0.00001 -0.00017 0.00008 -0.00009 -3.13835 D108 0.00006 0.00000 -0.00011 0.00014 0.00003 0.00009 D109 3.14126 -0.00000 -0.00004 0.00004 0.00000 3.14127 D110 0.00000 -0.00000 0.00001 -0.00006 -0.00005 -0.00005 D111 0.00072 -0.00000 -0.00000 -0.00004 -0.00005 0.00067 D112 -3.14054 -0.00000 0.00004 -0.00015 -0.00011 -3.14065 D113 -3.14129 0.00000 -0.00004 0.00006 0.00002 -3.14127 D114 0.00012 -0.00000 0.00004 -0.00006 -0.00003 0.00009 D115 -0.00003 0.00000 -0.00008 0.00016 0.00008 0.00005 D116 3.14137 0.00000 -0.00001 0.00004 0.00003 3.14141 D117 0.00007 -0.00000 0.00006 -0.00011 -0.00004 0.00002 D118 -3.14096 0.00000 0.00009 -0.00012 -0.00003 -3.14100 D119 -3.14133 0.00000 -0.00001 0.00001 0.00000 -3.14133 D120 0.00082 0.00000 0.00002 -0.00000 0.00001 0.00084 D121 3.13828 0.00001 0.00009 0.00002 0.00011 3.13839 D122 -0.00008 -0.00000 0.00003 -0.00004 -0.00001 -0.00010 D123 -0.00386 0.00001 0.00006 0.00003 0.00009 -0.00376 D124 3.14096 -0.00000 0.00000 -0.00003 -0.00002 3.14094 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004424 0.000006 NO RMS Displacement 0.001019 0.000004 NO Predicted change in Energy=-1.389058D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977078 7.926696 6.671550 2 9 0 -1.995459 10.816035 2.821904 3 9 0 2.361906 9.384964 -0.059974 4 8 0 1.085445 8.420554 4.463887 5 7 0 1.126506 11.194220 5.091398 6 7 0 2.136030 10.916279 5.947247 7 7 0 2.711972 12.610805 4.572613 8 7 0 -0.491093 7.381708 6.489584 9 7 0 3.767190 4.254618 11.992812 10 6 0 3.058840 11.788927 5.597042 11 6 0 1.491441 12.203761 4.282654 12 6 0 -0.102532 10.427970 5.113479 13 6 0 -0.055334 9.191596 4.176841 14 6 0 -1.349866 8.337162 4.371980 15 6 0 -1.364497 7.114848 3.443296 16 6 0 -1.476452 7.878754 5.801841 17 6 0 -2.192998 7.230735 8.033439 18 6 0 -0.873650 7.014381 7.765338 19 6 0 2.984184 4.722712 11.280729 20 6 0 0.121701 6.431981 8.682788 21 6 0 -0.113924 6.374094 10.060584 22 6 0 0.818216 5.812413 10.914898 23 6 0 2.013631 5.303152 10.398723 24 6 0 2.264280 5.363172 9.025406 25 6 0 1.323011 5.924014 8.179051 26 6 0 0.066656 9.650706 2.727177 27 6 0 1.175962 9.299393 1.962298 28 6 0 1.278445 9.740042 0.654608 29 6 0 0.313207 10.529129 0.056005 30 6 0 -0.798737 10.887010 0.807699 31 6 0 -0.898407 10.445523 2.113587 32 1 0 4.013642 11.839705 6.101308 33 1 0 0.844371 12.606303 3.516829 34 1 0 0.921979 7.981971 5.321205 35 1 0 -2.207704 8.970795 4.138091 36 1 0 -2.743140 7.005514 8.934225 37 1 0 -1.026749 6.785985 10.475318 38 1 0 0.629099 5.773515 11.981226 39 1 0 3.191700 4.968630 8.626913 40 1 0 1.512118 5.965523 7.113677 41 1 0 1.952999 8.684195 2.394609 42 1 0 0.432527 10.852762 -0.970713 43 1 0 -1.589033 11.502674 0.395352 44 1 0 -0.928973 11.082163 4.836701 45 1 0 -0.243697 10.104421 6.144025 46 1 0 -0.480077 6.499595 3.616590 47 1 0 -2.253414 6.508066 3.627366 48 1 0 -1.373603 7.423837 2.396757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912396 0.000000 3 F 8.714626 5.416624 0.000000 4 O 4.649921 4.233959 4.798412 0.000000 5 N 5.478413 3.878182 5.597879 2.844060 0.000000 6 N 5.967085 5.181411 6.203439 3.087512 1.352357 7 N 7.662356 5.333487 5.655923 4.496178 2.188504 8 N 2.551519 5.244959 7.419524 2.769137 4.371132 9 N 9.342652 12.663565 13.174404 9.012851 10.137101 10 C 7.245945 5.847551 6.185999 4.065005 2.084051 11 C 6.630820 4.027164 5.249928 3.809243 1.344030 12 C 4.116670 2.997513 5.824597 2.421359 1.448504 13 C 4.044767 2.870321 4.881704 1.406513 2.498733 14 C 2.846809 2.994051 5.875147 2.438471 3.848736 15 C 3.698802 3.805658 5.595749 2.957818 5.055948 16 C 1.735099 4.216280 7.166766 2.940576 4.274628 17 C 1.718687 6.328784 9.533687 4.990548 5.948440 18 C 2.540296 6.336291 8.793406 4.088393 5.349920 19 C 8.188205 11.553232 12.277434 7.984271 9.145448 20 C 3.985184 7.619204 9.496026 4.762599 6.048690 21 C 4.700402 8.698823 10.845311 6.078610 7.033143 22 C 6.072929 9.922176 11.644480 6.963430 7.935493 23 C 6.758845 10.191804 11.232401 6.767718 7.978683 24 C 6.291592 9.293144 9.936220 5.616466 7.125453 25 C 4.977355 7.977665 8.996610 4.482364 6.111243 26 C 5.272059 2.370503 3.620359 2.359526 3.015834 27 C 6.427215 3.618983 2.345926 2.653017 3.658426 28 C 7.589551 4.071042 1.345583 4.035951 4.671490 29 C 7.833522 3.614201 2.349411 4.946904 5.143829 30 C 6.920505 2.343972 3.605365 4.795963 4.706486 31 C 5.607173 1.357393 4.059408 3.682401 3.678067 32 H 8.031624 6.921827 6.834865 4.790206 3.126039 33 H 6.815751 3.428208 5.047124 4.298317 2.133740 34 H 4.126638 4.773874 5.744464 0.976765 3.226947 35 H 2.846137 2.276468 6.219053 3.354660 4.119390 36 H 2.454180 7.241517 10.612204 6.053455 6.876536 37 H 4.424213 8.703704 11.367940 6.578031 7.283931 38 H 6.770034 10.780004 12.689983 7.982822 8.780729 39 H 7.115296 9.736370 9.780316 5.803695 7.451367 40 H 4.918796 7.365452 7.992245 3.637391 5.619394 41 H 6.570517 4.507510 2.585200 2.259218 3.775710 42 H 8.865182 4.503377 2.589668 5.989726 6.111251 43 H 7.355607 2.554371 4.505767 5.762402 5.433428 44 H 4.185496 2.295130 6.139039 3.358725 2.074228 45 H 3.534423 3.822507 6.767303 2.724866 2.042828 46 H 4.195761 4.643228 5.469857 2.618942 5.176454 47 H 3.435587 4.390206 6.570707 3.937685 5.960478 48 H 4.593240 3.474833 4.882169 3.363538 5.265683 6 7 8 9 10 6 N 0.000000 7 N 2.256711 0.000000 8 N 4.437240 6.424784 0.000000 9 N 9.142607 11.224914 7.628708 0.000000 10 C 1.317474 1.358402 5.729069 9.908252 0.000000 11 C 2.200903 1.318884 5.661552 11.305505 2.087209 12 C 2.438191 3.602602 3.365167 10.020491 3.475675 13 C 3.303172 4.416515 2.968899 10.003742 4.296648 14 C 4.613544 5.899390 2.476818 10.046317 5.731680 15 C 5.742328 6.935308 3.180238 10.373492 6.786129 16 C 4.722048 6.437873 1.300376 8.885846 5.991684 17 C 6.056065 8.061092 2.302774 7.749693 7.368511 18 C 5.252470 7.373611 1.381604 6.857493 6.554562 19 C 8.217401 10.358327 6.488674 1.157269 9.068698 20 C 5.625801 7.860083 2.467315 5.383934 6.844377 21 C 6.527885 8.774969 3.729556 4.825839 7.701303 22 C 7.243179 9.488363 4.874463 3.505006 8.307751 23 C 7.165041 9.371928 5.086788 2.591430 8.137191 24 C 6.350473 8.517980 4.254052 3.506156 7.326345 25 C 5.528531 7.723262 2.875786 4.827595 6.639057 26 C 4.031481 4.377844 4.428898 11.343002 4.664899 27 C 4.406344 4.487596 5.191618 11.522822 4.791072 28 C 5.489173 5.064291 6.537579 12.838948 5.638740 29 C 6.178940 5.521521 7.207225 13.920734 6.310997 30 C 5.918502 5.428731 6.683233 13.781984 6.215478 31 C 4.911860 4.875458 5.357445 12.557635 5.440496 32 H 2.098065 2.150779 6.349577 9.607502 1.080976 33 H 3.229783 2.145375 6.157688 12.252992 3.146310 34 H 3.236667 5.019020 1.929300 8.154675 4.374377 35 H 5.091756 6.135283 3.316847 10.937931 6.148731 36 H 6.929821 8.955511 3.345072 7.701090 8.226834 37 H 6.896806 9.096620 4.065451 5.629605 8.094384 38 H 8.070178 10.294389 5.830887 3.486373 9.102013 39 H 6.608297 8.664314 4.894292 3.488592 7.464197 40 H 5.124433 7.215014 2.531388 5.640789 6.213258 41 H 4.199636 4.553901 4.943569 10.725574 4.595413 42 H 7.124896 6.246203 8.279934 14.923420 7.135078 43 H 6.711445 6.097221 7.438245 14.687563 6.981565 44 H 3.264211 3.957647 4.076411 10.948938 4.120715 45 H 2.522090 4.181779 2.755682 9.193243 3.747467 46 H 5.637648 6.960607 3.005385 9.656101 6.665070 47 H 6.639384 7.924139 3.472941 10.550184 7.745138 48 H 6.092672 6.952043 4.187103 11.338252 6.995884 11 12 13 14 15 11 C 0.000000 12 C 2.526748 0.000000 13 C 3.387750 1.551818 0.000000 14 C 4.799125 2.545023 1.563314 0.000000 15 C 5.895586 3.919035 2.562201 1.535161 0.000000 16 C 5.460953 2.976576 2.526610 1.506872 2.481697 17 C 7.237021 4.808173 4.825758 3.916801 4.665754 18 C 6.682246 4.390851 4.276356 3.673065 4.350985 19 C 10.352171 8.950573 8.926076 8.920709 9.276782 20 C 7.385852 5.362665 5.286812 4.937437 5.488840 21 C 8.363414 6.395928 6.523817 6.143403 6.775039 22 C 9.235217 7.470449 7.588372 7.340621 7.892111 23 C 9.235658 7.660007 7.623151 7.539228 7.941785 24 C 8.359703 6.823280 6.598941 6.600078 6.884500 25 C 7.392259 5.631653 5.347393 5.240356 5.573881 26 C 3.311738 2.515393 1.525512 2.537185 2.998599 27 C 3.730808 3.583040 2.536121 3.621086 3.663267 28 C 4.390671 4.718249 3.806032 4.763922 4.653339 29 C 4.696508 5.075541 4.348115 5.118415 5.093697 30 C 4.365096 4.385791 3.844242 4.416965 4.636342 31 C 3.675273 3.103720 2.557366 3.122394 3.616457 32 H 3.130741 4.462252 5.222319 6.635179 7.636339 33 H 1.080384 2.862002 3.592396 4.875606 5.919508 34 H 4.384790 2.660016 1.930778 2.487663 3.083248 35 H 4.914941 2.739797 2.164013 1.091825 2.153666 36 H 8.160304 5.769238 5.885232 4.952633 5.662412 37 H 8.604805 6.547332 6.811860 6.305655 7.047805 38 H 10.067756 8.328576 8.547523 8.269776 8.869602 39 H 8.608751 7.280150 6.941169 7.076530 7.227383 40 H 6.850601 5.149885 4.635672 4.618714 4.802869 41 H 4.020584 3.828605 2.732619 3.865145 3.816854 42 H 5.526696 6.122429 5.430911 6.168431 6.056795 43 H 5.009188 5.062153 4.689666 5.088344 5.347279 44 H 2.724584 1.089761 2.184698 2.815697 4.227392 45 H 3.298884 1.089329 2.176820 2.736231 4.181827 46 H 6.071905 4.220823 2.782293 2.168824 1.091222 47 H 6.847940 4.711738 3.512095 2.171737 1.091898 48 H 5.883261 4.245116 2.833990 2.176289 1.091239 16 17 18 19 20 16 C 0.000000 17 C 2.431747 0.000000 18 C 2.228415 1.363586 0.000000 19 C 7.737964 6.605928 5.700228 0.000000 20 C 3.598208 2.533278 1.473644 4.226666 0.000000 21 C 4.717772 3.027491 2.501060 3.716731 1.398997 22 C 5.973158 4.402483 3.771852 2.452080 2.418949 23 C 6.320263 5.196718 4.266077 1.434161 2.792505 24 C 5.541895 4.933469 3.763092 2.452536 2.418756 25 C 4.160424 3.753804 2.487041 3.717934 1.398186 26 C 3.869697 6.254495 5.763458 10.293704 6.769972 27 C 4.878075 7.244860 6.564866 10.537971 7.382311 28 C 6.127631 8.531980 7.913484 11.874241 8.759737 29 C 6.575865 8.988878 8.555460 12.916773 9.552208 30 C 5.869444 8.217277 7.963141 12.727664 9.094588 31 C 4.530526 6.859700 6.611781 11.483100 7.765536 32 H 6.776426 7.968571 7.066708 8.862154 7.145259 33 H 5.740839 7.649975 7.229870 11.269781 8.082800 34 H 2.448293 4.198054 3.183442 7.098689 3.787236 35 H 2.120224 4.266353 4.331765 9.798939 5.703156 36 H 3.489824 1.079256 2.204851 6.596932 2.932487 37 H 4.820556 2.742392 2.723893 4.581852 2.158106 38 H 6.859312 5.066827 4.644535 2.672322 3.401576 39 H 6.183971 5.870631 4.631898 2.673252 3.401383 40 H 3.783241 4.021767 2.686383 4.590848 2.147778 41 H 4.900929 7.148304 6.294677 9.783651 6.925844 42 H 7.639138 10.054214 9.631088 13.935075 10.622147 43 H 6.509654 8.772378 8.658709 13.615199 9.865097 44 H 3.390142 5.162402 5.012667 9.863109 6.125398 45 H 2.567172 3.953193 3.545962 8.109731 4.479470 46 H 2.769506 4.793456 4.199050 8.596363 5.102262 47 H 2.685293 4.465354 4.391233 9.444252 5.586077 48 H 3.436877 5.699200 5.407335 10.257258 6.537117 21 22 23 24 25 21 C 0.000000 22 C 1.383555 0.000000 23 C 2.405773 1.398142 0.000000 24 C 2.783776 2.421384 1.397293 0.000000 25 C 2.409880 2.784266 2.406111 1.384503 0.000000 26 C 8.034155 9.073925 9.030202 7.929702 6.722319 27 C 8.706516 9.614368 9.372561 8.158785 7.075508 28 C 10.086659 10.995983 10.731928 9.497322 8.436900 29 C 10.841511 11.849810 11.712134 10.532993 9.392053 30 C 10.317523 11.424603 11.448870 10.364631 9.136190 31 C 8.963633 10.093344 10.176808 9.143638 7.884706 32 H 7.911104 8.349230 8.074301 7.318203 6.822895 33 H 9.087326 10.044355 10.102656 9.209968 8.162009 34 H 5.110781 6.000596 5.843712 4.730855 3.544474 35 H 6.797257 8.065773 8.394450 7.543172 6.170752 36 H 2.929190 4.246153 5.260196 5.270660 4.274753 37 H 1.083932 2.131893 3.383574 3.867495 3.396647 38 H 2.145144 1.083666 2.154643 3.402803 3.867906 39 H 3.867543 3.402980 2.153848 1.083775 2.146006 40 H 3.390458 3.867070 3.388478 2.140860 1.082823 41 H 8.268973 9.062571 8.689129 7.422503 6.440128 42 H 11.918330 12.915945 12.749986 11.550468 10.430901 43 H 11.040607 12.199786 12.307749 11.270286 10.009366 44 H 7.079490 8.232097 8.543534 7.774894 6.545933 45 H 5.410325 6.504631 6.800748 6.088657 4.906292 46 H 6.455609 7.444669 7.324438 6.170757 4.939481 47 H 6.780978 7.938953 8.093873 7.131562 5.818055 48 H 7.837283 8.942007 8.944391 7.837061 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392487 0.000000 28 C 2.402490 1.383737 0.000000 29 C 2.822689 2.427045 1.382993 0.000000 30 C 2.441670 2.784432 2.377742 1.389079 0.000000 31 C 1.392686 2.374765 2.713855 2.389276 1.382096 32 H 5.635173 5.624679 6.446428 7.208087 7.217265 33 H 3.156572 3.669083 4.073841 4.071128 3.604879 34 H 3.200817 3.616955 4.999501 5.880557 5.636653 35 H 2.761461 4.036242 4.987948 5.044484 4.092503 36 H 7.308860 8.320397 9.602231 10.028953 9.213422 37 H 8.332817 9.145527 10.511266 11.152071 10.503964 38 H 10.049197 10.635309 12.018621 12.842373 12.370701 39 H 8.154423 8.199745 9.486020 10.614393 10.587301 40 H 5.908579 6.145274 7.484729 8.489677 8.326250 41 H 2.145468 1.081272 2.144164 3.400260 3.865583 42 H 3.905534 3.401206 2.143687 1.083109 2.163315 43 H 3.407125 3.867165 3.375872 2.163668 1.083347 44 H 2.736867 3.983869 4.915678 4.970303 4.035828 45 H 3.460784 4.488914 5.708186 6.128173 5.421891 46 H 3.319558 3.649386 4.729295 5.435458 5.219274 47 H 4.008647 4.724890 5.635334 5.959120 5.407565 48 H 2.672539 3.194800 3.928517 4.238783 3.853459 31 32 33 34 35 31 C 0.000000 32 H 6.478726 0.000000 33 H 3.110520 4.160708 0.000000 34 H 4.435280 5.004902 4.964498 0.000000 35 H 2.826251 7.126711 4.787280 3.488904 0.000000 36 H 7.858613 8.777751 8.578301 5.238366 5.210750 37 H 9.128376 8.371236 9.262709 5.638511 6.806504 38 H 11.024120 9.100946 10.880228 7.022744 8.932235 39 H 9.441862 7.366542 9.484565 5.015931 8.082105 40 H 7.133157 6.464404 7.581765 2.761753 5.632304 41 H 3.363297 5.286124 4.227454 3.181365 4.520323 42 H 3.383805 7.988237 4.835551 6.933198 6.050826 43 H 2.132338 8.003842 4.108901 6.554735 4.560840 44 H 2.796711 5.157766 2.685110 3.643070 2.565362 45 H 4.097491 4.597605 3.787541 2.557465 3.027574 46 H 4.243155 7.408381 6.249480 2.658743 3.059982 47 H 4.430704 8.592017 6.840832 3.889037 2.515545 48 H 3.071902 7.889613 5.747340 3.759469 2.474075 36 37 38 39 40 36 H 0.000000 37 H 2.317145 0.000000 38 H 4.708931 2.456560 0.000000 39 H 6.282171 4.951232 4.297229 0.000000 40 H 4.743753 4.291810 4.950719 2.470765 0.000000 41 H 8.224248 8.819295 10.105839 7.360803 5.463987 42 H 11.090264 12.234369 13.913666 11.590966 9.508311 43 H 9.719504 11.143116 13.113956 11.545897 9.241919 44 H 6.058050 7.089479 9.036237 8.289810 6.109300 45 H 4.861651 5.512285 7.320617 6.659057 4.599303 46 H 5.801263 6.886438 8.469037 6.397589 4.060011 47 H 5.352573 6.962499 8.867661 7.550802 5.160227 48 H 6.692466 8.111123 9.929573 8.104621 5.718688 41 42 43 44 45 41 H 0.000000 42 H 4.282512 0.000000 43 H 4.948418 2.524921 0.000000 44 H 4.474352 5.969285 4.509777 0.000000 45 H 4.571722 7.185875 6.067313 1.770503 0.000000 46 H 3.490784 6.389542 6.052847 4.763414 4.408920 47 H 4.893786 6.872626 5.986103 4.913146 4.827661 48 H 3.557357 5.134149 4.548510 4.419771 4.743863 46 47 48 46 H 0.000000 47 H 1.773390 0.000000 48 H 1.772175 1.768362 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301404 0.0724444 0.0654662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4791343973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000472 0.000262 -0.000174 Rot= 1.000000 -0.000005 -0.000002 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2412 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2784 369. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553902 A.U. after 7 cycles NFock= 7 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 0.000001538 0.000029270 0.000011591 2 9 0.000003754 0.000006165 -0.000006884 3 9 0.000008372 -0.000001674 -0.000005240 4 8 -0.000002828 -0.000003748 -0.000020535 5 7 -0.000023680 0.000027352 -0.000006976 6 7 0.000015841 0.000005898 -0.000004542 7 7 0.000006342 0.000003693 -0.000001039 8 7 -0.000019641 0.000010117 0.000009040 9 7 -0.000024616 -0.000032480 -0.000001929 10 6 0.000003049 -0.000014059 0.000016199 11 6 0.000002198 -0.000016560 0.000006209 12 6 0.000001193 -0.000032406 -0.000005220 13 6 -0.000011543 0.000028870 -0.000011486 14 6 -0.000013267 -0.000019712 -0.000000334 15 6 0.000013835 0.000009512 0.000004975 16 6 0.000031461 -0.000027754 -0.000017574 17 6 -0.000006265 -0.000022728 -0.000017675 18 6 0.000009568 0.000008907 0.000014955 19 6 0.000052253 0.000055793 0.000004823 20 6 0.000004427 -0.000000304 0.000003619 21 6 0.000002453 0.000001405 -0.000022112 22 6 0.000018269 -0.000012743 -0.000007207 23 6 -0.000032272 -0.000023278 0.000003658 24 6 -0.000000238 -0.000008066 0.000012231 25 6 -0.000018618 0.000012258 0.000006725 26 6 -0.000002468 -0.000010777 0.000011082 27 6 0.000002039 0.000003996 -0.000003129 28 6 -0.000011295 0.000000711 0.000021817 29 6 0.000001509 0.000000889 -0.000004582 30 6 0.000004059 0.000000446 -0.000007179 31 6 -0.000004862 -0.000001259 0.000021782 32 1 0.000002646 0.000002958 -0.000001571 33 1 -0.000004073 0.000002888 0.000001740 34 1 -0.000002734 0.000007859 0.000001758 35 1 0.000002740 0.000001154 0.000000221 36 1 0.000001024 -0.000001550 -0.000001577 37 1 -0.000001375 -0.000000330 -0.000001618 38 1 0.000002986 -0.000003209 -0.000003359 39 1 -0.000004981 -0.000000484 0.000003938 40 1 -0.000003994 0.000002128 -0.000002412 41 1 0.000003900 -0.000002578 -0.000001780 42 1 -0.000000732 0.000001305 0.000001132 43 1 0.000001023 0.000000996 -0.000000161 44 1 -0.000000460 0.000006488 -0.000008403 45 1 0.000006654 0.000004565 0.000005630 46 1 -0.000004902 -0.000000492 -0.000002806 47 1 -0.000007752 -0.000003102 0.000000316 48 1 -0.000000538 0.000003672 0.000003891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055793 RMS 0.000012946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067068 RMS 0.000007702 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= -4.31D-08 DEPred=-1.39D-07 R= 3.10D-01 Trust test= 3.10D-01 RLast= 4.05D-03 DXMaxT set to 9.23D-02 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00295 0.00324 0.00749 0.00960 Eigenvalues --- 0.01052 0.01117 0.01288 0.01599 0.01641 Eigenvalues --- 0.01811 0.01872 0.02024 0.02117 0.02124 Eigenvalues --- 0.02176 0.02183 0.02211 0.02213 0.02220 Eigenvalues --- 0.02226 0.02237 0.02242 0.02244 0.02261 Eigenvalues --- 0.02264 0.02274 0.02282 0.02299 0.02302 Eigenvalues --- 0.02390 0.02475 0.02526 0.02570 0.03076 Eigenvalues --- 0.03616 0.04420 0.04604 0.05111 0.05404 Eigenvalues --- 0.05510 0.05609 0.05778 0.06028 0.06407 Eigenvalues --- 0.06927 0.08131 0.08473 0.09596 0.12745 Eigenvalues --- 0.15348 0.15716 0.15975 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16022 0.16148 0.16484 0.17098 Eigenvalues --- 0.18708 0.19211 0.20768 0.22027 0.22116 Eigenvalues --- 0.22388 0.22878 0.23143 0.23535 0.23694 Eigenvalues --- 0.23870 0.24433 0.24732 0.24916 0.24972 Eigenvalues --- 0.24994 0.25018 0.25184 0.25854 0.25895 Eigenvalues --- 0.26857 0.27849 0.28972 0.29642 0.30592 Eigenvalues --- 0.30905 0.32688 0.33308 0.34568 0.34614 Eigenvalues --- 0.34697 0.34747 0.34995 0.35058 0.35371 Eigenvalues --- 0.35460 0.35532 0.35572 0.35580 0.35617 Eigenvalues --- 0.35652 0.35832 0.35938 0.36105 0.36231 Eigenvalues --- 0.38273 0.40207 0.40427 0.42176 0.42794 Eigenvalues --- 0.43391 0.43522 0.44795 0.46081 0.46690 Eigenvalues --- 0.47062 0.47086 0.47249 0.47344 0.47713 Eigenvalues --- 0.48164 0.48562 0.49716 0.50628 0.52346 Eigenvalues --- 0.52535 0.53234 0.53992 0.56048 0.60414 Eigenvalues --- 0.64450 0.65177 1.29680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.39322118D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73590 0.33951 0.02275 -0.03939 -0.07903 RFO-DIIS coefs: 0.00836 -0.00116 0.00275 0.00194 0.00837 Iteration 1 RMS(Cart)= 0.00023303 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27886 0.00000 0.00002 0.00001 0.00003 3.27889 R2 3.24785 -0.00000 -0.00001 0.00000 -0.00001 3.24784 R3 2.56510 -0.00001 0.00000 -0.00001 -0.00001 2.56509 R4 2.54278 0.00001 -0.00002 0.00003 0.00001 2.54279 R5 2.65792 -0.00001 -0.00003 0.00003 -0.00000 2.65792 R6 1.84582 -0.00000 -0.00003 0.00002 -0.00001 1.84581 R7 2.55558 0.00002 0.00001 0.00000 0.00002 2.55560 R8 2.53985 -0.00001 0.00000 -0.00001 -0.00001 2.53984 R9 2.73728 0.00001 0.00001 0.00000 0.00001 2.73729 R10 2.48966 -0.00001 0.00000 -0.00002 -0.00001 2.48965 R11 2.56701 0.00000 -0.00000 0.00002 0.00002 2.56702 R12 2.49233 0.00001 0.00001 -0.00000 0.00001 2.49234 R13 2.45735 -0.00001 -0.00000 -0.00000 -0.00001 2.45735 R14 2.61085 0.00000 0.00001 -0.00000 0.00000 2.61086 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18693 R16 2.04275 0.00000 0.00001 -0.00000 0.00000 2.04275 R17 2.04163 0.00000 -0.00000 0.00001 0.00000 2.04163 R18 2.93251 -0.00001 0.00003 -0.00004 -0.00001 2.93250 R19 2.05935 0.00001 -0.00001 0.00002 0.00000 2.05935 R20 2.05853 0.00000 -0.00001 0.00001 0.00000 2.05853 R21 2.95424 0.00000 -0.00001 0.00003 0.00002 2.95426 R22 2.88280 -0.00003 0.00006 -0.00012 -0.00006 2.88274 R23 2.90103 -0.00001 0.00000 -0.00003 -0.00002 2.90101 R24 2.84758 0.00000 0.00001 -0.00001 -0.00001 2.84757 R25 2.06325 -0.00000 -0.00001 0.00001 -0.00000 2.06325 R26 2.06211 -0.00000 0.00000 -0.00001 -0.00001 2.06210 R27 2.06339 0.00001 -0.00001 0.00003 0.00001 2.06340 R28 2.06214 -0.00000 0.00001 -0.00002 -0.00001 2.06213 R29 2.57680 -0.00000 0.00000 -0.00001 -0.00000 2.57680 R30 2.03950 -0.00000 0.00001 -0.00001 -0.00000 2.03950 R31 2.78478 -0.00000 -0.00001 0.00002 0.00001 2.78479 R32 2.71017 0.00001 -0.00002 0.00003 0.00001 2.71018 R33 2.64372 -0.00002 0.00002 -0.00004 -0.00002 2.64370 R34 2.64219 -0.00002 0.00003 -0.00005 -0.00002 2.64217 R35 2.61454 0.00001 -0.00002 0.00004 0.00002 2.61456 R36 2.04833 0.00000 -0.00000 -0.00000 -0.00000 2.04833 R37 2.64211 -0.00002 0.00003 -0.00006 -0.00002 2.64208 R38 2.04783 -0.00000 0.00001 -0.00001 -0.00001 2.04782 R39 2.64050 -0.00001 0.00002 -0.00003 -0.00001 2.64049 R40 2.61633 0.00001 -0.00002 0.00004 0.00002 2.61635 R41 2.04804 -0.00001 0.00001 -0.00002 -0.00001 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63142 0.00000 0.00001 -0.00000 0.00001 2.63142 R44 2.63180 -0.00000 0.00002 -0.00003 -0.00002 2.63178 R45 2.61488 -0.00001 0.00001 -0.00003 -0.00002 2.61486 R46 2.04331 0.00000 -0.00000 0.00001 0.00001 2.04332 R47 2.61348 -0.00000 0.00000 0.00000 0.00001 2.61348 R48 2.62498 -0.00000 -0.00001 0.00000 -0.00001 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61178 0.00001 -0.00001 0.00002 0.00002 2.61180 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56224 0.00000 0.00002 -0.00003 -0.00001 1.56222 A2 1.86454 -0.00001 -0.00007 0.00007 0.00000 1.86454 A3 1.90974 -0.00001 -0.00004 0.00003 -0.00001 1.90973 A4 2.11183 -0.00000 0.00002 -0.00007 -0.00005 2.11178 A5 2.26127 0.00001 0.00002 0.00003 0.00005 2.26132 A6 1.79109 0.00001 0.00007 -0.00006 0.00001 1.79111 A7 1.78788 0.00000 0.00005 -0.00005 0.00000 1.78788 A8 1.96077 0.00001 -0.00003 0.00004 0.00002 1.96079 A9 2.00684 -0.00001 -0.00008 0.00006 -0.00001 2.00683 A10 2.12445 0.00001 0.00003 -0.00001 0.00002 2.12447 A11 2.15188 -0.00000 0.00004 -0.00005 -0.00001 2.15186 A12 1.92922 0.00000 -0.00001 0.00001 0.00000 1.92923 A13 2.14573 -0.00000 -0.00001 -0.00002 -0.00003 2.14570 A14 2.20820 0.00000 0.00002 -0.00000 0.00002 2.20822 A15 1.96758 0.00001 -0.00003 0.00004 0.00001 1.96759 A16 1.89867 -0.00001 0.00007 -0.00009 -0.00003 1.89865 A17 1.85615 -0.00001 0.00002 -0.00005 -0.00003 1.85611 A18 1.92629 -0.00001 0.00000 -0.00002 -0.00002 1.92627 A19 1.91591 0.00000 -0.00002 0.00007 0.00005 1.91596 A20 1.89684 0.00000 -0.00004 0.00006 0.00002 1.89686 A21 1.91585 0.00001 -0.00001 0.00004 0.00003 1.91588 A22 1.92467 -0.00000 -0.00011 0.00009 -0.00002 1.92465 A23 1.86927 -0.00001 0.00003 -0.00009 -0.00005 1.86921 A24 1.91232 -0.00000 0.00002 -0.00000 0.00001 1.91234 A25 1.91370 0.00000 0.00003 -0.00003 -0.00001 1.91369 A26 1.92765 0.00001 0.00005 -0.00001 0.00004 1.92768 A27 1.94717 -0.00000 -0.00005 0.00006 0.00001 1.94718 A28 1.93294 0.00000 -0.00008 0.00008 -0.00001 1.93293 A29 1.88250 -0.00000 0.00007 -0.00009 -0.00002 1.88248 A30 1.90817 0.00000 0.00003 0.00002 0.00004 1.90821 A31 1.90181 0.00000 0.00001 -0.00002 -0.00001 1.90180 A32 1.89000 0.00000 0.00003 -0.00005 -0.00002 1.88998 A33 1.92317 0.00001 -0.00003 0.00008 0.00005 1.92322 A34 1.92649 -0.00000 -0.00000 -0.00001 -0.00001 1.92648 A35 1.93349 -0.00001 0.00002 -0.00007 -0.00005 1.93344 A36 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89517 0.00000 0.00000 0.00001 0.00001 1.89518 A38 1.88834 0.00000 0.00000 -0.00001 -0.00001 1.88833 A39 1.98320 -0.00001 0.00000 -0.00001 -0.00001 1.98320 A40 2.14109 -0.00002 0.00004 -0.00012 -0.00009 2.14100 A41 2.15853 0.00003 -0.00003 0.00013 0.00010 2.15862 A42 1.92822 0.00000 -0.00003 0.00006 0.00002 1.92824 A43 2.10985 -0.00000 0.00002 -0.00002 -0.00000 2.10984 A44 2.24490 -0.00000 0.00002 -0.00003 -0.00002 2.24488 A45 1.99027 -0.00001 0.00005 -0.00007 -0.00002 1.99024 A46 2.08625 0.00000 -0.00003 0.00004 0.00001 2.08626 A47 2.20660 0.00000 -0.00002 0.00003 0.00001 2.20661 A48 2.11266 0.00001 -0.00001 0.00003 0.00002 2.11268 A49 2.09394 -0.00000 -0.00002 0.00001 -0.00000 2.09394 A50 2.07658 -0.00001 0.00003 -0.00005 -0.00002 2.07656 A51 2.10766 0.00000 -0.00002 0.00003 0.00001 2.10767 A52 2.09779 -0.00000 0.00002 -0.00003 -0.00001 2.09778 A53 2.07760 -0.00000 -0.00000 0.00000 0.00000 2.07760 A54 2.08972 0.00000 -0.00001 0.00002 0.00001 2.08973 A55 2.09971 0.00000 -0.00001 0.00002 0.00001 2.09971 A56 2.09372 -0.00001 0.00003 -0.00004 -0.00001 2.09371 A57 2.09322 0.00001 -0.00001 0.00002 0.00001 2.09323 A58 2.09490 0.00000 -0.00002 0.00002 0.00001 2.09491 A59 2.09506 -0.00001 0.00003 -0.00005 -0.00002 2.09505 A60 2.09008 0.00000 -0.00002 0.00003 0.00001 2.09009 A61 2.09352 -0.00001 0.00002 -0.00004 -0.00001 2.09351 A62 2.09957 0.00000 -0.00001 0.00001 0.00000 2.09958 A63 2.10721 0.00000 -0.00001 0.00002 0.00001 2.10722 A64 2.08357 -0.00001 0.00002 -0.00005 -0.00003 2.08354 A65 2.09238 0.00000 -0.00001 0.00003 0.00002 2.09239 A66 2.10570 -0.00002 0.00001 -0.00003 -0.00002 2.10568 A67 2.13533 0.00002 0.00002 -0.00001 0.00001 2.13534 A68 2.04206 0.00000 -0.00002 0.00003 0.00001 2.04206 A69 2.09181 0.00000 0.00001 -0.00001 0.00000 2.09181 A70 2.09026 0.00000 -0.00002 0.00004 0.00002 2.09028 A71 2.10111 -0.00000 0.00000 -0.00002 -0.00002 2.10109 A72 2.06857 -0.00000 0.00001 -0.00001 -0.00000 2.06857 A73 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A74 2.14010 0.00000 -0.00001 0.00001 -0.00000 2.14010 A75 2.06175 -0.00000 0.00001 -0.00001 0.00000 2.06175 A76 2.09890 0.00000 -0.00001 0.00001 -0.00000 2.09890 A77 2.12254 0.00000 0.00000 -0.00000 -0.00000 2.12254 A78 2.07915 0.00000 -0.00000 0.00001 0.00000 2.07915 A79 2.12280 -0.00000 0.00000 -0.00001 -0.00001 2.12280 A80 2.08124 -0.00000 0.00000 0.00000 0.00000 2.08124 A81 2.07821 0.00001 0.00001 0.00001 0.00001 2.07823 A82 2.05346 -0.00000 -0.00002 0.00002 0.00000 2.05346 A83 2.15151 -0.00001 0.00002 -0.00003 -0.00001 2.15149 A84 3.14122 -0.00002 -0.00003 -0.00016 -0.00019 3.14103 A85 3.14135 0.00007 0.00058 0.00053 0.00111 3.14247 D1 0.00045 -0.00002 -0.00014 -0.00023 -0.00037 0.00007 D2 3.11377 -0.00001 0.00010 -0.00031 -0.00021 3.11355 D3 0.00659 0.00002 0.00013 0.00025 0.00038 0.00697 D4 -3.11412 0.00000 0.00007 0.00006 0.00013 -3.11399 D5 1.26048 -0.00000 -0.00000 -0.00030 -0.00030 1.26019 D6 -0.84805 -0.00000 0.00006 -0.00038 -0.00032 -0.84837 D7 -2.94624 -0.00001 0.00004 -0.00036 -0.00032 -2.94656 D8 0.00122 0.00000 0.00002 -0.00000 0.00002 0.00124 D9 3.11719 -0.00000 0.00003 -0.00015 -0.00012 3.11707 D10 -0.00198 -0.00000 0.00000 -0.00003 -0.00003 -0.00201 D11 -3.13526 0.00000 -0.00003 0.00008 0.00005 -3.13521 D12 -3.11507 0.00000 -0.00001 0.00013 0.00012 -3.11495 D13 0.03482 0.00000 -0.00004 0.00025 0.00020 0.03503 D14 -1.56636 0.00000 0.00001 0.00004 0.00005 -1.56631 D15 2.57424 0.00000 -0.00003 0.00011 0.00008 2.57433 D16 0.53403 0.00001 -0.00002 0.00011 0.00009 0.53412 D17 1.54388 -0.00000 0.00002 -0.00014 -0.00012 1.54376 D18 -0.59870 -0.00000 -0.00001 -0.00007 -0.00009 -0.59879 D19 -2.63892 0.00000 -0.00001 -0.00007 -0.00008 -2.63900 D20 -0.00012 -0.00000 -0.00003 0.00004 0.00000 -0.00012 D21 3.13442 -0.00000 -0.00001 0.00000 -0.00001 3.13441 D22 -0.00101 0.00000 0.00004 -0.00005 -0.00002 -0.00103 D23 -3.13543 0.00000 0.00001 -0.00002 -0.00001 -3.13544 D24 0.00175 0.00000 -0.00002 0.00005 0.00003 0.00178 D25 3.13468 -0.00000 0.00001 -0.00007 -0.00006 3.13462 D26 -0.00735 0.00001 0.00011 0.00015 0.00026 -0.00709 D27 -3.12035 0.00001 -0.00013 0.00023 0.00010 -3.12025 D28 0.01275 0.00000 -0.00001 0.00005 0.00004 0.01280 D29 -3.14118 -0.00000 -0.00004 -0.00003 -0.00007 -3.14126 D30 0.92003 -0.00000 0.00003 -0.00003 -0.00000 0.92002 D31 3.03600 -0.00001 -0.00011 0.00011 0.00000 3.03600 D32 -1.12889 0.00001 -0.00002 0.00007 0.00005 -1.12884 D33 3.04708 -0.00000 0.00010 -0.00014 -0.00004 3.04704 D34 -1.12013 -0.00001 -0.00003 -0.00000 -0.00004 -1.12016 D35 0.99816 0.00001 0.00005 -0.00004 0.00001 0.99818 D36 -1.14570 -0.00000 0.00003 -0.00003 0.00000 -1.14569 D37 0.97028 -0.00000 -0.00010 0.00010 0.00001 0.97029 D38 3.08857 0.00001 -0.00001 0.00007 0.00006 3.08863 D39 -1.05187 0.00000 -0.00003 0.00001 -0.00002 -1.05188 D40 1.07793 0.00000 -0.00009 0.00012 0.00004 1.07796 D41 -3.13991 0.00000 -0.00005 0.00005 -0.00000 -3.13991 D42 3.12067 -0.00000 0.00004 -0.00009 -0.00005 3.12062 D43 -1.03272 0.00000 -0.00001 0.00002 0.00001 -1.03271 D44 1.03263 0.00000 0.00002 -0.00005 -0.00003 1.03259 D45 1.01081 -0.00001 -0.00003 -0.00004 -0.00007 1.01074 D46 3.14060 -0.00001 -0.00009 0.00007 -0.00002 3.14058 D47 -1.07724 -0.00001 -0.00006 -0.00000 -0.00006 -1.07729 D48 -0.01136 -0.00000 0.00006 -0.00011 -0.00005 -0.01141 D49 -3.13676 0.00000 -0.00003 0.00006 0.00003 -3.13673 D50 2.06649 0.00000 0.00008 -0.00014 -0.00006 2.06644 D51 -1.05890 0.00000 -0.00001 0.00003 0.00003 -1.05888 D52 -2.10764 0.00000 0.00015 -0.00017 -0.00002 -2.10766 D53 1.05014 0.00001 0.00006 0.00000 0.00006 1.05020 D54 1.00217 0.00000 -0.00005 0.00019 0.00014 1.00231 D55 3.09658 0.00000 -0.00007 0.00024 0.00017 3.09675 D56 -1.09540 0.00000 -0.00005 0.00017 0.00012 -1.09528 D57 -1.14183 -0.00000 0.00007 0.00005 0.00011 -1.14172 D58 0.95258 0.00000 0.00005 0.00009 0.00014 0.95272 D59 3.04378 -0.00000 0.00007 0.00003 0.00009 3.04387 D60 3.07877 -0.00000 0.00001 0.00011 0.00012 3.07889 D61 -1.11000 0.00000 -0.00000 0.00015 0.00015 -1.10985 D62 0.98120 -0.00000 0.00001 0.00009 0.00010 0.98130 D63 2.38494 -0.00000 0.00002 -0.00015 -0.00013 2.38481 D64 -0.78778 0.00000 0.00029 -0.00024 0.00004 -0.78773 D65 -1.74578 -0.00000 -0.00008 -0.00002 -0.00010 -1.74587 D66 1.36469 0.00000 0.00019 -0.00011 0.00008 1.36477 D67 0.32416 -0.00000 -0.00003 -0.00006 -0.00009 0.32407 D68 -2.84855 0.00000 0.00023 -0.00015 0.00008 -2.84847 D69 -0.01215 -0.00001 -0.00010 -0.00023 -0.00032 -0.01248 D70 -3.14040 -0.00001 -0.00006 -0.00014 -0.00019 -3.14059 D71 3.10650 -0.00000 -0.00003 -0.00002 -0.00005 3.10645 D72 -0.02175 0.00000 0.00001 0.00008 0.00008 -0.02166 D73 2.84466 0.00000 0.00002 0.00017 0.00019 2.84485 D74 -0.29900 0.00000 0.00002 0.00015 0.00018 -0.29882 D75 -0.31094 0.00000 -0.00002 0.00007 0.00005 -0.31089 D76 2.82859 -0.00000 -0.00002 0.00005 0.00004 2.82863 D77 3.12884 0.00000 -0.00002 0.00003 0.00001 3.12885 D78 -0.03065 0.00000 -0.00000 0.00001 0.00001 -0.03064 D79 -0.01071 0.00000 -0.00002 0.00004 0.00002 -0.01068 D80 3.11298 0.00000 -0.00000 0.00002 0.00002 3.11301 D81 -3.13204 0.00000 0.00001 -0.00001 0.00000 -3.13203 D82 0.00205 0.00000 0.00001 -0.00000 0.00000 0.00205 D83 0.00753 -0.00000 0.00001 -0.00002 -0.00001 0.00752 D84 -3.14157 -0.00000 0.00001 -0.00002 -0.00001 -3.14158 D85 0.00657 0.00000 0.00002 -0.00002 -0.00000 0.00657 D86 3.13910 -0.00000 0.00002 -0.00004 -0.00002 3.13908 D87 -3.11732 0.00000 0.00000 -0.00000 -0.00000 -3.11733 D88 0.01521 -0.00000 -0.00000 -0.00002 -0.00002 0.01519 D89 3.13914 -0.00000 -0.00001 -0.00005 -0.00006 3.13908 D90 0.00084 -0.00000 -0.00001 -0.00002 -0.00003 0.00081 D91 0.00658 -0.00000 -0.00001 -0.00004 -0.00004 0.00654 D92 -3.13172 -0.00000 -0.00001 -0.00000 -0.00001 -3.13173 D93 3.14092 0.00000 0.00000 0.00007 0.00007 3.14099 D94 0.00252 0.00000 0.00001 0.00003 0.00004 0.00256 D95 -0.00396 0.00000 0.00000 0.00003 0.00004 -0.00393 D96 3.14082 0.00000 0.00001 -0.00000 0.00001 3.14083 D97 -0.00029 -0.00000 -0.00000 -0.00002 -0.00002 -0.00031 D98 -3.13434 -0.00000 0.00000 -0.00002 -0.00002 -3.13435 D99 3.13810 0.00000 -0.00001 0.00002 0.00001 3.13811 D100 0.00405 0.00000 -0.00001 0.00002 0.00001 0.00406 D101 -3.12625 0.00000 -0.00004 0.00008 0.00004 -3.12621 D102 0.01435 0.00000 -0.00004 0.00010 0.00006 0.01441 D103 -0.00002 -0.00000 0.00005 -0.00008 -0.00003 -0.00005 D104 3.14059 -0.00000 0.00005 -0.00007 -0.00002 3.14057 D105 -0.01240 0.00000 0.00009 -0.00015 -0.00006 -0.01246 D106 3.12605 -0.00000 0.00001 -0.00003 -0.00002 3.12603 D107 -3.13835 0.00000 0.00001 0.00001 0.00002 -3.13834 D108 0.00009 0.00000 -0.00008 0.00014 0.00006 0.00015 D109 3.14127 0.00000 -0.00002 0.00002 0.00000 3.14127 D110 -0.00005 -0.00000 0.00002 -0.00004 -0.00002 -0.00007 D111 0.00067 -0.00000 -0.00002 0.00000 -0.00001 0.00066 D112 -3.14065 -0.00000 0.00002 -0.00005 -0.00003 -3.14068 D113 -3.14127 0.00000 -0.00002 0.00005 0.00003 -3.14124 D114 0.00009 -0.00000 0.00001 -0.00002 -0.00001 0.00008 D115 0.00005 0.00000 -0.00006 0.00010 0.00005 0.00010 D116 3.14141 0.00000 -0.00002 0.00003 0.00001 3.14142 D117 0.00002 -0.00000 0.00003 -0.00005 -0.00002 0.00000 D118 -3.14100 -0.00000 0.00002 -0.00006 -0.00003 -3.14103 D119 -3.14133 0.00000 -0.00001 0.00002 0.00001 -3.14132 D120 0.00084 -0.00000 -0.00001 0.00001 0.00000 0.00084 D121 3.13839 -0.00000 -0.00004 0.00005 0.00001 3.13840 D122 -0.00010 -0.00000 0.00004 -0.00007 -0.00003 -0.00013 D123 -0.00376 -0.00000 -0.00004 0.00006 0.00002 -0.00374 D124 3.14094 -0.00000 0.00004 -0.00007 -0.00002 3.14092 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001472 0.000006 NO RMS Displacement 0.000233 0.000004 NO Predicted change in Energy=-6.919946D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976952 7.926899 6.671645 2 9 0 -1.995517 10.816052 2.821884 3 9 0 2.361906 9.385037 -0.059951 4 8 0 1.085456 8.420605 4.463750 5 7 0 1.126488 11.194315 5.091241 6 7 0 2.136068 10.916338 5.947025 7 7 0 2.712029 12.610754 4.572277 8 7 0 -0.490983 7.381804 6.489708 9 7 0 3.766682 4.253839 11.993066 10 6 0 3.058920 11.788890 5.596720 11 6 0 1.491450 12.203775 4.282416 12 6 0 -0.102527 10.428020 5.113411 13 6 0 -0.055356 9.191632 4.176797 14 6 0 -1.349855 8.337146 4.372025 15 6 0 -1.364538 7.114864 3.443320 16 6 0 -1.476337 7.878764 5.801901 17 6 0 -2.192989 7.230556 8.033403 18 6 0 -0.873584 7.014395 7.765429 19 6 0 2.984235 4.722767 11.280915 20 6 0 0.121738 6.431984 8.682910 21 6 0 -0.114029 6.373804 10.060661 22 6 0 0.818106 5.812118 10.914994 23 6 0 2.013658 5.303144 10.398887 24 6 0 2.264435 5.363424 9.025610 25 6 0 1.323174 5.924282 8.179240 26 6 0 0.066593 9.650717 2.727154 27 6 0 1.175922 9.299434 1.962290 28 6 0 1.278422 9.740092 0.654616 29 6 0 0.313166 10.529150 0.055996 30 6 0 -0.798779 10.887030 0.807683 31 6 0 -0.898458 10.445550 2.113582 32 1 0 4.013767 11.839633 6.100906 33 1 0 0.844317 12.606346 3.516656 34 1 0 0.922186 7.982241 5.321211 35 1 0 -2.207721 8.970767 4.138208 36 1 0 -2.743180 7.005204 8.934123 37 1 0 -1.026971 6.785471 10.475358 38 1 0 0.628881 5.773011 11.981290 39 1 0 3.191959 4.969098 8.627162 40 1 0 1.512380 5.966013 7.113893 41 1 0 1.952970 8.684234 2.394590 42 1 0 0.432492 10.852786 -0.970722 43 1 0 -1.589068 11.502693 0.395326 44 1 0 -0.928987 11.082194 4.836638 45 1 0 -0.243607 10.104537 6.143990 46 1 0 -0.480178 6.499522 3.616578 47 1 0 -2.253519 6.508150 3.627344 48 1 0 -1.373622 7.423925 2.396806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912340 0.000000 3 F 8.714583 5.416632 0.000000 4 O 4.649915 4.233944 4.798262 0.000000 5 N 5.478313 3.878141 5.597724 2.844099 0.000000 6 N 5.966975 5.181366 6.203196 3.087486 1.352365 7 N 7.662268 5.333462 5.655561 4.496095 2.188507 8 N 2.551523 5.245056 7.419565 2.769256 4.371175 9 N 9.342670 12.663971 13.174893 9.013408 10.137851 10 C 7.245840 5.847518 6.185650 4.064914 2.084064 11 C 6.630739 4.027141 5.249678 3.809211 1.344025 12 C 4.116554 2.997512 5.824510 2.421379 1.448509 13 C 4.044693 2.870322 4.881659 1.406513 2.498741 14 C 2.846753 2.994127 5.875173 2.438467 3.848762 15 C 3.698833 3.805668 5.595799 2.957821 5.055964 16 C 1.735113 4.216362 7.166748 2.940582 4.274648 17 C 1.718684 6.328879 9.533689 4.990676 5.948667 18 C 2.540311 6.336400 8.793458 4.088564 5.350076 19 C 8.188258 11.553409 12.277593 7.984555 9.145722 20 C 3.985202 7.619347 9.496130 4.762844 6.048918 21 C 4.700410 8.699049 10.845485 6.078945 7.033587 22 C 6.072954 9.922412 11.644676 6.963780 7.935947 23 C 6.758891 10.191988 11.232560 6.768011 7.978977 24 C 6.291636 9.293253 9.936311 5.616664 7.125551 25 C 4.977389 7.977744 8.996669 4.482523 6.111275 26 C 5.271975 2.370501 3.620359 2.359454 3.015789 27 C 6.427149 3.618985 2.345921 2.652889 3.658326 28 C 7.589501 4.071046 1.345588 4.035813 4.671348 29 C 7.833480 3.614203 2.349420 4.946786 5.143698 30 C 6.920467 2.343976 3.605371 4.795875 4.706373 31 C 5.607110 1.357388 4.059421 3.682337 3.677976 32 H 8.031524 6.921791 6.834460 4.790098 3.126057 33 H 6.815664 3.428194 5.046982 4.298321 2.133722 34 H 4.126743 4.773899 5.744348 0.976760 3.226771 35 H 2.845994 2.276580 6.219135 3.354650 4.119393 36 H 2.454176 7.241618 10.612204 6.053598 6.876826 37 H 4.424196 8.703983 11.368155 6.578407 7.284505 38 H 6.770051 10.780281 12.690216 7.983210 8.781284 39 H 7.115342 9.736428 9.780360 5.803814 7.451325 40 H 4.918816 7.365430 7.992212 3.637382 5.619180 41 H 6.570456 4.507524 2.585174 2.259093 3.775646 42 H 8.865151 4.503380 2.589678 5.989603 6.111110 43 H 7.355590 2.554380 4.505768 5.762328 5.433319 44 H 4.185367 2.295115 6.138966 3.358733 2.074216 45 H 3.534360 3.822543 6.767220 2.724930 2.042807 46 H 4.195798 4.643298 5.469963 2.619059 5.176591 47 H 3.435691 4.390142 6.570751 3.937742 5.960502 48 H 4.593245 3.474761 4.882190 3.363435 5.265584 6 7 8 9 10 6 N 0.000000 7 N 2.256704 0.000000 8 N 4.437210 6.424776 0.000000 9 N 9.143435 11.225794 7.628816 0.000000 10 C 1.317467 1.358410 5.729018 9.909146 0.000000 11 C 2.200898 1.318888 5.661588 11.306295 2.087220 12 C 2.438170 3.602622 3.365193 10.021025 3.475673 13 C 3.303129 4.416472 2.968974 10.004191 4.296586 14 C 4.613514 5.899384 2.476877 10.046522 5.731642 15 C 5.742298 6.935254 3.180383 10.373671 6.786061 16 C 4.722010 6.437866 1.300373 8.885936 5.991639 17 C 6.056294 8.061336 2.302758 7.749674 7.368744 18 C 5.252595 7.373743 1.381607 6.857526 6.554670 19 C 8.217669 10.358584 6.488704 1.157271 9.068944 20 C 5.626013 7.860287 2.467331 5.383964 6.844564 21 C 6.528365 8.775450 3.729593 4.825802 7.701788 22 C 7.243673 9.488860 4.874504 3.504935 8.308255 23 C 7.165333 9.372208 5.086820 2.591436 8.137462 24 C 6.350512 8.517999 4.254055 3.506240 7.326329 25 C 5.528490 7.723213 2.875771 4.827668 6.638965 26 C 4.031389 4.377743 4.428958 11.343460 4.664785 27 C 4.406174 4.487371 5.191665 11.523304 4.790840 28 C 5.488963 5.063990 6.537631 12.839427 5.638452 29 C 6.178763 5.521269 7.207294 13.921205 6.310763 30 C 5.918364 5.428551 6.683319 13.782433 6.215310 31 C 4.911749 4.875337 5.357523 12.558066 5.440373 32 H 2.098072 2.150780 6.349502 9.608480 1.080976 33 H 3.229775 2.145392 6.157752 12.253739 3.146327 34 H 3.236368 5.018723 1.929496 8.155108 4.374028 35 H 5.091716 6.135297 3.316858 10.938085 6.148707 36 H 6.930135 8.955848 3.345053 7.701002 8.227167 37 H 6.897439 9.097275 4.065501 5.629539 8.095049 38 H 8.070798 10.295034 5.830934 3.486232 9.102672 39 H 6.608154 8.664141 4.894275 3.488726 7.463970 40 H 5.124088 7.214677 2.531311 5.640900 6.212850 41 H 4.199477 4.553685 4.943604 10.726075 4.595177 42 H 7.124706 6.245924 8.280008 14.923898 7.134823 43 H 6.711320 6.097061 7.438347 14.688006 6.981419 44 H 3.264204 3.957699 4.076441 10.949439 4.120746 45 H 2.522037 4.181769 2.755720 9.193736 3.747431 46 H 5.637729 6.960654 3.005564 9.656318 6.665102 47 H 6.639391 7.924099 3.473173 10.550358 7.745106 48 H 6.092531 6.951864 4.187204 11.338448 6.995699 11 12 13 14 15 11 C 0.000000 12 C 2.526781 0.000000 13 C 3.387738 1.551814 0.000000 14 C 4.799153 2.545041 1.563326 0.000000 15 C 5.895571 3.919040 2.562208 1.535149 0.000000 16 C 5.460981 2.976588 2.526613 1.506870 2.481723 17 C 7.237258 4.808343 4.825837 3.916772 4.665682 18 C 6.682397 4.390964 4.276463 3.673104 4.351064 19 C 10.352433 8.950760 8.926274 8.920809 9.276953 20 C 7.386070 5.362828 5.286972 4.937505 5.488957 21 C 8.363865 6.396255 6.524067 6.143497 6.775112 22 C 9.235679 7.470775 7.588634 7.340726 7.892212 23 C 9.235942 7.660212 7.623357 7.539327 7.941943 24 C 8.359773 6.823338 6.599060 6.600149 6.884690 25 C 7.392266 5.631659 5.347474 5.240409 5.574067 26 C 3.311671 2.515358 1.525482 2.537202 2.998595 27 C 3.730648 3.582974 2.536081 3.621101 3.663295 28 C 4.390450 4.718169 3.805986 4.763951 4.653378 29 C 4.696312 5.075478 4.348076 5.118460 5.093722 30 C 4.364944 4.385745 3.844214 4.417027 4.636367 31 C 3.675167 3.103674 2.557339 3.122450 3.616476 32 H 3.130749 4.462250 5.222247 6.635125 7.636253 33 H 1.080386 2.862035 3.592418 4.875666 5.919526 34 H 4.384576 2.659897 1.930777 2.487786 3.083492 35 H 4.914978 2.739791 2.164011 1.091825 2.153649 36 H 8.160614 5.769450 5.885322 4.952591 5.662297 37 H 8.605405 6.547765 6.812159 6.305760 7.047837 38 H 10.068338 8.328975 8.547823 8.269891 8.869681 39 H 8.608665 7.280104 6.941225 7.076582 7.227600 40 H 6.850356 5.149695 4.635618 4.618712 4.803085 41 H 4.020455 3.828557 2.732597 3.865149 3.816885 42 H 5.526483 6.122364 5.430872 6.168481 6.056826 43 H 5.009049 5.062120 4.689648 5.088423 5.347310 44 H 2.724632 1.089763 2.184685 2.815722 4.227381 45 H 3.298891 1.089329 2.176852 2.736296 4.181896 46 H 6.071998 4.220927 2.782404 2.168847 1.091218 47 H 6.847923 4.711745 3.512107 2.171724 1.091904 48 H 5.883122 4.245022 2.833899 2.176242 1.091234 16 17 18 19 20 16 C 0.000000 17 C 2.431741 0.000000 18 C 2.228427 1.363585 0.000000 19 C 7.737998 6.605981 5.700261 0.000000 20 C 3.598226 2.533285 1.473649 4.226694 0.000000 21 C 4.717820 3.027519 2.501074 3.716744 1.398988 22 C 5.973208 4.402525 3.771876 2.452080 2.418959 23 C 6.320298 5.196759 4.266105 1.434166 2.792529 24 C 5.541896 4.933486 3.763101 2.452540 2.418763 25 C 4.160409 3.753801 2.487033 3.717949 1.398175 26 C 3.869692 6.254532 5.763535 10.293889 6.770104 27 C 4.878052 7.244876 6.564929 10.538152 7.382432 28 C 6.127625 8.531997 7.913547 11.874409 8.759852 29 C 6.575887 8.988913 8.555538 12.916946 9.552333 30 C 5.869494 8.217339 7.963236 12.727841 9.094723 31 C 4.530566 6.859758 6.611869 11.483272 7.765667 32 H 6.776365 7.968811 7.066807 8.862404 7.145439 33 H 5.740889 7.650187 7.230019 11.270040 8.083010 34 H 2.448404 4.198253 3.183664 7.098893 3.787484 35 H 2.120205 4.266275 4.331748 9.798989 5.703167 36 H 3.489816 1.079255 2.204839 6.596986 2.932480 37 H 4.820624 2.742415 2.723903 4.581861 2.158090 38 H 6.859372 5.066873 4.644559 2.672308 3.401581 39 H 6.183951 5.870639 4.631897 2.673244 3.401382 40 H 3.783169 4.021731 2.686341 4.590870 2.147750 41 H 4.900887 7.148312 6.294734 9.783839 6.925966 42 H 7.639166 10.054251 9.631169 13.935248 10.622272 43 H 6.509733 8.772463 8.658819 13.615379 9.865242 44 H 3.390175 5.162570 5.012771 9.863282 6.125544 45 H 2.567238 3.953446 3.546112 8.109896 4.479647 46 H 2.769527 4.793379 4.199146 8.596574 5.102410 47 H 2.685385 4.465299 4.391384 9.444512 5.586269 48 H 3.436874 5.699121 5.407390 10.257416 6.537213 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405777 1.398129 0.000000 24 C 2.783755 2.421356 1.397287 0.000000 25 C 2.409848 2.784245 2.406119 1.384513 0.000000 26 C 8.034370 9.074158 9.030390 7.929813 6.722393 27 C 8.706715 9.614588 9.372742 8.158892 7.075578 28 C 10.086848 10.996192 10.732097 9.497421 8.436966 29 C 10.841712 11.850030 11.712310 10.533098 9.392126 30 C 10.317737 11.424832 11.449052 10.364740 9.136269 31 C 8.963844 10.093569 10.176986 9.143742 7.884778 32 H 7.911615 8.349768 8.074576 7.318151 6.822767 33 H 9.087739 10.044782 10.102932 9.210061 8.162045 34 H 5.111085 6.000890 5.843942 4.731005 3.544618 35 H 6.797294 8.065825 8.394498 7.543196 6.170757 36 H 2.929195 4.246182 5.260232 5.270675 4.274748 37 H 1.083931 2.131902 3.383573 3.867472 3.396613 38 H 2.145154 1.083662 2.154619 3.402770 3.867882 39 H 3.867515 3.402945 2.153831 1.083769 2.146012 40 H 3.390419 3.867049 3.388489 2.140879 1.082823 41 H 8.269172 9.062795 8.689316 7.422615 6.440199 42 H 11.918530 12.916163 12.750161 11.550574 10.430977 43 H 11.040831 12.200023 12.307936 11.270400 10.009453 44 H 7.079796 8.232403 8.543722 7.774944 6.545936 45 H 5.410681 6.504965 6.800939 6.088691 4.906280 46 H 6.455701 7.444794 7.324634 6.171001 4.939724 47 H 6.781079 7.939093 8.094111 7.131871 5.818367 48 H 7.837347 8.942099 8.944534 7.837230 6.554250 26 27 28 29 30 26 C 0.000000 27 C 1.392490 0.000000 28 C 2.402485 1.383727 0.000000 29 C 2.822681 2.427037 1.382996 0.000000 30 C 2.441661 2.784425 2.377742 1.389076 0.000000 31 C 1.392678 2.374768 2.713864 2.389284 1.382104 32 H 5.635046 5.624421 6.446104 7.207825 7.217081 33 H 3.156567 3.669017 4.073712 4.070999 3.604767 34 H 3.200779 3.616867 4.999406 5.880488 5.636617 35 H 2.761505 4.036296 4.988033 5.044590 4.092625 36 H 7.308901 8.320415 9.602247 10.028988 9.213485 37 H 8.333077 9.145767 10.511498 11.152318 10.504227 38 H 10.049468 10.635566 12.018868 12.842631 12.370970 39 H 8.154482 8.199801 9.486070 10.614449 10.587359 40 H 5.908538 6.145235 7.484696 8.489655 8.326233 41 H 2.145485 1.081276 2.144147 3.400250 3.865580 42 H 3.905527 3.401199 2.143690 1.083110 2.163313 43 H 3.407118 3.867157 3.375869 2.163660 1.083345 44 H 2.736829 3.983811 4.915608 4.970246 4.035781 45 H 3.460773 4.488860 5.708119 6.128129 5.421871 46 H 3.319647 3.649498 4.729396 5.435535 5.219350 47 H 4.008614 4.724906 5.635350 5.959097 5.407526 48 H 2.672443 3.194763 3.928510 4.238758 3.853420 31 32 33 34 35 31 C 0.000000 32 H 6.478593 0.000000 33 H 3.110454 4.160722 0.000000 34 H 4.435259 5.004525 4.964356 0.000000 35 H 2.826352 7.126675 4.787348 3.488982 0.000000 36 H 7.858675 8.778106 8.578571 5.238572 5.210658 37 H 9.128635 8.371942 9.263252 5.638856 6.806552 38 H 11.024385 9.101664 10.880759 7.023061 8.932295 39 H 9.441915 7.366247 9.484528 5.015996 8.082117 40 H 7.133127 6.463938 7.581586 2.761741 5.632264 41 H 3.363308 5.285849 4.227423 3.181261 4.520360 42 H 3.383814 7.987948 4.835404 6.933127 6.050941 43 H 2.132346 8.003682 4.108785 6.554718 4.560981 44 H 2.796656 5.157800 2.685144 3.642988 2.565364 45 H 4.097476 4.597570 3.787547 2.557377 3.027597 46 H 4.243240 7.408388 6.249605 2.659108 3.059992 47 H 4.430664 8.591978 6.840821 3.889374 2.515464 48 H 3.071841 7.889410 5.747243 3.759601 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.317122 0.000000 38 H 4.708961 2.456574 0.000000 39 H 6.282183 4.951203 4.297187 0.000000 40 H 4.743726 4.291766 4.950694 2.470791 0.000000 41 H 8.224260 8.819532 10.106100 7.360862 5.463942 42 H 11.090299 12.234615 13.913925 11.591024 9.508297 43 H 9.719591 11.143391 13.114234 11.545961 9.241913 44 H 6.058261 7.089893 9.036616 8.289766 6.109130 45 H 4.861951 5.512767 7.321026 6.658978 4.599085 46 H 5.801136 6.886480 8.469135 6.397871 4.060312 47 H 5.352452 6.962515 8.867755 7.551166 5.160614 48 H 6.692349 8.111152 9.929647 8.104817 5.718866 41 42 43 44 45 41 H 0.000000 42 H 4.282499 0.000000 43 H 4.948415 2.524910 0.000000 44 H 4.474315 5.969228 4.509743 0.000000 45 H 4.571675 7.185827 6.067310 1.770517 0.000000 46 H 3.490906 6.389616 6.052918 4.763492 4.409071 47 H 4.893830 6.872607 5.986058 4.913111 4.827759 48 H 3.557331 5.134138 4.548482 4.419663 4.743839 46 47 48 46 H 0.000000 47 H 1.773395 0.000000 48 H 1.772176 1.768357 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301527 0.0724414 0.0654637 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4727287987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000380 -0.000016 0.000069 Rot= 1.000000 0.000002 -0.000004 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 4.00D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3602 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2351 1319. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553908 A.U. after 6 cycles NFock= 6 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 -0.000001662 -0.000005287 0.000001017 2 9 0.000002901 0.000005821 -0.000004317 3 9 0.000005145 -0.000000340 -0.000004000 4 8 -0.000001593 -0.000004991 -0.000005250 5 7 -0.000011594 0.000014639 -0.000000100 6 7 0.000012198 -0.000000041 -0.000002457 7 7 0.000004157 0.000000273 -0.000001167 8 7 -0.000013534 0.000000587 -0.000004110 9 7 -0.000005082 0.000005953 -0.000006005 10 6 -0.000001180 -0.000005052 0.000007465 11 6 -0.000000420 -0.000009940 0.000007816 12 6 0.000001881 -0.000019699 -0.000005442 13 6 -0.000010830 0.000018106 -0.000005344 14 6 0.000002238 -0.000006031 0.000005203 15 6 0.000004361 0.000007040 0.000005557 16 6 0.000025428 -0.000003306 -0.000001127 17 6 -0.000002091 0.000004999 0.000000144 18 6 0.000002040 -0.000003983 0.000004087 19 6 0.000008064 -0.000015717 0.000008787 20 6 0.000001511 -0.000001135 0.000000483 21 6 0.000001421 -0.000002332 -0.000010930 22 6 0.000007406 -0.000003102 -0.000006611 23 6 -0.000005986 0.000005388 -0.000000725 24 6 -0.000003673 0.000000987 0.000003575 25 6 -0.000007078 0.000002849 0.000003702 26 6 0.000001458 -0.000004433 0.000004239 27 6 0.000004616 -0.000000191 -0.000002421 28 6 -0.000011790 0.000000409 0.000013840 29 6 0.000004748 0.000003392 -0.000004638 30 6 0.000003178 -0.000000275 -0.000002751 31 6 -0.000006467 -0.000002030 0.000008222 32 1 0.000001774 0.000001848 -0.000000761 33 1 0.000000027 0.000002865 0.000000125 34 1 -0.000004393 0.000004183 -0.000001168 35 1 0.000000977 0.000001633 -0.000001305 36 1 0.000000245 0.000001208 0.000001074 37 1 -0.000001748 -0.000000299 0.000000445 38 1 0.000000851 -0.000001479 -0.000000642 39 1 -0.000001358 -0.000000728 0.000000757 40 1 -0.000001153 0.000000122 -0.000002120 41 1 0.000000310 0.000000471 -0.000001598 42 1 -0.000001074 0.000000989 0.000001532 43 1 -0.000000233 0.000001199 -0.000000166 44 1 -0.000001849 0.000003845 -0.000006071 45 1 0.000003412 0.000001550 0.000003667 46 1 -0.000001886 0.000000671 -0.000000932 47 1 -0.000003765 -0.000001977 0.000000268 48 1 0.000000091 0.000001339 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025428 RMS 0.000005659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011680 RMS 0.000003374 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= -6.55D-08 DEPred=-6.92D-08 R= 9.46D-01 Trust test= 9.46D-01 RLast= 1.64D-03 DXMaxT set to 9.23D-02 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00284 0.00330 0.00758 0.00957 Eigenvalues --- 0.00995 0.01114 0.01277 0.01558 0.01639 Eigenvalues --- 0.01811 0.01884 0.02024 0.02112 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02219 Eigenvalues --- 0.02229 0.02238 0.02243 0.02248 0.02262 Eigenvalues --- 0.02264 0.02273 0.02290 0.02299 0.02305 Eigenvalues --- 0.02393 0.02473 0.02524 0.02572 0.03156 Eigenvalues --- 0.04389 0.04451 0.04620 0.05111 0.05412 Eigenvalues --- 0.05518 0.05602 0.05925 0.06027 0.06699 Eigenvalues --- 0.06929 0.08221 0.08516 0.09569 0.12688 Eigenvalues --- 0.15288 0.15693 0.15981 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16018 0.16026 0.16085 0.16551 0.17117 Eigenvalues --- 0.18681 0.19267 0.20497 0.22015 0.22170 Eigenvalues --- 0.22345 0.22909 0.22997 0.23485 0.23628 Eigenvalues --- 0.23937 0.24390 0.24732 0.24929 0.24986 Eigenvalues --- 0.25008 0.25048 0.25176 0.25817 0.25998 Eigenvalues --- 0.26801 0.27848 0.28863 0.29647 0.30339 Eigenvalues --- 0.30874 0.32672 0.33463 0.34540 0.34660 Eigenvalues --- 0.34698 0.34738 0.35015 0.35053 0.35434 Eigenvalues --- 0.35499 0.35534 0.35553 0.35580 0.35621 Eigenvalues --- 0.35669 0.35839 0.35933 0.36107 0.36317 Eigenvalues --- 0.38034 0.40001 0.40426 0.42193 0.42795 Eigenvalues --- 0.43343 0.43659 0.44881 0.46085 0.46891 Eigenvalues --- 0.46937 0.47087 0.47231 0.47273 0.47629 Eigenvalues --- 0.48095 0.48565 0.49140 0.50640 0.52390 Eigenvalues --- 0.52552 0.53238 0.53979 0.56004 0.60313 Eigenvalues --- 0.64585 0.65712 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=-2.30299160D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05105 0.08606 -0.00724 -0.12820 -0.02261 RFO-DIIS coefs: -0.02479 0.03442 0.01969 -0.00550 -0.00288 Iteration 1 RMS(Cart)= 0.00033051 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00001 0.00001 0.00002 3.27891 R2 3.24784 -0.00000 -0.00000 -0.00001 -0.00001 3.24783 R3 2.56509 -0.00000 -0.00000 -0.00001 -0.00001 2.56508 R4 2.54279 0.00001 -0.00000 0.00001 0.00001 2.54281 R5 2.65792 -0.00001 0.00002 -0.00003 -0.00001 2.65792 R6 1.84581 -0.00000 -0.00001 0.00000 -0.00001 1.84580 R7 2.55560 0.00001 -0.00003 0.00005 0.00002 2.55562 R8 2.53984 -0.00001 0.00003 -0.00004 -0.00001 2.53983 R9 2.73729 0.00000 0.00002 -0.00000 0.00002 2.73730 R10 2.48965 -0.00000 -0.00001 -0.00000 -0.00001 2.48964 R11 2.56702 -0.00000 0.00002 -0.00001 0.00001 2.56703 R12 2.49234 0.00000 -0.00003 0.00004 0.00001 2.49234 R13 2.45735 -0.00001 0.00000 -0.00001 -0.00001 2.45734 R14 2.61086 0.00000 -0.00001 0.00001 0.00001 2.61087 R15 2.18693 -0.00001 0.00001 -0.00001 -0.00000 2.18692 R16 2.04275 0.00000 -0.00001 0.00001 0.00000 2.04275 R17 2.04163 0.00000 -0.00001 0.00001 0.00000 2.04164 R18 2.93250 -0.00001 0.00002 -0.00004 -0.00002 2.93248 R19 2.05935 0.00001 -0.00001 0.00002 0.00001 2.05936 R20 2.05853 0.00000 -0.00001 0.00001 0.00000 2.05854 R21 2.95426 -0.00001 0.00003 -0.00003 0.00000 2.95426 R22 2.88274 -0.00001 -0.00001 -0.00003 -0.00003 2.88271 R23 2.90101 -0.00001 -0.00000 -0.00003 -0.00003 2.90098 R24 2.84757 -0.00000 -0.00003 0.00003 -0.00000 2.84757 R25 2.06325 0.00000 -0.00001 0.00001 -0.00000 2.06325 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00001 2.06210 R27 2.06340 0.00000 -0.00000 0.00002 0.00001 2.06341 R28 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R29 2.57680 -0.00000 0.00001 -0.00001 -0.00000 2.57680 R30 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R31 2.78479 -0.00000 0.00001 -0.00002 -0.00001 2.78479 R32 2.71018 0.00001 -0.00001 0.00003 0.00001 2.71019 R33 2.64370 -0.00001 0.00001 -0.00002 -0.00002 2.64369 R34 2.64217 -0.00001 0.00001 -0.00003 -0.00002 2.64215 R35 2.61456 0.00000 0.00001 0.00000 0.00001 2.61457 R36 2.04833 0.00000 -0.00001 0.00001 0.00000 2.04833 R37 2.64208 -0.00001 0.00000 -0.00002 -0.00002 2.64206 R38 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R39 2.64049 -0.00000 0.00000 -0.00001 -0.00001 2.64048 R40 2.61635 0.00000 0.00001 0.00000 0.00001 2.61636 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00001 2.04802 R42 2.04624 0.00000 -0.00000 0.00001 0.00000 2.04624 R43 2.63142 0.00000 0.00000 0.00000 0.00001 2.63143 R44 2.63178 0.00000 -0.00001 0.00001 0.00000 2.63178 R45 2.61486 -0.00001 -0.00000 -0.00001 -0.00002 2.61485 R46 2.04332 -0.00000 0.00001 -0.00000 0.00000 2.04332 R47 2.61348 -0.00000 0.00001 -0.00001 0.00000 2.61348 R48 2.62497 -0.00000 -0.00001 0.00000 -0.00001 2.62497 R49 2.04678 -0.00000 0.00000 -0.00001 -0.00000 2.04678 R50 2.61180 0.00000 0.00001 0.00001 0.00002 2.61181 R51 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.56222 0.00000 -0.00003 0.00004 0.00001 1.56223 A2 1.86454 -0.00001 0.00010 -0.00015 -0.00005 1.86449 A3 1.90973 -0.00000 0.00005 -0.00007 -0.00002 1.90972 A4 2.11178 -0.00000 -0.00008 0.00006 -0.00002 2.11176 A5 2.26132 0.00000 0.00003 0.00001 0.00004 2.26136 A6 1.79111 0.00000 -0.00010 0.00012 0.00002 1.79112 A7 1.78788 0.00000 -0.00008 0.00008 0.00000 1.78788 A8 1.96079 0.00000 -0.00002 0.00004 0.00001 1.96081 A9 2.00683 -0.00000 0.00011 -0.00013 -0.00001 2.00682 A10 2.12447 0.00000 -0.00006 0.00009 0.00003 2.12450 A11 2.15186 -0.00000 -0.00005 0.00004 -0.00001 2.15185 A12 1.92923 0.00000 0.00001 -0.00000 0.00001 1.92924 A13 2.14570 0.00000 -0.00001 -0.00000 -0.00001 2.14569 A14 2.20822 -0.00000 -0.00000 0.00000 0.00000 2.20822 A15 1.96759 0.00001 0.00003 0.00001 0.00004 1.96763 A16 1.89865 -0.00000 0.00003 -0.00004 -0.00001 1.89864 A17 1.85611 -0.00001 -0.00003 -0.00003 -0.00006 1.85606 A18 1.92627 -0.00000 0.00002 -0.00003 -0.00001 1.92626 A19 1.91596 -0.00000 -0.00003 0.00005 0.00002 1.91598 A20 1.89686 0.00000 -0.00002 0.00004 0.00002 1.89688 A21 1.91588 0.00000 -0.00001 0.00002 0.00001 1.91589 A22 1.92465 -0.00001 -0.00003 -0.00005 -0.00008 1.92457 A23 1.86921 -0.00000 0.00002 -0.00007 -0.00005 1.86916 A24 1.91234 -0.00000 0.00001 0.00000 0.00001 1.91235 A25 1.91369 0.00000 -0.00000 0.00005 0.00005 1.91374 A26 1.92768 0.00001 0.00001 0.00005 0.00006 1.92774 A27 1.94718 0.00000 -0.00000 -0.00000 -0.00000 1.94717 A28 1.93293 -0.00000 -0.00011 0.00011 -0.00000 1.93293 A29 1.88248 -0.00000 0.00008 -0.00008 -0.00001 1.88248 A30 1.90821 -0.00000 0.00005 -0.00003 0.00002 1.90823 A31 1.90180 0.00000 0.00001 -0.00002 -0.00001 1.90179 A32 1.88998 0.00000 -0.00001 0.00002 0.00001 1.88999 A33 1.92322 0.00000 0.00004 -0.00001 0.00003 1.92325 A34 1.92648 0.00000 -0.00002 0.00001 -0.00000 1.92648 A35 1.93344 -0.00000 -0.00003 0.00000 -0.00003 1.93341 A36 1.89624 -0.00000 0.00000 -0.00000 0.00000 1.89624 A37 1.89518 -0.00000 0.00001 -0.00000 0.00001 1.89519 A38 1.88833 0.00000 -0.00001 0.00001 -0.00000 1.88832 A39 1.98320 -0.00000 0.00003 -0.00005 -0.00002 1.98318 A40 2.14100 -0.00001 -0.00002 -0.00004 -0.00006 2.14094 A41 2.15862 0.00001 -0.00001 0.00009 0.00007 2.15870 A42 1.92824 -0.00000 0.00003 -0.00003 -0.00000 1.92824 A43 2.10984 0.00000 -0.00001 0.00002 0.00000 2.10985 A44 2.24488 0.00000 -0.00001 0.00001 -0.00000 2.24488 A45 1.99024 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08626 -0.00000 0.00001 -0.00000 0.00000 2.08626 A47 2.20661 0.00000 0.00000 0.00000 0.00000 2.20661 A48 2.11268 0.00000 0.00001 0.00000 0.00001 2.11269 A49 2.09394 0.00000 -0.00000 0.00000 -0.00000 2.09394 A50 2.07656 -0.00000 -0.00000 -0.00001 -0.00001 2.07655 A51 2.10767 0.00000 0.00000 0.00000 0.00001 2.10768 A52 2.09778 -0.00000 0.00000 -0.00000 -0.00000 2.09777 A53 2.07760 -0.00000 -0.00000 -0.00000 -0.00000 2.07759 A54 2.08973 0.00000 -0.00001 0.00001 0.00001 2.08974 A55 2.09971 -0.00000 -0.00000 0.00000 0.00000 2.09971 A56 2.09371 -0.00000 0.00001 -0.00002 -0.00001 2.09370 A57 2.09323 0.00000 -0.00001 0.00001 0.00001 2.09324 A58 2.09491 0.00000 -0.00001 0.00001 0.00001 2.09491 A59 2.09505 -0.00000 0.00001 -0.00003 -0.00002 2.09503 A60 2.09009 0.00000 -0.00001 0.00002 0.00001 2.09010 A61 2.09351 -0.00000 0.00001 -0.00002 -0.00001 2.09350 A62 2.09958 -0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10722 0.00000 0.00001 -0.00000 0.00001 2.10723 A64 2.08354 -0.00000 -0.00001 -0.00000 -0.00002 2.08353 A65 2.09239 0.00000 0.00001 0.00000 0.00001 2.09240 A66 2.10568 -0.00001 -0.00001 -0.00003 -0.00003 2.10564 A67 2.13534 0.00001 0.00001 0.00003 0.00003 2.13537 A68 2.04206 -0.00000 -0.00000 0.00000 0.00000 2.04207 A69 2.09181 0.00000 0.00001 -0.00001 0.00000 2.09182 A70 2.09028 0.00000 0.00001 0.00001 0.00002 2.09030 A71 2.10109 -0.00000 -0.00001 -0.00000 -0.00002 2.10107 A72 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07451 -0.00000 0.00001 -0.00002 -0.00001 2.07451 A74 2.14010 0.00000 -0.00001 0.00002 0.00001 2.14011 A75 2.06175 -0.00000 0.00001 -0.00002 -0.00001 2.06174 A76 2.09890 0.00000 -0.00001 0.00002 0.00001 2.09891 A77 2.12254 0.00000 -0.00000 -0.00000 -0.00000 2.12254 A78 2.07915 0.00000 -0.00001 0.00001 0.00001 2.07916 A79 2.12280 -0.00000 -0.00000 -0.00001 -0.00001 2.12279 A80 2.08124 -0.00000 0.00001 -0.00001 0.00000 2.08124 A81 2.07823 0.00001 0.00000 0.00003 0.00003 2.07825 A82 2.05346 -0.00001 -0.00000 -0.00001 -0.00002 2.05345 A83 2.15149 -0.00000 0.00000 -0.00001 -0.00001 2.15148 A84 3.14103 -0.00000 -0.00006 0.00003 -0.00003 3.14100 A85 3.14247 -0.00001 -0.00005 -0.00007 -0.00012 3.14235 D1 0.00007 0.00000 -0.00000 0.00008 0.00008 0.00015 D2 3.11355 0.00000 0.00005 -0.00000 0.00005 3.11360 D3 0.00697 -0.00000 -0.00002 -0.00004 -0.00007 0.00690 D4 -3.11399 -0.00000 0.00000 -0.00006 -0.00006 -3.11405 D5 1.26019 -0.00000 -0.00011 -0.00004 -0.00016 1.26003 D6 -0.84837 0.00000 -0.00010 -0.00002 -0.00012 -0.84849 D7 -2.94656 -0.00000 -0.00011 -0.00001 -0.00012 -2.94668 D8 0.00124 0.00000 0.00002 0.00002 0.00005 0.00129 D9 3.11707 -0.00000 0.00003 -0.00008 -0.00005 3.11702 D10 -0.00201 -0.00000 -0.00001 -0.00002 -0.00003 -0.00204 D11 -3.13521 0.00000 0.00005 -0.00003 0.00002 -3.13519 D12 -3.11495 0.00000 -0.00001 0.00009 0.00008 -3.11487 D13 0.03503 0.00000 0.00005 0.00008 0.00013 0.03516 D14 -1.56631 0.00000 0.00016 0.00007 0.00023 -1.56609 D15 2.57433 0.00000 0.00010 0.00012 0.00022 2.57455 D16 0.53412 0.00000 0.00012 0.00011 0.00023 0.53435 D17 1.54376 0.00000 0.00016 -0.00006 0.00010 1.54386 D18 -0.59879 0.00000 0.00010 0.00000 0.00010 -0.59869 D19 -2.63900 0.00000 0.00012 -0.00001 0.00011 -2.63889 D20 -0.00012 -0.00000 -0.00003 -0.00002 -0.00005 -0.00017 D21 3.13441 -0.00000 0.00002 -0.00004 -0.00002 3.13439 D22 -0.00103 0.00000 0.00002 0.00001 0.00003 -0.00100 D23 -3.13544 0.00000 -0.00003 0.00003 0.00000 -3.13543 D24 0.00178 -0.00000 -0.00000 0.00000 0.00000 0.00179 D25 3.13462 -0.00000 -0.00007 0.00002 -0.00005 3.13457 D26 -0.00709 -0.00000 0.00003 -0.00009 -0.00007 -0.00716 D27 -3.12025 -0.00000 -0.00003 -0.00001 -0.00003 -3.12028 D28 0.01280 0.00000 -0.00005 0.00006 0.00001 0.01281 D29 -3.14126 0.00000 -0.00002 0.00006 0.00004 -3.14122 D30 0.92002 -0.00000 -0.00031 -0.00001 -0.00032 0.91971 D31 3.03600 -0.00001 -0.00035 -0.00006 -0.00040 3.03560 D32 -1.12884 0.00000 -0.00033 0.00004 -0.00029 -1.12913 D33 3.04704 0.00000 -0.00024 -0.00007 -0.00031 3.04673 D34 -1.12016 -0.00001 -0.00027 -0.00012 -0.00040 -1.12056 D35 0.99818 0.00000 -0.00026 -0.00003 -0.00028 0.99789 D36 -1.14569 0.00000 -0.00027 -0.00001 -0.00028 -1.14598 D37 0.97029 -0.00001 -0.00031 -0.00006 -0.00037 0.96992 D38 3.08863 0.00000 -0.00029 0.00003 -0.00026 3.08837 D39 -1.05188 0.00000 -0.00000 0.00000 -0.00000 -1.05189 D40 1.07796 -0.00000 -0.00003 0.00004 0.00001 1.07798 D41 -3.13991 0.00000 -0.00006 0.00007 0.00001 -3.13990 D42 3.12062 0.00000 0.00002 0.00001 0.00003 3.12066 D43 -1.03271 0.00000 0.00000 0.00005 0.00005 -1.03266 D44 1.03259 0.00000 -0.00003 0.00008 0.00005 1.03264 D45 1.01074 -0.00000 0.00001 -0.00009 -0.00007 1.01066 D46 3.14058 -0.00000 -0.00001 -0.00005 -0.00006 3.14053 D47 -1.07729 -0.00000 -0.00004 -0.00002 -0.00006 -1.07735 D48 -0.01141 -0.00000 0.00002 -0.00004 -0.00002 -0.01144 D49 -3.13673 -0.00000 0.00004 -0.00003 0.00001 -3.13672 D50 2.06644 0.00000 0.00001 -0.00003 -0.00002 2.06642 D51 -1.05888 0.00000 0.00004 -0.00002 0.00002 -1.05886 D52 -2.10766 0.00000 0.00003 0.00004 0.00007 -2.10760 D53 1.05020 0.00000 0.00005 0.00005 0.00010 1.05030 D54 1.00231 -0.00000 0.00004 0.00006 0.00010 1.00242 D55 3.09675 0.00000 0.00007 0.00005 0.00012 3.09687 D56 -1.09528 0.00000 0.00002 0.00007 0.00009 -1.09518 D57 -1.14172 0.00000 0.00016 -0.00006 0.00010 -1.14162 D58 0.95272 0.00000 0.00018 -0.00006 0.00012 0.95284 D59 3.04387 0.00000 0.00014 -0.00005 0.00009 3.04396 D60 3.07889 -0.00000 0.00014 -0.00005 0.00009 3.07898 D61 -1.10985 -0.00000 0.00016 -0.00006 0.00010 -1.10975 D62 0.98130 -0.00000 0.00012 -0.00004 0.00008 0.98138 D63 2.38481 0.00000 -0.00002 0.00001 -0.00001 2.38480 D64 -0.78773 -0.00000 0.00004 -0.00009 -0.00005 -0.78778 D65 -1.74587 0.00000 -0.00007 0.00006 -0.00001 -1.74588 D66 1.36477 -0.00000 -0.00001 -0.00004 -0.00005 1.36472 D67 0.32407 0.00000 -0.00004 0.00003 -0.00001 0.32406 D68 -2.84847 -0.00000 0.00002 -0.00006 -0.00004 -2.84852 D69 -0.01248 0.00000 0.00004 0.00000 0.00005 -0.01243 D70 -3.14059 0.00000 0.00002 0.00001 0.00002 -3.14057 D71 3.10645 0.00000 0.00002 0.00002 0.00004 3.10649 D72 -0.02166 0.00000 -0.00001 0.00003 0.00002 -0.02165 D73 2.84485 0.00000 0.00006 0.00012 0.00019 2.84503 D74 -0.29882 0.00000 0.00007 0.00012 0.00019 -0.29863 D75 -0.31089 0.00000 0.00009 0.00012 0.00021 -0.31068 D76 2.82863 0.00000 0.00010 0.00012 0.00022 2.82885 D77 3.12885 0.00000 0.00001 0.00002 0.00002 3.12887 D78 -0.03064 0.00000 0.00002 0.00001 0.00003 -0.03062 D79 -0.01068 0.00000 0.00000 0.00002 0.00002 -0.01067 D80 3.11301 0.00000 0.00001 0.00001 0.00002 3.11303 D81 -3.13203 -0.00000 -0.00001 -0.00001 -0.00002 -3.13205 D82 0.00205 -0.00000 -0.00001 -0.00001 -0.00001 0.00204 D83 0.00752 -0.00000 -0.00000 -0.00001 -0.00001 0.00751 D84 -3.14158 0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D85 0.00657 -0.00000 0.00000 -0.00001 -0.00001 0.00656 D86 3.13908 -0.00000 0.00000 -0.00001 -0.00001 3.13908 D87 -3.11733 -0.00000 -0.00001 0.00000 -0.00001 -3.11734 D88 0.01519 -0.00000 -0.00001 0.00000 -0.00001 0.01518 D89 3.13908 0.00000 -0.00001 0.00000 -0.00001 3.13908 D90 0.00081 0.00000 -0.00000 0.00000 -0.00000 0.00081 D91 0.00654 0.00000 -0.00001 0.00000 -0.00001 0.00653 D92 -3.13173 0.00000 -0.00000 0.00000 -0.00000 -3.13174 D93 3.14099 -0.00000 0.00001 -0.00000 0.00001 3.14100 D94 0.00256 -0.00000 0.00001 0.00000 0.00001 0.00257 D95 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00392 D96 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D97 -0.00031 0.00000 -0.00000 0.00001 0.00000 -0.00030 D98 -3.13435 -0.00000 -0.00000 -0.00000 -0.00000 -3.13436 D99 3.13811 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D101 -3.12621 0.00000 0.00002 0.00001 0.00003 -3.12618 D102 0.01441 0.00000 0.00004 -0.00001 0.00003 0.01444 D103 -0.00005 -0.00000 -0.00001 0.00001 -0.00000 -0.00005 D104 3.14057 -0.00000 0.00002 -0.00001 0.00000 3.14057 D105 -0.01246 0.00000 0.00004 -0.00002 0.00002 -0.01244 D106 3.12603 -0.00000 -0.00002 -0.00000 -0.00002 3.12601 D107 -3.13834 0.00000 0.00007 -0.00001 0.00005 -3.13828 D108 0.00015 0.00000 0.00001 0.00000 0.00001 0.00016 D109 3.14127 -0.00000 0.00001 -0.00003 -0.00001 3.14126 D110 -0.00007 0.00000 -0.00001 0.00001 -0.00000 -0.00007 D111 0.00066 -0.00000 -0.00001 -0.00000 -0.00002 0.00064 D112 -3.14068 0.00000 -0.00004 0.00003 -0.00001 -3.14069 D113 -3.14124 0.00000 0.00001 0.00000 0.00001 -3.14123 D114 0.00008 0.00000 -0.00002 0.00003 0.00001 0.00009 D115 0.00010 -0.00000 0.00003 -0.00003 -0.00000 0.00009 D116 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 D117 0.00000 0.00000 -0.00003 0.00004 0.00001 0.00001 D118 -3.14103 -0.00000 -0.00004 0.00003 -0.00001 -3.14104 D119 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D120 0.00084 -0.00000 -0.00001 -0.00000 -0.00001 0.00083 D121 3.13840 -0.00000 -0.00005 -0.00001 -0.00006 3.13834 D122 -0.00013 -0.00000 0.00001 -0.00003 -0.00002 -0.00014 D123 -0.00374 -0.00000 -0.00003 -0.00000 -0.00004 -0.00378 D124 3.14092 0.00000 0.00002 -0.00002 0.00000 3.14092 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001931 0.000006 NO RMS Displacement 0.000331 0.000004 NO Predicted change in Energy=-1.148152D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976956 7.926829 6.671603 2 9 0 -1.995640 10.816209 2.821632 3 9 0 2.361846 9.384956 -0.059991 4 8 0 1.085267 8.420636 4.463536 5 7 0 1.126463 11.194127 5.091481 6 7 0 2.135874 10.915742 5.947348 7 7 0 2.712423 12.610292 4.573027 8 7 0 -0.490988 7.381782 6.489637 9 7 0 3.766982 4.254359 11.993078 10 6 0 3.058972 11.788162 5.597379 11 6 0 1.491792 12.203643 4.282903 12 6 0 -0.102691 10.428025 5.113294 13 6 0 -0.055544 9.191679 4.176640 14 6 0 -1.349979 8.337111 4.371948 15 6 0 -1.364642 7.114851 3.443240 16 6 0 -1.476342 7.878731 5.801835 17 6 0 -2.192946 7.230614 8.033392 18 6 0 -0.873551 7.014431 7.765390 19 6 0 2.984462 4.723110 11.280892 20 6 0 0.121802 6.432084 8.682874 21 6 0 -0.114006 6.373765 10.060603 22 6 0 0.818183 5.812158 10.914938 23 6 0 2.013825 5.303397 10.398859 24 6 0 2.264635 5.363808 9.025599 25 6 0 1.323322 5.924586 8.179228 26 6 0 0.066413 9.650734 2.727007 27 6 0 1.175763 9.299406 1.962189 28 6 0 1.278330 9.740045 0.654523 29 6 0 0.313131 10.529127 0.055844 30 6 0 -0.798833 10.887046 0.807478 31 6 0 -0.898587 10.445595 2.113390 32 1 0 4.013756 11.838611 6.101714 33 1 0 0.844849 12.606530 3.517145 34 1 0 0.922027 7.982378 5.321053 35 1 0 -2.207894 8.970681 4.138176 36 1 0 -2.743102 7.005337 8.934153 37 1 0 -1.027030 6.785259 10.475294 38 1 0 0.628923 5.772950 11.981223 39 1 0 3.192229 4.969644 8.627163 40 1 0 1.512554 5.966423 7.113888 41 1 0 1.952782 8.684182 2.394510 42 1 0 0.432508 10.852749 -0.970871 43 1 0 -1.589077 11.502737 0.395075 44 1 0 -0.928971 11.082364 4.836352 45 1 0 -0.244037 10.104537 6.143836 46 1 0 -0.480297 6.499491 3.616483 47 1 0 -2.253641 6.508142 3.627236 48 1 0 -1.373719 7.423951 2.396739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912614 0.000000 3 F 8.714546 5.416635 0.000000 4 O 4.649845 4.233982 4.798110 0.000000 5 N 5.478145 3.878474 5.597940 2.843987 0.000000 6 N 5.966505 5.181642 6.203426 3.087237 1.352375 7 N 7.662107 5.334039 5.656019 4.495870 2.188513 8 N 2.551514 5.245333 7.419501 2.769275 4.370922 9 N 9.342688 12.664166 13.174745 9.013515 10.137296 10 C 7.245432 5.847954 6.186051 4.064646 2.084083 11 C 6.630742 4.027712 5.250021 3.809073 1.344018 12 C 4.116517 2.997608 5.824501 2.421372 1.448519 13 C 4.044668 2.870386 4.881616 1.406509 2.498774 14 C 2.846718 2.994376 5.875177 2.438398 3.848770 15 C 3.698810 3.805864 5.595777 2.957724 5.055966 16 C 1.735123 4.216640 7.166687 2.940501 4.274464 17 C 1.718679 6.329128 9.533634 4.990662 5.948340 18 C 2.540305 6.336666 8.793394 4.088597 5.349739 19 C 8.188276 11.553629 12.277462 7.984672 9.145219 20 C 3.985194 7.619598 9.496049 4.762921 6.048512 21 C 4.700405 8.699342 10.845438 6.079070 7.033266 22 C 6.072957 9.922688 11.644606 6.963913 7.935571 23 C 6.758899 10.192216 11.232443 6.768121 7.978495 24 C 6.291633 9.293429 9.936147 5.616718 7.124980 25 C 4.977379 7.977926 8.996522 4.482555 6.110728 26 C 5.271981 2.370517 3.620361 2.359393 3.016040 27 C 6.427101 3.618996 2.345916 2.652765 3.658533 28 C 7.589497 4.071041 1.345595 4.035678 4.671618 29 C 7.833575 3.614198 2.349422 4.946684 5.144062 30 C 6.920627 2.343968 3.605367 4.795808 4.706776 31 C 5.607238 1.357383 4.059429 3.682298 3.678335 32 H 8.030995 6.922217 6.834898 4.789805 3.126083 33 H 6.815894 3.428902 5.047348 4.298275 2.133711 34 H 4.126638 4.773938 5.744209 0.976757 3.226427 35 H 2.845934 2.276908 6.219225 3.354596 4.119519 36 H 2.454173 7.241847 10.612149 6.053585 6.876454 37 H 4.424190 8.704327 11.368163 6.578563 7.284305 38 H 6.770052 10.780579 12.690171 7.983364 8.780960 39 H 7.115336 9.736555 9.780141 5.803829 7.450680 40 H 4.918791 7.365549 7.992009 3.637321 5.618549 41 H 6.570345 4.507550 2.585148 2.258962 3.775749 42 H 8.865262 4.503368 2.589684 5.989495 6.111483 43 H 7.355823 2.554368 4.505760 5.762277 5.433748 44 H 4.185665 2.295150 6.138799 3.358712 2.074221 45 H 3.534091 3.822516 6.767267 2.725066 2.042775 46 H 4.195755 4.643502 5.469932 2.619024 5.176573 47 H 3.435699 4.390331 6.570725 3.937682 5.960501 48 H 4.593226 3.474872 4.882162 3.363278 5.265621 6 7 8 9 10 6 N 0.000000 7 N 2.256694 0.000000 8 N 4.436593 6.424372 0.000000 9 N 9.142505 11.224566 7.628823 0.000000 10 C 1.317461 1.358415 5.728396 9.907796 0.000000 11 C 2.200888 1.318892 5.661398 11.305503 2.087229 12 C 2.438173 3.602644 3.365218 10.020976 3.475690 13 C 3.303046 4.416523 2.969056 10.004276 4.296560 14 C 4.613284 5.899459 2.476918 10.046580 5.731516 15 C 5.742033 6.935326 3.180418 10.373799 6.785905 16 C 4.721517 6.437654 1.300366 8.885944 5.991204 17 C 6.055612 8.060875 2.302757 7.749706 7.368042 18 C 5.251871 7.373198 1.381610 6.857542 6.553893 19 C 8.216781 10.357466 6.488715 1.157270 9.067681 20 C 5.625192 7.859543 2.467332 5.383983 6.843597 21 C 6.527663 8.774763 3.729613 4.825807 7.700899 22 C 7.242916 9.488025 4.874520 3.504930 8.307237 23 C 7.164445 9.371184 5.086825 2.591443 8.136260 24 C 6.349503 8.516892 4.254031 3.506259 7.325025 25 C 5.527492 7.722237 2.875736 4.827689 6.637766 26 C 4.031564 4.378144 4.429020 11.343506 4.665088 27 C 4.406342 4.487735 5.191640 11.523266 4.791137 28 C 5.489230 5.064545 6.537618 12.839352 5.638909 29 C 6.179133 5.522028 7.207363 13.921184 6.311373 30 C 5.918749 5.429351 6.683455 13.782483 6.215933 31 C 4.912049 4.875974 5.357670 12.558151 5.440858 32 H 2.098084 2.150777 6.348743 9.606766 1.080977 33 H 3.229767 2.145398 6.157773 12.253125 3.146338 34 H 3.235784 5.018232 1.929486 8.155232 4.373430 35 H 5.091629 6.135583 3.316886 10.938113 6.148768 36 H 6.929407 8.955316 3.345053 7.701045 8.226392 37 H 6.896894 9.096773 4.065543 5.629535 8.094350 38 H 8.070121 10.294250 5.830956 3.486212 9.101723 39 H 6.607071 8.662895 4.894234 3.488747 7.462542 40 H 5.122998 7.213644 2.531228 5.640931 6.211591 41 H 4.199529 4.553827 4.943513 10.726004 4.595294 42 H 7.125109 6.246742 8.280075 14.923855 7.135491 43 H 6.711748 6.097939 7.438531 14.688091 6.982105 44 H 3.264254 3.957734 4.076701 10.949537 4.120801 45 H 2.522031 4.181735 2.755714 9.193829 3.747409 46 H 5.637425 6.960628 3.005589 9.656466 6.664865 47 H 6.639105 7.924175 3.473260 10.550581 7.744930 48 H 6.092345 6.952044 4.187219 11.338555 6.995655 11 12 13 14 15 11 C 0.000000 12 C 2.526804 0.000000 13 C 3.387841 1.551804 0.000000 14 C 4.799339 2.545043 1.563328 0.000000 15 C 5.895765 3.919021 2.562192 1.535133 0.000000 16 C 5.460937 2.976560 2.526610 1.506869 2.481725 17 C 7.237021 4.808283 4.825847 3.916772 4.665725 18 C 6.682102 4.390953 4.276526 3.673134 4.351119 19 C 10.351729 8.950746 8.926374 8.920868 9.277064 20 C 7.385629 5.362821 5.287056 4.937545 5.489030 21 C 8.363485 6.396329 6.524192 6.143545 6.775160 22 C 9.235189 7.470832 7.588757 7.340779 7.892276 23 C 9.235304 7.660200 7.623453 7.539380 7.942042 24 C 8.359055 6.823244 6.599108 6.600184 6.884805 25 C 7.391636 5.631556 5.347511 5.240438 5.574178 26 C 3.312077 2.515381 1.525464 2.537243 2.998601 27 C 3.730975 3.582972 2.536044 3.621094 3.663257 28 C 4.390902 4.718175 3.805947 4.763978 4.653374 29 C 4.696943 5.075522 4.348063 5.118557 5.093786 30 C 4.365658 4.385814 3.844216 4.417168 4.636468 31 C 3.675789 3.103737 2.557348 3.122586 3.616568 32 H 3.130755 4.462271 5.222199 6.634926 7.636004 33 H 1.080388 2.862063 3.592610 4.876053 5.919954 34 H 4.384229 2.659775 1.930735 2.487699 3.083446 35 H 4.915349 2.739815 2.164008 1.091824 2.153628 36 H 8.160321 5.769361 5.885320 4.952588 5.662355 37 H 8.605176 6.547916 6.812319 6.305820 7.047865 38 H 10.067894 8.329072 8.547965 8.269947 8.869732 39 H 8.607835 7.279953 6.941237 7.076605 7.227728 40 H 6.849659 5.149495 4.635584 4.618711 4.803207 41 H 4.020591 3.828544 2.732565 3.865093 3.816796 42 H 5.527128 6.122409 5.430858 6.168583 6.056897 43 H 5.009813 5.062206 4.689663 5.088602 5.347450 44 H 2.724640 1.089768 2.184670 2.815907 4.227497 45 H 3.298851 1.089331 2.176856 2.736145 4.181770 46 H 6.072117 4.220949 2.782458 2.168853 1.091214 47 H 6.848131 4.711735 3.512101 2.171712 1.091911 48 H 5.883385 4.244955 2.833813 2.176207 1.091233 16 17 18 19 20 16 C 0.000000 17 C 2.431754 0.000000 18 C 2.228435 1.363584 0.000000 19 C 7.738009 6.606011 5.700278 0.000000 20 C 3.598227 2.533285 1.473646 4.226714 0.000000 21 C 4.717837 3.027501 2.501072 3.716756 1.398979 22 C 5.973224 4.402525 3.771880 2.452083 2.418960 23 C 6.320304 5.196779 4.266115 1.434173 2.792542 24 C 5.541877 4.933505 3.763097 2.452548 2.418762 25 C 4.160384 3.753814 2.487022 3.717964 1.398165 26 C 3.869710 6.254551 5.763587 10.293951 6.770164 27 C 4.877998 7.244834 6.564903 10.538126 7.382410 28 C 6.127604 8.531982 7.913533 11.874352 8.759828 29 C 6.575958 8.988987 8.555607 12.916948 9.552383 30 C 5.869632 8.217474 7.963371 12.727915 9.094840 31 C 4.530697 6.859876 6.612006 11.483379 7.765796 32 H 6.775822 7.967947 7.065855 8.860796 7.144245 33 H 5.741065 7.650174 7.229942 11.269518 8.082780 34 H 2.448278 4.198212 3.183678 7.099024 3.787560 35 H 2.120208 4.266236 4.331751 9.799021 5.703178 36 H 3.489830 1.079255 2.204837 6.597024 2.932478 37 H 4.820662 2.742368 2.723904 4.581868 2.158081 38 H 6.859394 5.066862 4.644561 2.672301 3.401578 39 H 6.183917 5.870661 4.631887 2.673242 3.401377 40 H 3.783108 4.021741 2.686313 4.590889 2.147732 41 H 4.900766 7.148210 6.294647 9.783775 6.925891 42 H 7.639243 10.054334 9.631238 13.935230 10.622317 43 H 6.509929 8.772661 8.659007 13.615492 9.865406 44 H 3.390433 5.162817 5.013025 9.863426 6.125762 45 H 2.567052 3.953239 3.546051 8.110013 4.479672 46 H 2.769507 4.793411 4.199195 8.596700 5.102488 47 H 2.685440 4.465408 4.391503 9.444708 5.586412 48 H 3.436864 5.699156 5.407429 10.257508 6.537269 21 22 23 24 25 21 C 0.000000 22 C 1.383571 0.000000 23 C 2.405778 1.398118 0.000000 24 C 2.783735 2.421332 1.397283 0.000000 25 C 2.409823 2.784227 2.406124 1.384517 0.000000 26 C 8.034470 9.074252 9.030452 7.929828 6.722403 27 C 8.706732 9.614598 9.372718 8.158819 7.075504 28 C 10.086862 10.996188 10.732049 9.497324 8.436879 29 C 10.841802 11.850097 11.712326 10.533062 9.392105 30 C 10.317898 11.424972 11.449138 10.364772 9.136314 31 C 8.964015 10.093726 10.177099 9.143805 7.884845 32 H 7.910485 8.348471 8.073055 7.316530 6.821304 33 H 9.087552 10.044479 10.102487 9.209554 8.161637 34 H 5.111196 6.001016 5.844063 4.731085 3.544672 35 H 6.797314 8.065849 8.394524 7.543206 6.170760 36 H 2.929149 4.246167 5.260258 5.270712 4.274779 37 H 1.083932 2.131906 3.383571 3.867454 3.396591 38 H 2.145158 1.083660 2.154602 3.402744 3.867861 39 H 3.867493 3.402917 2.153819 1.083765 2.146014 40 H 3.390392 3.867032 3.388497 2.140890 1.082824 41 H 8.269137 9.062756 8.689248 7.422498 6.440073 42 H 11.918616 12.916221 12.750162 11.550523 10.430946 43 H 11.041042 12.200210 12.308062 11.270469 10.009538 44 H 7.080104 8.232669 8.543887 7.775011 6.546015 45 H 5.410788 6.505094 6.801037 6.088720 4.906264 46 H 6.455746 7.444859 7.324746 6.171139 4.939858 47 H 6.781173 7.939213 8.094291 7.132086 5.818577 48 H 7.837383 8.942149 8.944614 7.837321 6.554334 26 27 28 29 30 26 C 0.000000 27 C 1.392493 0.000000 28 C 2.402480 1.383717 0.000000 29 C 2.822686 2.427035 1.382996 0.000000 30 C 2.441661 2.784419 2.377733 1.389073 0.000000 31 C 1.392679 2.374771 2.713864 2.389295 1.382113 32 H 5.635332 5.624716 6.446582 7.208461 7.217716 33 H 3.157057 3.669395 4.074217 4.071723 3.605636 34 H 3.200713 3.616755 4.999285 5.880401 5.636561 35 H 2.761583 4.036349 4.988138 5.044775 4.092854 36 H 7.308909 8.320369 9.602230 10.029059 9.213614 37 H 8.333217 9.145829 10.511565 11.152467 10.504447 38 H 10.049583 10.635599 12.018889 12.842726 12.371137 39 H 8.154457 8.199686 9.485922 10.614357 10.587337 40 H 5.908485 6.145096 7.484549 8.489574 8.326214 41 H 2.145499 1.081277 2.144128 3.400241 3.865574 42 H 3.905531 3.401197 2.143696 1.083110 2.163309 43 H 3.407120 3.867150 3.375858 2.163651 1.083345 44 H 2.736730 3.983674 4.915455 4.970125 4.035704 45 H 3.460786 4.488903 5.708154 6.128162 5.421885 46 H 3.319698 3.649487 4.729394 5.435591 5.219446 47 H 4.008610 4.724865 5.635339 5.959151 5.407615 48 H 2.672381 3.194687 3.928482 4.238793 3.853475 31 32 33 34 35 31 C 0.000000 32 H 6.479069 0.000000 33 H 3.111228 4.160729 0.000000 34 H 4.435220 5.003874 4.964154 0.000000 35 H 2.826555 7.126671 4.787935 3.488889 0.000000 36 H 7.858780 8.777151 8.578504 5.238537 5.210606 37 H 9.128855 8.371028 9.263205 5.638982 6.806583 38 H 11.024564 9.100438 10.880490 7.023200 8.932323 39 H 9.441931 7.364477 9.483908 5.016049 8.082118 40 H 7.133131 6.462439 7.581123 2.761712 5.632243 41 H 3.363318 5.285963 4.227605 3.181138 4.520362 42 H 3.383822 7.988662 4.836121 6.933035 6.051138 43 H 2.132353 8.004391 4.109705 6.554680 4.561255 44 H 2.796591 5.157868 2.685112 3.642945 2.565599 45 H 4.097469 4.597564 3.787499 2.557389 3.027381 46 H 4.243347 7.408043 6.249945 2.659140 3.059989 47 H 4.430738 8.591695 6.841279 3.889377 2.515403 48 H 3.071867 7.889293 5.747737 3.759508 2.474030 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.708923 2.456577 0.000000 39 H 6.282232 4.951181 4.297157 0.000000 40 H 4.743766 4.291740 4.950675 2.470805 0.000000 41 H 8.224158 8.819539 10.106084 7.360706 5.463748 42 H 11.090382 12.234763 13.914010 11.590912 9.508208 43 H 9.719785 11.143667 13.114450 11.545972 9.241933 44 H 6.058481 7.090303 9.036929 8.289746 6.109098 45 H 4.861711 5.512913 7.321187 6.658977 4.598979 46 H 5.801187 6.886499 8.469185 6.398031 4.060475 47 H 5.352583 6.962562 8.867851 7.551407 5.160855 48 H 6.692401 8.111176 9.929688 8.104918 5.718956 41 42 43 44 45 41 H 0.000000 42 H 4.282488 0.000000 43 H 4.948409 2.524896 0.000000 44 H 4.474190 5.969103 4.509700 0.000000 45 H 4.571748 7.185861 6.067318 1.770536 0.000000 46 H 3.490840 6.389671 6.053043 4.763624 4.409047 47 H 4.893747 6.872670 5.986191 4.913270 4.827613 48 H 3.557217 5.134190 4.548574 4.419672 4.743676 46 47 48 46 H 0.000000 47 H 1.773397 0.000000 48 H 1.772175 1.768359 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301491 0.0724438 0.0654645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4715731977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000071 -0.000056 0.000063 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2804 2685. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 6 cycles NFock= 6 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 -0.000001725 0.000001864 0.000001970 2 9 0.000002570 -0.000001584 0.000002169 3 9 0.000001974 0.000000107 -0.000002068 4 8 0.000002539 -0.000006410 0.000005629 5 7 0.000000221 0.000002643 -0.000002215 6 7 0.000002772 -0.000002602 0.000006705 7 7 -0.000000502 0.000001500 0.000000046 8 7 -0.000004918 0.000005432 -0.000004950 9 7 -0.000004506 0.000000741 -0.000005626 10 6 -0.000004961 -0.000003201 -0.000005199 11 6 -0.000000859 -0.000003124 0.000003858 12 6 0.000002814 -0.000004983 -0.000001120 13 6 -0.000002758 0.000004588 -0.000001821 14 6 0.000006366 0.000004369 0.000002464 15 6 -0.000003708 0.000001777 0.000001014 16 6 0.000005339 -0.000008522 0.000002733 17 6 -0.000002153 0.000000564 -0.000001476 18 6 0.000001195 -0.000001191 0.000001302 19 6 0.000004615 -0.000004702 0.000006237 20 6 0.000000036 0.000000138 -0.000001532 21 6 0.000000740 -0.000002368 -0.000000299 22 6 -0.000002386 0.000000791 -0.000004073 23 6 -0.000000182 -0.000000919 -0.000001892 24 6 -0.000004673 0.000001431 -0.000002245 25 6 0.000002328 -0.000000982 0.000000295 26 6 -0.000001342 0.000004138 -0.000000030 27 6 0.000004881 -0.000001892 -0.000001953 28 6 -0.000006210 0.000001572 0.000004503 29 6 0.000003054 0.000001865 -0.000003461 30 6 0.000002160 -0.000000329 0.000001141 31 6 -0.000001416 0.000003343 0.000001121 32 1 0.000000346 -0.000000215 0.000000117 33 1 0.000001328 0.000001360 -0.000000997 34 1 0.000004119 -0.000002410 0.000001883 35 1 -0.000002484 0.000003909 -0.000000508 36 1 -0.000000455 0.000000132 0.000000047 37 1 -0.000000535 -0.000000678 0.000001331 38 1 -0.000000754 -0.000001114 0.000000714 39 1 0.000000618 -0.000001487 -0.000001315 40 1 0.000000711 -0.000000739 -0.000000754 41 1 -0.000001690 0.000002066 -0.000000940 42 1 -0.000000452 0.000000855 0.000001202 43 1 -0.000000767 0.000001296 0.000000758 44 1 -0.000000554 0.000001694 -0.000002492 45 1 -0.000001056 0.000000785 0.000001670 46 1 0.000000184 0.000001118 0.000000003 47 1 -0.000000021 0.000000027 -0.000000313 48 1 0.000000158 -0.000000652 -0.000001629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008522 RMS 0.000002738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011896 RMS 0.000002192 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= -8.04D-09 DEPred=-1.15D-08 R= 7.00D-01 Trust test= 7.00D-01 RLast= 1.28D-03 DXMaxT set to 9.23D-02 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00298 0.00347 0.00747 0.00833 Eigenvalues --- 0.00969 0.01116 0.01267 0.01540 0.01641 Eigenvalues --- 0.01811 0.01884 0.02035 0.02113 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02219 Eigenvalues --- 0.02228 0.02238 0.02243 0.02250 0.02263 Eigenvalues --- 0.02264 0.02276 0.02293 0.02301 0.02310 Eigenvalues --- 0.02394 0.02477 0.02530 0.02584 0.03156 Eigenvalues --- 0.04341 0.04606 0.04761 0.05113 0.05397 Eigenvalues --- 0.05549 0.05610 0.05948 0.06535 0.06656 Eigenvalues --- 0.06968 0.08295 0.08490 0.09558 0.12669 Eigenvalues --- 0.15598 0.15742 0.15979 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16004 Eigenvalues --- 0.16013 0.16031 0.16215 0.16865 0.17266 Eigenvalues --- 0.18618 0.19374 0.20565 0.22006 0.22133 Eigenvalues --- 0.22275 0.22961 0.23327 0.23406 0.23670 Eigenvalues --- 0.23892 0.24372 0.24773 0.24927 0.24980 Eigenvalues --- 0.25007 0.25114 0.25229 0.25725 0.25892 Eigenvalues --- 0.27288 0.28740 0.29641 0.29869 0.30241 Eigenvalues --- 0.31017 0.32605 0.33479 0.34562 0.34695 Eigenvalues --- 0.34707 0.34763 0.34963 0.35078 0.35442 Eigenvalues --- 0.35495 0.35533 0.35571 0.35597 0.35631 Eigenvalues --- 0.35671 0.35912 0.35929 0.36106 0.36322 Eigenvalues --- 0.38402 0.39956 0.40375 0.42192 0.42787 Eigenvalues --- 0.43268 0.43596 0.46044 0.46080 0.46900 Eigenvalues --- 0.47022 0.47113 0.47189 0.47331 0.47843 Eigenvalues --- 0.48230 0.48568 0.49615 0.51027 0.52481 Eigenvalues --- 0.52557 0.53238 0.54003 0.55920 0.60221 Eigenvalues --- 0.65308 0.65608 1.30176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.58096606D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87304 0.28150 -0.10535 -0.04920 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27891 0.00000 0.00000 0.00001 0.00001 3.27892 R2 3.24783 -0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54281 0.00000 -0.00000 0.00001 0.00001 2.54281 R5 2.65792 0.00001 0.00000 0.00001 0.00002 2.65793 R6 1.84580 0.00000 -0.00000 0.00000 0.00000 1.84580 R7 2.55562 0.00000 -0.00000 0.00001 0.00000 2.55562 R8 2.53983 -0.00000 0.00000 -0.00001 -0.00000 2.53982 R9 2.73730 -0.00001 0.00000 -0.00001 -0.00000 2.73730 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45734 -0.00001 0.00000 -0.00001 -0.00001 2.45732 R14 2.61087 -0.00000 -0.00000 0.00000 -0.00000 2.61086 R15 2.18692 -0.00001 0.00000 -0.00001 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 -0.00000 0.00000 0.00000 2.04164 R18 2.93248 -0.00001 0.00000 -0.00002 -0.00002 2.93247 R19 2.05936 0.00000 -0.00000 0.00001 0.00001 2.05937 R20 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854 R21 2.95426 -0.00000 0.00001 -0.00001 -0.00001 2.95426 R22 2.88271 0.00000 -0.00001 0.00001 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06325 0.00000 -0.00000 0.00001 0.00001 2.06326 R26 2.06210 0.00000 -0.00000 -0.00000 -0.00000 2.06209 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06342 R28 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R29 2.57680 0.00000 -0.00000 0.00000 0.00000 2.57680 R30 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R31 2.78479 -0.00000 0.00000 -0.00001 -0.00001 2.78478 R32 2.71019 0.00000 -0.00000 0.00001 0.00001 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64368 R34 2.64215 0.00000 -0.00000 -0.00000 -0.00000 2.64215 R35 2.61457 -0.00000 0.00000 -0.00001 -0.00000 2.61457 R36 2.04833 0.00000 -0.00000 0.00000 0.00000 2.04834 R37 2.64206 0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 -0.00000 -0.00000 -0.00000 2.64048 R40 2.61636 -0.00000 0.00000 -0.00001 -0.00000 2.61635 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 0.00000 -0.00000 2.63178 R45 2.61485 0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04332 -0.00000 0.00000 -0.00001 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61182 R51 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 0.00000 -0.00000 1.56223 A2 1.86449 0.00001 0.00001 0.00001 0.00002 1.86452 A3 1.90972 0.00000 0.00000 0.00001 0.00001 1.90972 A4 2.11176 0.00000 -0.00001 0.00001 0.00000 2.11176 A5 2.26136 -0.00001 0.00000 -0.00002 -0.00001 2.26135 A6 1.79112 -0.00001 -0.00000 -0.00001 -0.00002 1.79111 A7 1.78788 -0.00000 -0.00000 -0.00001 -0.00001 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00682 0.00000 0.00000 0.00001 0.00002 2.00683 A10 2.12450 -0.00000 -0.00000 -0.00000 -0.00000 2.12450 A11 2.15185 -0.00000 -0.00000 -0.00001 -0.00001 2.15184 A12 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A13 2.14569 0.00000 -0.00001 0.00001 0.00001 2.14569 A14 2.20822 -0.00000 0.00001 -0.00001 -0.00001 2.20821 A15 1.96763 -0.00000 -0.00000 0.00001 0.00000 1.96763 A16 1.89864 -0.00000 -0.00001 -0.00002 -0.00002 1.89862 A17 1.85606 0.00000 0.00001 0.00001 0.00001 1.85607 A18 1.92626 -0.00000 -0.00000 -0.00002 -0.00002 1.92624 A19 1.91598 0.00000 0.00001 0.00001 0.00002 1.91600 A20 1.89688 -0.00000 -0.00000 0.00001 0.00001 1.89689 A21 1.91589 0.00000 0.00001 0.00001 0.00002 1.91591 A22 1.92457 0.00000 0.00001 -0.00001 0.00000 1.92457 A23 1.86916 0.00000 0.00000 0.00002 0.00002 1.86919 A24 1.91235 -0.00000 0.00000 -0.00002 -0.00002 1.91233 A25 1.91374 -0.00000 -0.00001 -0.00001 -0.00002 1.91372 A26 1.92774 0.00000 -0.00001 0.00000 -0.00000 1.92774 A27 1.94717 0.00000 0.00000 0.00000 0.00000 1.94718 A28 1.93293 0.00000 -0.00000 0.00001 0.00001 1.93293 A29 1.88248 -0.00000 0.00000 -0.00001 -0.00000 1.88247 A30 1.90823 -0.00000 0.00001 -0.00002 -0.00001 1.90822 A31 1.90179 0.00000 -0.00000 0.00000 -0.00000 1.90179 A32 1.88999 0.00000 -0.00001 0.00001 0.00000 1.88999 A33 1.92325 -0.00000 0.00001 -0.00002 -0.00001 1.92325 A34 1.92648 0.00000 -0.00000 0.00001 0.00000 1.92648 A35 1.93341 0.00000 -0.00001 0.00002 0.00001 1.93342 A36 1.89624 0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89519 -0.00000 0.00000 -0.00001 -0.00000 1.89518 A38 1.88832 -0.00000 -0.00000 0.00000 0.00000 1.88832 A39 1.98318 0.00000 0.00000 -0.00000 0.00000 1.98318 A40 2.14094 0.00000 -0.00001 0.00000 -0.00000 2.14094 A41 2.15870 -0.00000 0.00000 -0.00000 0.00000 2.15870 A42 1.92824 -0.00000 0.00001 -0.00001 -0.00000 1.92824 A43 2.10985 0.00000 -0.00000 0.00000 0.00000 2.10985 A44 2.24488 0.00000 -0.00000 0.00000 0.00000 2.24488 A45 1.99024 0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08626 -0.00000 0.00000 -0.00001 -0.00001 2.08625 A47 2.20661 0.00000 0.00000 0.00001 0.00001 2.20662 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09394 0.00000 -0.00000 0.00000 -0.00000 2.09394 A50 2.07655 0.00000 -0.00000 0.00000 0.00000 2.07655 A51 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09777 0.00000 -0.00000 0.00001 0.00001 2.09778 A53 2.07759 -0.00000 0.00000 -0.00001 -0.00001 2.07759 A54 2.08974 0.00000 -0.00000 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0.00008 D116 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D117 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 D118 -3.14104 0.00000 -0.00001 0.00002 0.00001 -3.14102 D119 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13834 0.00000 0.00001 -0.00002 -0.00000 3.13834 D122 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00001 -0.00002 -0.00000 -0.00379 D124 3.14092 -0.00000 -0.00000 -0.00000 -0.00001 3.14091 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000904 0.000006 NO RMS Displacement 0.000141 0.000004 NO Predicted change in Energy=-2.962907D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976962 7.926831 6.671605 2 9 0 -1.995539 10.816224 2.821773 3 9 0 2.361831 9.384962 -0.060014 4 8 0 1.085310 8.420530 4.463575 5 7 0 1.126490 11.194140 5.091397 6 7 0 2.136025 10.915790 5.947134 7 7 0 2.712309 12.610387 4.572744 8 7 0 -0.490996 7.381773 6.489672 9 7 0 3.766932 4.254334 11.993117 10 6 0 3.059032 11.788249 5.597031 11 6 0 1.491661 12.203680 4.282782 12 6 0 -0.102611 10.427962 5.113329 13 6 0 -0.055477 9.191625 4.176678 14 6 0 -1.349947 8.337114 4.371978 15 6 0 -1.364674 7.114872 3.443251 16 6 0 -1.476335 7.878709 5.801853 17 6 0 -2.192984 7.230585 8.033394 18 6 0 -0.873582 7.014411 7.765415 19 6 0 2.984413 4.723097 11.280942 20 6 0 0.121762 6.432064 8.682904 21 6 0 -0.114123 6.373602 10.060612 22 6 0 0.818063 5.812000 10.914951 23 6 0 2.013778 5.303385 10.398901 24 6 0 2.264663 5.363940 9.025661 25 6 0 1.323355 5.924713 8.179284 26 6 0 0.066479 9.650709 2.727056 27 6 0 1.175803 9.299375 1.962197 28 6 0 1.278341 9.740054 0.654544 29 6 0 0.313153 10.529186 0.055911 30 6 0 -0.798784 10.887102 0.807586 31 6 0 -0.898515 10.445612 2.113487 32 1 0 4.013883 11.838746 6.101235 33 1 0 0.844602 12.606545 3.517109 34 1 0 0.922082 7.982283 5.321101 35 1 0 -2.207834 8.970732 4.138216 36 1 0 -2.743156 7.005308 8.934145 37 1 0 -1.027207 6.784977 10.475292 38 1 0 0.628739 5.772680 11.981221 39 1 0 3.192314 4.969888 8.627244 40 1 0 1.512651 5.966659 7.113959 41 1 0 1.952818 8.684121 2.394474 42 1 0 0.432509 10.852835 -0.970797 43 1 0 -1.589028 11.502821 0.395223 44 1 0 -0.928940 11.082259 4.836421 45 1 0 -0.243869 10.104492 6.143891 46 1 0 -0.480357 6.499470 3.616485 47 1 0 -2.253699 6.508197 3.627241 48 1 0 -1.373737 7.423980 2.396751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912534 0.000000 3 F 8.714559 5.416630 0.000000 4 O 4.649859 4.233969 4.798175 0.000000 5 N 5.478201 3.878283 5.597877 2.844076 0.000000 6 N 5.966688 5.181468 6.203245 3.087276 1.352377 7 N 7.662162 5.333737 5.655851 4.495992 2.188510 8 N 2.551513 5.245244 7.419553 2.769265 4.370993 9 N 9.342689 12.664044 13.174809 9.013450 10.137385 10 C 7.245584 5.847699 6.185793 4.064706 2.084070 11 C 6.630724 4.027424 5.249975 3.809203 1.344016 12 C 4.116525 2.997524 5.824499 2.421388 1.448516 13 C 4.044680 2.870354 4.881630 1.406517 2.498764 14 C 2.846717 2.994313 5.875187 2.438406 3.848753 15 C 3.698786 3.805816 5.595803 2.957740 5.055958 16 C 1.735127 4.216567 7.166714 2.940507 4.274521 17 C 1.718677 6.329043 9.533673 4.990670 5.948447 18 C 2.540303 6.336574 8.793449 4.088591 5.349841 19 C 8.188278 11.553512 12.277535 7.984616 9.145312 20 C 3.985191 7.619493 9.496111 4.762894 6.048617 21 C 4.700397 8.699276 10.845538 6.079093 7.033477 22 C 6.072950 9.922608 11.644704 6.963915 7.935763 23 C 6.758897 10.192099 11.232511 6.768068 7.978588 24 C 6.291632 9.293274 9.936173 5.616604 7.124963 25 C 4.977379 7.977773 8.996542 4.482439 6.110701 26 C 5.271979 2.370509 3.620361 2.359419 3.015943 27 C 6.427119 3.618993 2.345916 2.652819 3.658477 28 C 7.589493 4.071033 1.345598 4.035731 4.671519 29 C 7.833550 3.614200 2.349419 4.946732 5.143909 30 C 6.920577 2.343971 3.605363 4.795836 4.706590 31 C 5.607195 1.357381 4.059426 3.682314 3.678164 32 H 8.031209 6.921963 6.834568 4.789851 3.126072 33 H 6.815785 3.428578 5.047414 4.298426 2.133714 34 H 4.126679 4.773926 5.744283 0.976758 3.226542 35 H 2.845935 2.276825 6.219209 3.354606 4.119444 36 H 2.454172 7.241761 10.612188 6.053594 6.876568 37 H 4.424185 8.704308 11.368296 6.578640 7.284604 38 H 6.770042 10.780522 12.690292 7.983394 8.781211 39 H 7.115336 9.736373 9.780134 5.803666 7.450581 40 H 4.918799 7.365361 7.991982 3.637120 5.618401 41 H 6.570394 4.507546 2.585146 2.259033 3.775766 42 H 8.865229 4.503370 2.589684 5.989545 6.111325 43 H 7.355749 2.554372 4.505758 5.762299 5.433542 44 H 4.185573 2.295041 6.138816 3.358723 2.074204 45 H 3.534188 3.822483 6.767261 2.725052 2.042783 46 H 4.195730 4.643459 5.469985 2.619035 5.176606 47 H 3.435663 4.390276 6.570749 3.937696 5.960495 48 H 4.593208 3.474852 4.882172 3.363299 5.265582 6 7 8 9 10 6 N 0.000000 7 N 2.256704 0.000000 8 N 4.436762 6.424498 0.000000 9 N 9.142689 11.224873 7.628809 0.000000 10 C 1.317459 1.358416 5.728572 9.908123 0.000000 11 C 2.200894 1.318890 5.661455 11.305672 2.087220 12 C 2.438175 3.602636 3.365179 10.020904 3.475677 13 C 3.303019 4.416496 2.969037 10.004217 4.296513 14 C 4.613316 5.899415 2.476914 10.046556 5.731508 15 C 5.742064 6.935289 3.180445 10.373826 6.785897 16 C 4.721664 6.437719 1.300360 8.885927 5.991327 17 C 6.055868 8.061034 2.302759 7.749714 7.368299 18 C 5.252108 7.373379 1.381610 6.857540 6.554149 19 C 8.216977 10.357765 6.488704 1.157267 9.068008 20 C 5.625432 7.859772 2.467323 5.383984 6.843894 21 C 6.528042 8.775129 3.729618 4.825812 7.701355 22 C 7.243266 9.488405 4.874517 3.504938 8.307693 23 C 7.164653 9.371464 5.086812 2.591444 8.136582 24 C 6.349560 8.517033 4.254003 3.506256 7.325180 25 C 5.527547 7.722342 2.875705 4.827686 6.637896 26 C 4.031421 4.377976 4.429011 11.343461 4.664891 27 C 4.406194 4.487606 5.191671 11.523270 4.790935 28 C 5.489033 5.064323 6.537642 12.839371 5.638629 29 C 6.178902 5.521696 7.207367 13.921179 6.311030 30 C 5.918520 5.428987 6.683426 13.782434 6.215593 31 C 4.911859 4.875679 5.357628 12.558081 5.440583 32 H 2.098081 2.150770 6.348970 9.607214 1.080977 33 H 3.229776 2.145392 6.157776 12.253251 3.146329 34 H 3.235898 5.018396 1.929497 8.155156 4.373565 35 H 5.091615 6.135447 3.316877 10.938085 6.148693 36 H 6.929683 8.955491 3.345056 7.701065 8.226678 37 H 6.897381 9.097223 4.065569 5.629539 8.094906 38 H 8.070545 10.294709 5.830960 3.486226 9.102268 39 H 6.607002 8.662944 4.894198 3.488739 7.462573 40 H 5.122887 7.213603 2.531182 5.640924 6.211543 41 H 4.199441 4.553818 4.943580 10.726041 4.595181 42 H 7.124865 6.246385 8.280080 14.923862 7.135123 43 H 6.711508 6.097531 7.438483 14.688023 6.981744 44 H 3.264262 3.957701 4.076595 10.949432 4.120785 45 H 2.522065 4.181746 2.755691 9.193711 3.747433 46 H 5.637487 6.960665 3.005624 9.656503 6.664909 47 H 6.639161 7.924136 3.473294 10.550629 7.744943 48 H 6.092321 6.951944 4.187245 11.338578 6.995575 11 12 13 14 15 11 C 0.000000 12 C 2.526793 0.000000 13 C 3.387826 1.551794 0.000000 14 C 4.799273 2.545014 1.563325 0.000000 15 C 5.895712 3.918996 2.562190 1.535130 0.000000 16 C 5.460947 2.976554 2.526614 1.506868 2.481717 17 C 7.237083 4.808291 4.825854 3.916770 4.665715 18 C 6.682187 4.390933 4.276516 3.673130 4.351134 19 C 10.351892 8.950679 8.926322 8.920850 9.277098 20 C 7.385746 5.362780 5.287028 4.937532 5.489051 21 C 8.363711 6.396372 6.524214 6.143549 6.775162 22 C 9.235420 7.470848 7.588759 7.340774 7.892282 23 C 9.235453 7.660135 7.623403 7.539360 7.942071 24 C 8.359095 6.823097 6.599004 6.600146 6.884849 25 C 7.391649 5.631404 5.347405 5.240401 5.574225 26 C 3.311961 2.515356 1.525463 2.537236 2.998601 27 C 3.730933 3.582971 2.536057 3.621105 3.663277 28 C 4.390793 4.718157 3.805952 4.763974 4.653386 29 C 4.696727 5.075488 4.348066 5.118546 5.093792 30 C 4.365375 4.385760 3.844208 4.417139 4.636452 31 C 3.675539 3.103680 2.557334 3.122553 3.616546 32 H 3.130743 4.462263 5.222150 6.634940 7.636016 33 H 1.080389 2.862054 3.592611 4.875950 5.919868 34 H 4.384372 2.659795 1.930759 2.487741 3.083500 35 H 4.915192 2.739768 2.164005 1.091828 2.153627 36 H 8.160387 5.769374 5.885328 4.952586 5.662343 37 H 8.605476 6.548043 6.812397 6.305849 7.047859 38 H 10.068186 8.329134 8.547995 8.269952 8.869730 39 H 8.607805 7.279746 6.941091 7.076555 7.227786 40 H 6.849557 5.149254 4.635412 4.618656 4.803279 41 H 4.020655 3.828569 2.732592 3.865125 3.816835 42 H 5.526904 6.122373 5.430861 6.168569 6.056901 43 H 5.009487 5.062142 4.689650 5.088560 5.347421 44 H 2.724593 1.089772 2.184650 2.815808 4.227404 45 H 3.298845 1.089332 2.176865 2.736185 4.181804 46 H 6.072134 4.220934 2.782451 2.168845 1.091213 47 H 6.848064 4.711709 3.512100 2.171713 1.091912 48 H 5.883293 4.244934 2.833817 2.176212 1.091234 16 17 18 19 20 16 C 0.000000 17 C 2.431754 0.000000 18 C 2.228430 1.363586 0.000000 19 C 7.737995 6.606020 5.700278 0.000000 20 C 3.598215 2.533288 1.473643 4.226717 0.000000 21 C 4.717838 3.027490 2.501068 3.716759 1.398977 22 C 5.973217 4.402518 3.771874 2.452087 2.418956 23 C 6.320287 5.196784 4.266111 1.434177 2.792541 24 C 5.541847 4.933516 3.763091 2.452552 2.418759 25 C 4.160354 3.753828 2.487019 3.717966 1.398165 26 C 3.869708 6.254550 5.763580 10.293914 6.770145 27 C 4.878020 7.244863 6.564936 10.538140 7.382437 28 C 6.127612 8.531996 7.913558 11.874379 8.759854 29 C 6.575951 8.988977 8.555608 12.916950 9.552384 30 C 5.869601 8.217434 7.963337 12.727872 9.094802 31 C 4.530663 6.859836 6.611963 11.483316 7.765744 32 H 6.775988 7.968286 7.066188 8.861243 7.144636 33 H 5.741014 7.650144 7.229954 11.269634 8.082831 34 H 2.448316 4.198239 3.183686 7.098958 3.787533 35 H 2.120210 4.266232 4.331743 9.798998 5.703161 36 H 3.489831 1.079255 2.204840 6.597044 2.932488 37 H 4.820685 2.742347 2.723908 4.581868 2.158085 38 H 6.859394 5.066848 4.644554 2.672305 3.401574 39 H 6.183879 5.870677 4.631882 2.673245 3.401374 40 H 3.783067 4.021766 2.686315 4.590890 2.147735 41 H 4.900817 7.148277 6.294718 9.783824 6.925957 42 H 7.639234 10.054320 9.631239 13.935243 10.622322 43 H 6.509880 8.772595 8.658951 13.615429 9.865346 44 H 3.390343 5.162735 5.012929 9.863322 6.125661 45 H 2.567113 3.953304 3.546052 8.109902 4.479621 46 H 2.769495 4.793402 4.199215 8.596745 5.102518 47 H 2.685430 4.465390 4.391521 9.444762 5.586443 48 H 3.436862 5.699150 5.407444 10.257538 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405778 1.398117 0.000000 24 C 2.783732 2.421328 1.397282 0.000000 25 C 2.409822 2.784224 2.406124 1.384515 0.000000 26 C 8.034494 9.074261 9.030416 7.929744 6.722320 27 C 8.706801 9.614654 9.372732 8.158786 7.075471 28 C 10.086926 10.996246 10.732073 9.497305 8.436858 29 C 10.841839 11.850128 11.712325 10.533022 9.392064 30 C 10.317894 11.424960 11.449093 10.364690 9.136231 31 C 8.964002 10.093700 10.177035 9.143699 7.884740 32 H 7.911061 8.349059 8.073493 7.316772 6.821511 33 H 9.087693 10.044632 10.102583 9.209563 8.161615 34 H 5.111217 6.001009 5.844001 4.730963 3.544548 35 H 6.797314 8.065840 8.394499 7.543162 6.170718 36 H 2.929128 4.246158 5.260273 5.270741 4.274811 37 H 1.083933 2.131902 3.383569 3.867452 3.396594 38 H 2.145155 1.083661 2.154602 3.402742 3.867859 39 H 3.867491 3.402914 2.153819 1.083766 2.146012 40 H 3.390393 3.867029 3.388496 2.140887 1.082825 41 H 8.269245 9.062852 8.689300 7.422499 6.440076 42 H 11.918654 12.916256 12.750170 11.550495 10.430914 43 H 11.041013 12.200173 12.307997 11.270371 10.009439 44 H 7.080081 8.232629 8.543779 7.774831 6.545827 45 H 5.410830 6.505091 6.800934 6.088527 4.906075 46 H 6.455752 7.444872 7.324786 6.171203 4.939924 47 H 6.781162 7.939215 8.094338 7.132171 5.818665 48 H 7.837390 8.942159 8.944640 7.837357 6.554372 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402477 1.383715 0.000000 29 C 2.822690 2.427040 1.382996 0.000000 30 C 2.441662 2.784420 2.377727 1.389072 0.000000 31 C 1.392677 2.374772 2.713858 2.389297 1.382114 32 H 5.635121 5.624477 6.446250 7.208071 7.217348 33 H 3.156996 3.669444 4.074208 4.071578 3.605373 34 H 3.200746 3.616814 4.999344 5.880453 5.636593 35 H 2.761566 4.036343 4.988110 5.044737 4.092799 36 H 7.308909 8.320399 9.602243 10.029046 9.213570 37 H 8.333291 9.145941 10.511666 11.152540 10.504483 38 H 10.049618 10.635681 12.018971 12.842778 12.371147 39 H 8.154334 8.199612 9.485870 10.614288 10.587226 40 H 5.908347 6.145007 7.484481 8.489492 8.326094 41 H 2.145502 1.081275 2.144125 3.400242 3.865573 42 H 3.905534 3.401202 2.143699 1.083109 2.163307 43 H 3.407120 3.867153 3.375855 2.163652 1.083346 44 H 2.736716 3.983689 4.915455 4.970106 4.035659 45 H 3.460780 4.488902 5.708140 6.128142 5.421860 46 H 3.319702 3.649521 4.729429 5.435619 5.219447 47 H 4.008609 4.724885 5.635347 5.959151 5.407592 48 H 2.672385 3.194698 3.928486 4.238800 3.853470 31 32 33 34 35 31 C 0.000000 32 H 6.478782 0.000000 33 H 3.110988 4.160717 0.000000 34 H 4.435240 5.004014 4.964292 0.000000 35 H 2.826503 7.126620 4.787722 3.488929 0.000000 36 H 7.858738 8.777532 8.578470 5.238562 5.210604 37 H 9.128888 8.371711 9.263403 5.639056 6.806610 38 H 11.024563 9.101131 10.880694 7.023218 8.932324 39 H 9.441794 7.364571 9.483869 5.015881 8.082062 40 H 7.132984 6.462443 7.581010 2.761494 5.632185 41 H 3.363318 5.285804 4.227750 3.181217 4.520377 42 H 3.383823 7.988235 4.835971 6.933090 6.051094 43 H 2.132353 8.004001 4.109372 6.554704 4.561184 44 H 2.796536 5.157860 2.685049 3.642945 2.565464 45 H 4.097448 4.597598 3.787483 2.557381 3.027425 46 H 4.243335 7.408106 6.249941 2.659188 3.059986 47 H 4.430712 8.591739 6.841159 3.889431 2.515408 48 H 3.071861 7.889220 5.747626 3.759562 2.474037 36 37 38 39 40 36 H 0.000000 37 H 2.316929 0.000000 38 H 4.708898 2.456568 0.000000 39 H 6.282271 4.951180 4.297156 0.000000 40 H 4.743813 4.291746 4.950674 2.470800 0.000000 41 H 8.224225 8.819689 10.106206 7.360659 5.463688 42 H 11.090364 12.234835 13.914067 11.590858 9.508139 43 H 9.719713 11.143675 13.114434 11.545849 9.241803 44 H 6.058403 7.090357 9.036933 8.289520 6.108838 45 H 4.861779 5.513061 7.321234 6.658720 4.598702 46 H 5.801175 6.886493 8.469187 6.398112 4.060578 47 H 5.352562 6.962520 8.867830 7.551522 5.160994 48 H 6.692392 8.111179 9.929691 8.104963 5.719010 41 42 43 44 45 41 H 0.000000 42 H 4.282489 0.000000 43 H 4.948409 2.524896 0.000000 44 H 4.474226 5.969083 4.509638 0.000000 45 H 4.571763 7.185839 6.067286 1.770544 0.000000 46 H 3.490895 6.389700 6.053033 4.763551 4.409068 47 H 4.893787 6.872667 5.986151 4.913160 4.827658 48 H 3.557236 5.134194 4.548561 4.419596 4.743711 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772173 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301529 0.0724435 0.0654641 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4776265044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000064 -0.000028 0.000044 Rot= 1.000000 0.000001 -0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3580. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2402 71. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002334 -0.000000555 -0.000000250 2 9 -0.000000136 0.000000594 0.000000356 3 9 0.000000473 0.000000302 -0.000000609 4 8 0.000001295 -0.000001350 -0.000000143 5 7 -0.000001966 -0.000000805 0.000000589 6 7 0.000002675 -0.000000769 -0.000000472 7 7 0.000000900 -0.000002313 0.000000988 8 7 -0.000002378 0.000001144 -0.000002423 9 7 -0.000001064 -0.000000850 -0.000001880 10 6 0.000001780 0.000001917 0.000000896 11 6 -0.000002356 -0.000000844 0.000001296 12 6 0.000001832 0.000001185 -0.000000301 13 6 -0.000002246 -0.000000455 0.000002833 14 6 0.000002733 0.000003324 0.000000280 15 6 -0.000003579 -0.000000230 -0.000000246 16 6 0.000002459 -0.000000499 0.000001733 17 6 0.000000324 0.000001948 -0.000000453 18 6 -0.000000073 -0.000001862 0.000001083 19 6 -0.000000530 -0.000002401 0.000000349 20 6 -0.000000483 0.000000168 -0.000001745 21 6 -0.000000093 -0.000001897 0.000000965 22 6 -0.000002060 0.000000210 -0.000001294 23 6 0.000001296 -0.000001499 -0.000000490 24 6 -0.000002083 -0.000000018 -0.000001529 25 6 0.000002102 -0.000000832 -0.000000653 26 6 0.000001169 0.000000628 -0.000000864 27 6 0.000001035 -0.000000586 0.000000239 28 6 -0.000001643 0.000001537 0.000000994 29 6 0.000001051 0.000000630 -0.000001042 30 6 0.000000523 0.000000683 0.000001529 31 6 0.000000084 0.000002075 -0.000000987 32 1 0.000000851 -0.000000773 0.000000562 33 1 0.000001253 0.000000736 0.000000273 34 1 0.000000104 0.000000410 -0.000000403 35 1 -0.000000448 0.000001588 0.000000506 36 1 -0.000000344 0.000000184 -0.000000318 37 1 0.000000142 -0.000000879 0.000000427 38 1 -0.000000472 -0.000001073 0.000000091 39 1 0.000000189 -0.000001219 -0.000001058 40 1 0.000000191 -0.000001005 0.000000079 41 1 -0.000000482 0.000000755 0.000000274 42 1 0.000000123 0.000000952 0.000000740 43 1 -0.000000187 0.000001247 0.000000916 44 1 0.000000405 -0.000000222 0.000000051 45 1 -0.000000973 -0.000000115 0.000000390 46 1 0.000000613 0.000000459 -0.000000067 47 1 0.000000436 0.000000634 -0.000000473 48 1 -0.000000108 -0.000000261 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003579 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003246 RMS 0.000000684 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= -3.25D-09 DEPred=-2.96D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.92D-04 DXMaxT set to 9.23D-02 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00299 0.00348 0.00618 0.00794 Eigenvalues --- 0.00966 0.01114 0.01302 0.01542 0.01642 Eigenvalues --- 0.01812 0.01883 0.02025 0.02115 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02222 Eigenvalues --- 0.02231 0.02238 0.02243 0.02250 0.02263 Eigenvalues --- 0.02274 0.02286 0.02296 0.02301 0.02316 Eigenvalues --- 0.02398 0.02483 0.02530 0.02615 0.03167 Eigenvalues --- 0.04382 0.04558 0.04976 0.05120 0.05452 Eigenvalues --- 0.05545 0.05615 0.05948 0.06599 0.06693 Eigenvalues --- 0.06956 0.08284 0.08494 0.09612 0.12751 Eigenvalues --- 0.15531 0.15744 0.15901 0.15984 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16021 0.16031 0.16168 0.16921 0.17176 Eigenvalues --- 0.18802 0.19280 0.20687 0.21984 0.22045 Eigenvalues --- 0.22281 0.22973 0.23232 0.23340 0.23669 Eigenvalues --- 0.24049 0.24276 0.24735 0.24856 0.24991 Eigenvalues --- 0.24998 0.25107 0.25362 0.25779 0.25866 Eigenvalues --- 0.27364 0.28988 0.29512 0.30184 0.30425 Eigenvalues --- 0.31001 0.32862 0.34007 0.34575 0.34675 Eigenvalues --- 0.34705 0.34940 0.34997 0.35108 0.35445 Eigenvalues --- 0.35530 0.35544 0.35573 0.35592 0.35613 Eigenvalues --- 0.35717 0.35909 0.35996 0.36145 0.36302 Eigenvalues --- 0.38331 0.40057 0.40460 0.42219 0.42785 Eigenvalues --- 0.43283 0.43589 0.46053 0.46153 0.46941 Eigenvalues --- 0.47072 0.47100 0.47236 0.47339 0.48112 Eigenvalues --- 0.48377 0.48731 0.49794 0.50774 0.52447 Eigenvalues --- 0.52520 0.53201 0.53990 0.55867 0.60170 Eigenvalues --- 0.64577 0.66684 1.30053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.00690576D-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= 2.40778482D-03 Quartic linear search produced a step of 0.19085. Iteration 1 RMS(Cart)= 0.00010984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00001 3.27892 R2 3.24783 0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54281 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65793 0.00000 0.00000 0.00000 0.00001 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73730 -0.00000 -0.00000 -0.00000 -0.00000 2.73730 R10 2.48964 0.00000 -0.00000 0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 -0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 -0.00001 -0.00001 2.45732 R14 2.61086 0.00000 -0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 -0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93247 -0.00000 -0.00000 -0.00000 -0.00001 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95426 -0.00000 -0.00000 -0.00000 -0.00000 2.95425 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 -0.00000 0.00001 0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06210 R27 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 -0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64368 0.00000 -0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 0.00000 -0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 -0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 0.00000 0.00000 0.00000 2.63144 R44 2.63178 0.00000 -0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 -0.00001 -0.00001 1.56222 A2 1.86452 -0.00000 0.00000 -0.00000 0.00000 1.86452 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11176 0.00000 0.00000 0.00001 0.00001 2.11178 A5 2.26135 -0.00000 -0.00000 -0.00001 -0.00001 2.26133 A6 1.79111 0.00000 -0.00000 0.00000 -0.00000 1.79111 A7 1.78787 0.00000 -0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12450 0.00000 -0.00000 0.00000 0.00000 2.12450 A11 2.15184 0.00000 -0.00000 0.00000 -0.00000 2.15183 A12 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14569 0.00000 0.00000 0.00001 0.00001 2.14570 A14 2.20821 -0.00000 -0.00000 -0.00001 -0.00001 2.20821 A15 1.96763 -0.00000 0.00000 0.00001 0.00001 1.96764 A16 1.89862 -0.00000 -0.00000 -0.00001 -0.00001 1.89860 A17 1.85607 0.00000 0.00000 0.00001 0.00002 1.85609 A18 1.92624 -0.00000 -0.00000 -0.00001 -0.00001 1.92622 A19 1.91600 -0.00000 0.00000 0.00000 0.00001 1.91601 A20 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A21 1.91591 0.00000 0.00000 0.00001 0.00001 1.91592 A22 1.92457 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86919 -0.00000 0.00000 -0.00001 -0.00001 1.86918 A24 1.91233 -0.00000 -0.00000 -0.00000 -0.00001 1.91232 A25 1.91372 0.00000 -0.00000 0.00000 -0.00000 1.91372 A26 1.92774 0.00000 -0.00000 0.00001 0.00000 1.92774 A27 1.94718 0.00000 0.00000 0.00001 0.00001 1.94719 A28 1.93293 0.00000 0.00000 -0.00000 0.00000 1.93293 A29 1.88247 -0.00000 -0.00000 0.00000 0.00000 1.88247 A30 1.90822 -0.00000 -0.00000 -0.00001 -0.00001 1.90821 A31 1.90179 0.00000 -0.00000 0.00001 0.00001 1.90179 A32 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A33 1.92325 -0.00000 -0.00000 -0.00001 -0.00001 1.92324 A34 1.92648 0.00000 0.00000 0.00000 0.00001 1.92649 A35 1.93342 0.00000 0.00000 0.00001 0.00001 1.93344 A36 1.89624 0.00000 -0.00000 -0.00000 -0.00000 1.89623 A37 1.89518 -0.00000 -0.00000 -0.00001 -0.00001 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14094 0.00000 -0.00000 -0.00000 -0.00000 2.14093 A41 2.15870 -0.00000 0.00000 -0.00000 0.00000 2.15870 A42 1.92824 0.00000 -0.00000 0.00001 0.00001 1.92824 A43 2.10985 -0.00000 0.00000 -0.00001 -0.00001 2.10984 A44 2.24488 -0.00000 0.00000 -0.00000 0.00000 2.24488 A45 1.99024 -0.00000 0.00000 -0.00001 -0.00001 1.99023 A46 2.08625 -0.00000 -0.00000 0.00000 -0.00000 2.08625 A47 2.20662 0.00000 0.00000 0.00001 0.00001 2.20662 A48 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A49 2.09394 0.00000 -0.00000 0.00001 0.00001 2.09395 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10768 0.00000 -0.00000 0.00000 0.00000 2.10768 A52 2.09778 0.00000 0.00000 0.00000 0.00001 2.09779 A53 2.07759 -0.00000 -0.00000 -0.00001 -0.00001 2.07758 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 -0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A59 2.09503 -0.00000 -0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A62 2.09958 -0.00000 -0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 -0.00000 0.00000 0.00000 2.10723 A64 2.08353 0.00000 0.00000 0.00000 0.00001 2.08354 A65 2.09240 -0.00000 -0.00000 -0.00001 -0.00001 2.09240 A66 2.10566 -0.00000 0.00000 -0.00001 -0.00000 2.10566 A67 2.13535 0.00000 -0.00000 0.00001 0.00000 2.13536 A68 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 A69 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 -0.00000 0.00000 -0.00000 0.00000 2.09030 A71 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 -0.00000 -0.00000 -0.00000 -0.00000 2.06857 A73 2.07450 -0.00000 -0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00001 2.14013 A75 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 A76 2.09891 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 0.00000 -0.00000 0.00000 0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08124 -0.00000 -0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 0.00000 -0.00000 0.00000 0.00000 2.07825 A82 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14102 0.00000 0.00000 0.00001 0.00001 3.14103 A85 3.14236 -0.00000 0.00000 -0.00001 -0.00001 3.14236 D1 0.00012 0.00000 -0.00001 0.00001 0.00001 0.00012 D2 3.11361 0.00000 0.00000 -0.00002 -0.00002 3.11359 D3 0.00693 -0.00000 0.00001 -0.00002 -0.00001 0.00692 D4 -3.11405 -0.00000 0.00000 -0.00001 -0.00001 -3.11406 D5 1.26000 -0.00000 -0.00001 -0.00002 -0.00002 1.25997 D6 -0.84852 0.00000 -0.00000 -0.00002 -0.00002 -0.84854 D7 -2.94672 -0.00000 -0.00001 -0.00002 -0.00002 -2.94674 D8 0.00127 0.00000 -0.00000 0.00002 0.00002 0.00129 D9 3.11697 0.00000 -0.00001 0.00001 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-3.14102 D119 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 -0.00000 0.00000 0.00000 0.00083 D121 3.13834 0.00000 -0.00000 0.00001 0.00001 3.13835 D122 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D123 -0.00379 0.00000 -0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00001 -0.00001 3.14091 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000598 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-7.063889D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976976 7.926853 6.671626 2 9 0 -1.995499 10.816242 2.821784 3 9 0 2.361853 9.384907 -0.059992 4 8 0 1.085316 8.420491 4.463586 5 7 0 1.126508 11.194166 5.091347 6 7 0 2.136146 10.915804 5.946964 7 7 0 2.712235 12.610475 4.572586 8 7 0 -0.491006 7.381798 6.489703 9 7 0 3.766909 4.254277 11.993114 10 6 0 3.059083 11.788317 5.596814 11 6 0 1.491566 12.203749 4.282737 12 6 0 -0.102568 10.427952 5.113347 13 6 0 -0.055458 9.191616 4.176701 14 6 0 -1.349948 8.337141 4.372011 15 6 0 -1.364720 7.114886 3.443297 16 6 0 -1.476338 7.878742 5.801886 17 6 0 -2.193001 7.230597 8.033411 18 6 0 -0.873597 7.014415 7.765439 19 6 0 2.984386 4.723047 11.280950 20 6 0 0.121745 6.432054 8.682921 21 6 0 -0.114211 6.373432 10.060611 22 6 0 0.817972 5.811822 10.914945 23 6 0 2.013756 5.303351 10.398913 24 6 0 2.264711 5.364063 9.025692 25 6 0 1.323408 5.924845 8.179318 26 6 0 0.066505 9.650699 2.727077 27 6 0 1.175826 9.299347 1.962221 28 6 0 1.278368 9.740022 0.654568 29 6 0 0.313195 10.529165 0.055928 30 6 0 -0.798735 10.887102 0.807603 31 6 0 -0.898475 10.445617 2.113505 32 1 0 4.013986 11.838824 6.100919 33 1 0 0.844425 12.606630 3.517142 34 1 0 0.922096 7.982262 5.321122 35 1 0 -2.207822 8.970782 4.138257 36 1 0 -2.743180 7.005316 8.934157 37 1 0 -1.027350 6.784686 10.475288 38 1 0 0.628589 5.772379 11.981201 39 1 0 3.192415 4.970121 8.627287 40 1 0 1.512765 5.966906 7.114009 41 1 0 1.952834 8.684086 2.394501 42 1 0 0.432554 10.852807 -0.970781 43 1 0 -1.588974 11.502828 0.395241 44 1 0 -0.928921 11.082228 4.836460 45 1 0 -0.243786 10.104491 6.143918 46 1 0 -0.480403 6.499479 3.616519 47 1 0 -2.253743 6.508219 3.627320 48 1 0 -1.373803 7.423969 2.396789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912550 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649875 4.233976 4.798166 0.000000 5 N 5.478248 3.878230 5.597838 2.844126 0.000000 6 N 5.966823 5.181423 6.203073 3.087270 1.352381 7 N 7.662207 5.333604 5.655779 4.496077 2.188510 8 N 2.551515 5.245239 7.419552 2.769265 4.371030 9 N 9.342699 12.664044 13.174783 9.013438 10.137463 10 C 7.245698 5.847608 6.185626 4.064752 2.084073 11 C 6.630724 4.027304 5.250007 3.809302 1.344014 12 C 4.116546 2.997535 5.824496 2.421396 1.448515 13 C 4.044693 2.870360 4.881631 1.406521 2.498766 14 C 2.846715 2.994308 5.875196 2.438410 3.848750 15 C 3.698752 3.805811 5.595835 2.957748 5.055968 16 C 1.735130 4.216567 7.166719 2.940513 4.274543 17 C 1.718676 6.329053 9.533673 4.990678 5.948510 18 C 2.540309 6.336582 8.793448 4.088597 5.349907 19 C 8.188289 11.553517 12.277518 7.984611 9.145396 20 C 3.985198 7.619498 9.496102 4.762892 6.048691 21 C 4.700399 8.699334 10.845574 6.079145 7.033665 22 C 6.072952 9.922656 11.644731 6.963955 7.935939 23 C 6.758908 10.192103 11.232496 6.768062 7.978670 24 C 6.291646 9.293230 9.936110 5.616542 7.124935 25 C 4.977396 7.977724 8.996479 4.482366 6.110653 26 C 5.271991 2.370511 3.620362 2.359417 3.015903 27 C 6.427130 3.618994 2.345917 2.652810 3.658442 28 C 7.589500 4.071030 1.345601 4.035721 4.671467 29 C 7.833563 3.614200 2.349418 4.946728 5.143845 30 C 6.920590 2.343969 3.605361 4.795834 4.706518 31 C 5.607210 1.357381 4.059426 3.682315 3.678101 32 H 8.031362 6.921871 6.834331 4.789881 3.126075 33 H 6.815731 3.428436 5.047572 4.298551 2.133716 34 H 4.126705 4.773939 5.744276 0.976757 3.226595 35 H 2.845934 2.276819 6.219223 3.354612 4.119415 36 H 2.454167 7.241773 10.612188 6.053603 6.876637 37 H 4.424187 8.704417 11.368376 6.578738 7.284878 38 H 6.770040 10.780598 12.690347 7.983460 8.781446 39 H 7.115354 9.736295 9.780030 5.803562 7.450475 40 H 4.918828 7.365268 7.991870 3.636969 5.618239 41 H 6.570404 4.507548 2.585147 2.259021 3.775751 42 H 8.865240 4.503368 2.589683 5.989541 6.111259 43 H 7.355757 2.554364 4.505759 5.762297 5.433464 44 H 4.185542 2.295050 6.138838 3.358724 2.074195 45 H 3.534248 3.822520 6.767249 2.725048 2.042794 46 H 4.195706 4.643444 5.469995 2.619024 5.176618 47 H 3.435605 4.390289 6.570793 3.937695 5.960501 48 H 4.593178 3.474859 4.882230 3.363327 5.265604 6 7 8 9 10 6 N 0.000000 7 N 2.256703 0.000000 8 N 4.436855 6.424575 0.000000 9 N 9.142825 11.225089 7.628811 0.000000 10 C 1.317459 1.358415 5.728682 9.908351 0.000000 11 C 2.200894 1.318890 5.661493 11.305803 2.087221 12 C 2.438186 3.602630 3.365159 10.020893 3.475683 13 C 3.302996 4.416498 2.969027 10.004205 4.296504 14 C 4.613332 5.899403 2.476910 10.046552 5.731520 15 C 5.742071 6.935298 3.180441 10.373816 6.785914 16 C 4.721740 6.437750 1.300356 8.885926 5.991401 17 C 6.056032 8.061126 2.302756 7.749726 7.368460 18 C 5.252260 7.373492 1.381611 6.857543 6.554315 19 C 8.217125 10.357979 6.488709 1.157266 9.068242 20 C 5.625591 7.859922 2.467323 5.383986 6.844090 21 C 6.528348 8.775416 3.729632 4.825814 7.701705 22 C 7.243552 9.488701 4.874528 3.504943 8.308044 23 C 7.164806 9.371661 5.086816 2.591444 8.136808 24 C 6.349561 8.517097 4.253995 3.506253 7.325249 25 C 5.527532 7.722371 2.875693 4.827684 6.637936 26 C 4.031324 4.377907 4.429005 11.343447 4.664796 27 C 4.406055 4.487552 5.191668 11.523248 4.790813 28 C 5.488871 5.064222 6.537637 12.839348 5.638462 29 C 6.178749 5.521543 7.207365 13.921162 6.310846 30 C 5.918393 5.428814 6.683421 13.782421 6.215424 31 C 4.911762 4.875543 5.357623 12.558071 5.440455 32 H 2.098083 2.150768 6.349109 9.607515 1.080977 33 H 3.229779 2.145389 6.157789 12.253359 3.146329 34 H 3.235933 5.018493 1.929506 8.155139 4.373646 35 H 5.091619 6.135387 3.316870 10.938080 6.148674 36 H 6.929866 8.955594 3.345053 7.701084 8.226859 37 H 6.897794 9.097594 4.065600 5.629537 8.095355 38 H 8.070908 10.295083 5.830975 3.486235 9.102704 39 H 6.606888 8.662920 4.894184 3.488734 7.462529 40 H 5.122713 7.213500 2.531161 5.640915 6.211426 41 H 4.199305 4.553820 4.943580 10.726016 4.595089 42 H 7.124703 6.246220 8.280077 14.923842 7.134924 43 H 6.711390 6.097335 7.438474 14.688010 6.981569 44 H 3.264284 3.957674 4.076538 10.949403 4.120786 45 H 2.522121 4.181759 2.755674 9.193680 3.747471 46 H 5.637484 6.960695 3.005625 9.656496 6.664934 47 H 6.639177 7.924140 3.473272 10.550593 7.744964 48 H 6.092322 6.951952 4.187249 11.338576 6.995582 11 12 13 14 15 11 C 0.000000 12 C 2.526783 0.000000 13 C 3.387842 1.551790 0.000000 14 C 4.799253 2.545001 1.563323 0.000000 15 C 5.895723 3.918992 2.562197 1.535133 0.000000 16 C 5.460948 2.976542 2.526611 1.506867 2.481708 17 C 7.237115 4.808302 4.825857 3.916763 4.665681 18 C 6.682244 4.390935 4.276516 3.673128 4.351115 19 C 10.352023 8.950672 8.926315 8.920850 9.277091 20 C 7.385830 5.362776 5.287022 4.937528 5.489034 21 C 8.363906 6.396458 6.524263 6.143563 6.775128 22 C 9.235618 7.470916 7.588796 7.340784 7.892253 23 C 9.235571 7.660128 7.623396 7.539359 7.942062 24 C 8.359108 6.823007 6.598944 6.600129 6.884859 25 C 7.391634 5.631301 5.347337 5.240381 5.574238 26 C 3.311939 2.515352 1.525464 2.537239 2.998620 27 C 3.730956 3.582964 2.536057 3.621113 3.663309 28 C 4.390788 4.718151 3.805951 4.763979 4.653414 29 C 4.696669 5.075489 4.348069 5.118552 5.093816 30 C 4.365272 4.385761 3.844210 4.417141 4.636468 31 C 3.675445 3.103681 2.557337 3.122554 3.616559 32 H 3.130744 4.462272 5.222136 6.634960 7.636034 33 H 1.080390 2.862045 3.592649 4.875921 5.919884 34 H 4.384461 2.659795 1.930764 2.487757 3.083520 35 H 4.915122 2.739752 2.164005 1.091829 2.153635 36 H 8.160421 5.769389 5.885333 4.952578 5.662305 37 H 8.605746 6.548207 6.812495 6.305885 7.047819 38 H 10.068445 8.329247 8.548060 8.269969 8.869690 39 H 8.607750 7.279602 6.940995 7.076529 7.227811 40 H 6.849435 5.149066 4.635284 4.618625 4.803323 41 H 4.020725 3.828559 2.732592 3.865136 3.816873 42 H 5.526844 6.122375 5.430863 6.168574 6.056924 43 H 5.009356 5.062143 4.689650 5.088557 5.347427 44 H 2.724550 1.089772 2.184636 2.815756 4.227366 45 H 3.298837 1.089333 2.176867 2.736197 4.181816 46 H 6.072167 4.220919 2.782442 2.168842 1.091214 47 H 6.848063 4.711702 3.512107 2.171719 1.091912 48 H 5.883318 4.244954 2.833848 2.176224 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431749 0.000000 18 C 2.228429 1.363587 0.000000 19 C 7.737998 6.606031 5.700282 0.000000 20 C 3.598213 2.533295 1.473643 4.226721 0.000000 21 C 4.717847 3.027480 2.501068 3.716760 1.398978 22 C 5.973223 4.402513 3.771874 2.452089 2.418957 23 C 6.320289 5.196795 4.266115 1.434177 2.792544 24 C 5.541840 4.933535 3.763095 2.452553 2.418760 25 C 4.160346 3.753852 2.487025 3.717967 1.398167 26 C 3.869709 6.254554 5.763581 10.293906 6.770140 27 C 4.878024 7.244865 6.564936 10.538126 7.382429 28 C 6.127614 8.531995 7.913556 11.874364 8.759845 29 C 6.575956 8.988982 8.555611 12.916941 9.552380 30 C 5.869603 8.217439 7.963340 12.727865 9.094799 31 C 4.530665 6.859842 6.611967 11.483312 7.765743 32 H 6.776085 7.968498 7.066400 8.861550 7.144888 33 H 5.740986 7.650122 7.229971 11.269739 8.082878 34 H 2.448334 4.198254 3.183697 7.098948 3.787532 35 H 2.120208 4.266226 4.331740 9.798996 5.703156 36 H 3.489825 1.079255 2.204841 6.597060 2.932498 37 H 4.820709 2.742324 2.723913 4.581864 2.158090 38 H 6.859404 5.066835 4.644553 2.672308 3.401575 39 H 6.183868 5.870702 4.631887 2.673246 3.401376 40 H 3.783057 4.021805 2.686329 4.590887 2.147739 41 H 4.900823 7.148278 6.294718 9.783807 6.925948 42 H 7.639237 10.054323 9.631241 13.935232 10.622317 43 H 6.509877 8.772597 8.658951 13.615422 9.865341 44 H 3.390286 5.162699 5.012891 9.863296 6.125625 45 H 2.567124 3.953339 3.546062 8.109878 4.479614 46 H 2.769491 4.793376 4.199201 8.596741 5.102505 47 H 2.685410 4.465328 4.391476 9.444728 5.586399 48 H 3.436861 5.699121 5.407433 10.257538 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405778 1.398117 0.000000 24 C 2.783730 2.421326 1.397283 0.000000 25 C 2.409822 2.784223 2.406124 1.384513 0.000000 26 C 8.034541 9.074297 9.030408 7.929685 6.722256 27 C 8.706841 9.614685 9.372719 8.158723 7.075404 28 C 10.086964 10.996275 10.732059 9.497242 8.436792 29 C 10.841884 11.850164 11.712317 10.532966 9.392005 30 C 10.317942 11.424998 11.449087 10.364635 9.136173 31 C 8.964053 10.093741 10.177031 9.143647 7.884683 32 H 7.911490 8.349498 8.073789 7.316884 6.821590 33 H 9.087833 10.044780 10.102672 9.209567 8.161590 34 H 5.111264 6.001042 5.843992 4.730901 3.544474 35 H 6.797330 8.065852 8.394497 7.543143 6.170696 36 H 2.929104 4.246146 5.260288 5.270774 4.274849 37 H 1.083933 2.131895 3.383565 3.867450 3.396597 38 H 2.145154 1.083662 2.154603 3.402742 3.867859 39 H 3.867490 3.402914 2.153819 1.083767 2.146010 40 H 3.390394 3.867028 3.388493 2.140882 1.082824 41 H 8.269282 9.062879 8.689285 7.422433 6.440007 42 H 11.918697 12.916291 12.750160 11.550437 10.430855 43 H 11.041060 12.200211 12.307991 11.270317 10.009382 44 H 7.080131 8.232667 8.543749 7.774726 6.545707 45 H 5.410921 6.505155 6.800913 6.088418 4.905954 46 H 6.455718 7.444842 7.324780 6.171221 4.939947 47 H 6.781076 7.939137 8.094302 7.132177 5.818679 48 H 7.837369 8.942141 8.944638 7.837369 6.554385 26 27 28 29 30 26 C 0.000000 27 C 1.392496 0.000000 28 C 2.402475 1.383715 0.000000 29 C 2.822693 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377724 1.389072 0.000000 31 C 1.392678 2.374773 2.713855 2.389298 1.382113 32 H 5.635007 5.624314 6.446031 7.207841 7.217150 33 H 3.157038 3.669567 4.074320 4.071617 3.605323 34 H 3.200748 3.616809 4.999338 5.880454 5.636596 35 H 2.761573 4.036356 4.988121 5.044749 4.092807 36 H 7.308913 8.320401 9.602242 10.029052 9.213577 37 H 8.333386 9.146027 10.511750 11.152634 10.504581 38 H 10.049682 10.635738 12.019027 12.842843 12.371214 39 H 8.154238 8.199508 9.485767 10.614192 10.587133 40 H 5.908229 6.144885 7.484366 8.489387 8.325991 41 H 2.145503 1.081274 2.144125 3.400244 3.865573 42 H 3.905536 3.401205 2.143700 1.083108 2.163307 43 H 3.407119 3.867154 3.375854 2.163655 1.083347 44 H 2.736721 3.983700 4.915472 4.970132 4.035679 45 H 3.460782 4.488891 5.708131 6.128148 5.421873 46 H 3.319699 3.649529 4.729435 5.435621 5.219443 47 H 4.008636 4.724923 5.635389 5.959195 5.407630 48 H 2.672434 3.194761 3.928542 4.238848 3.853505 31 32 33 34 35 31 C 0.000000 32 H 6.478639 0.000000 33 H 3.110928 4.160715 0.000000 34 H 4.435246 5.004092 4.964389 0.000000 35 H 2.826508 7.126612 4.787628 3.488944 0.000000 36 H 7.858746 8.777774 8.578442 5.238577 5.210596 37 H 9.128989 8.372245 9.263605 5.639145 6.806651 38 H 11.024631 9.101669 10.880894 7.023274 8.932344 39 H 9.441705 7.364549 9.483823 5.015781 8.082032 40 H 7.132880 6.462343 7.580902 2.761339 5.632153 41 H 3.363319 5.285665 4.227913 3.181208 4.520391 42 H 3.383824 7.987980 4.836009 6.933089 6.051105 43 H 2.132351 8.003801 4.109267 6.554706 4.561185 44 H 2.796548 5.157870 2.684987 3.642932 2.565401 45 H 4.097464 4.597650 3.787460 2.557368 3.027443 46 H 4.243329 7.408129 6.249987 2.659195 3.059989 47 H 4.430743 8.591767 6.841155 3.889437 2.515429 48 H 3.071895 7.889219 5.747669 3.759596 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.316859 0.000000 38 H 4.708867 2.456557 0.000000 39 H 6.282314 4.951179 4.297158 0.000000 40 H 4.743870 4.291754 4.950673 2.470792 0.000000 41 H 8.224226 8.819769 10.106259 7.360551 5.463560 42 H 11.090368 12.234926 13.914130 11.590760 9.508034 43 H 9.719717 11.143772 13.114500 11.545758 9.241703 44 H 6.058372 7.090483 9.037016 8.289368 6.108648 45 H 4.861819 5.513243 7.321346 6.658554 4.598495 46 H 5.801146 6.886451 8.469146 6.398150 4.060639 47 H 5.352492 6.962410 8.867730 7.551560 5.161067 48 H 6.692357 8.111157 9.929666 8.104987 5.719045 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524900 0.000000 44 H 4.474232 5.969111 4.509657 0.000000 45 H 4.571741 7.185844 6.067304 1.770544 0.000000 46 H 3.490913 6.389701 6.053022 4.763509 4.409064 47 H 4.893825 6.872711 5.986182 4.913118 4.827666 48 H 3.557303 5.134236 4.548581 4.419589 4.743744 46 47 48 46 H 0.000000 47 H 1.773395 0.000000 48 H 1.772170 1.768360 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301531 0.0724433 0.0654637 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4770056540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000084 -0.000020 0.000030 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2440 2173. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000290 -0.000000334 0.000000097 2 9 -0.000000188 0.000001085 0.000001099 3 9 -0.000000516 0.000000709 0.000000475 4 8 -0.000000450 0.000000004 0.000000095 5 7 0.000000660 -0.000002992 0.000001264 6 7 -0.000001133 0.000001500 0.000001518 7 7 -0.000000488 0.000000910 0.000002847 8 7 -0.000000024 -0.000000228 -0.000000754 9 7 0.000000188 -0.000002037 -0.000000192 10 6 0.000002993 -0.000001577 -0.000002506 11 6 0.000000176 0.000000373 -0.000000652 12 6 0.000001292 0.000002728 0.000000169 13 6 -0.000000074 -0.000002517 0.000001612 14 6 0.000000892 0.000002486 -0.000000645 15 6 -0.000001415 -0.000000097 -0.000000666 16 6 0.000000036 0.000000012 0.000000016 17 6 0.000000759 0.000000205 0.000000662 18 6 -0.000001006 -0.000000600 0.000000787 19 6 -0.000001717 -0.000000734 -0.000001838 20 6 -0.000000562 -0.000000183 -0.000001301 21 6 -0.000000251 -0.000001055 0.000000496 22 6 -0.000001410 -0.000000513 -0.000000002 23 6 0.000000985 -0.000001770 -0.000000304 24 6 -0.000000376 -0.000000921 -0.000000795 25 6 -0.000000088 -0.000000241 -0.000000658 26 6 0.000000458 0.000000639 -0.000000935 27 6 -0.000000571 0.000000389 0.000000463 28 6 0.000000732 0.000000781 -0.000001478 29 6 0.000000122 0.000000702 0.000000904 30 6 -0.000000143 0.000000999 0.000000897 31 6 0.000000748 0.000000218 -0.000001246 32 1 0.000000481 -0.000000956 0.000000772 33 1 0.000000964 0.000000262 0.000000809 34 1 -0.000000799 0.000000806 -0.000000768 35 1 0.000000623 0.000000752 0.000000074 36 1 -0.000000395 0.000000119 -0.000000157 37 1 0.000000108 -0.000000777 -0.000000256 38 1 -0.000000247 -0.000001129 -0.000000490 39 1 -0.000000385 -0.000000948 -0.000000762 40 1 -0.000000212 -0.000000695 -0.000000190 41 1 -0.000000187 0.000000296 0.000000241 42 1 0.000000384 0.000001043 0.000000283 43 1 0.000000315 0.000001166 0.000000768 44 1 0.000000438 -0.000000055 0.000000788 45 1 -0.000000295 -0.000000256 -0.000000047 46 1 0.000000113 0.000000535 -0.000000051 47 1 0.000000010 0.000001068 -0.000000218 48 1 -0.000000256 0.000000831 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002993 RMS 0.000000955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001813 RMS 0.000000429 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= -9.19D-10 DEPred=-7.06D-10 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.00D-04 DXMaxT set to 9.23D-02 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00238 0.00294 0.00347 0.00378 0.00794 Eigenvalues --- 0.00966 0.01114 0.01297 0.01583 0.01644 Eigenvalues --- 0.01811 0.01883 0.02037 0.02115 0.02123 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02222 Eigenvalues --- 0.02232 0.02238 0.02242 0.02251 0.02263 Eigenvalues --- 0.02273 0.02295 0.02300 0.02303 0.02323 Eigenvalues --- 0.02408 0.02508 0.02531 0.03080 0.03411 Eigenvalues --- 0.04420 0.04744 0.04947 0.05118 0.05448 Eigenvalues --- 0.05529 0.05608 0.05952 0.06536 0.06693 Eigenvalues --- 0.06950 0.08431 0.08505 0.09596 0.12731 Eigenvalues --- 0.15199 0.15691 0.15925 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16022 Eigenvalues --- 0.16031 0.16082 0.16128 0.16901 0.17341 Eigenvalues --- 0.18803 0.19362 0.20829 0.21960 0.22026 Eigenvalues --- 0.22350 0.22989 0.23322 0.23476 0.23687 Eigenvalues --- 0.24031 0.24294 0.24721 0.24878 0.24987 Eigenvalues --- 0.24999 0.25158 0.25475 0.25853 0.26027 Eigenvalues --- 0.27962 0.28953 0.29481 0.30237 0.30407 Eigenvalues --- 0.31120 0.32855 0.33881 0.34565 0.34664 Eigenvalues --- 0.34706 0.34932 0.35051 0.35124 0.35474 Eigenvalues --- 0.35534 0.35562 0.35574 0.35588 0.35624 Eigenvalues --- 0.35738 0.35919 0.36073 0.36182 0.36291 Eigenvalues --- 0.38304 0.40095 0.40585 0.42272 0.42803 Eigenvalues --- 0.43379 0.43842 0.46039 0.46242 0.46932 Eigenvalues --- 0.47077 0.47103 0.47265 0.47428 0.48134 Eigenvalues --- 0.48545 0.48883 0.49544 0.52093 0.52409 Eigenvalues --- 0.52612 0.53402 0.53988 0.55919 0.60429 Eigenvalues --- 0.64958 0.66711 1.30713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.19422792D-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= 2.38054379D-03 Quartic linear search produced a step of 0.05032. Iteration 1 RMS(Cart)= 0.00009562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00001 3.27893 R2 3.24783 0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 -0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73730 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 -0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 -0.00000 -0.00000 -0.00000 2.45731 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 0.00000 2.04164 R18 2.93246 0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95425 -0.00000 -0.00000 -0.00001 -0.00001 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 -0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 -0.00000 0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63144 -0.00000 0.00000 0.00000 0.00000 2.63144 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56222 0.00000 -0.00000 -0.00000 -0.00000 1.56222 A2 1.86452 -0.00000 0.00000 -0.00001 -0.00001 1.86451 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11178 0.00000 0.00000 0.00001 0.00001 2.11179 A5 2.26133 -0.00000 -0.00000 -0.00001 -0.00001 2.26132 A6 1.79111 0.00000 -0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12450 -0.00000 0.00000 0.00000 0.00000 2.12450 A11 2.15183 0.00000 -0.00000 0.00000 0.00000 2.15183 A12 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14571 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00001 2.20820 A15 1.96764 0.00000 0.00000 0.00001 0.00001 1.96765 A16 1.89860 -0.00000 -0.00000 -0.00001 -0.00001 1.89860 A17 1.85609 0.00000 0.00000 0.00001 0.00001 1.85610 A18 1.92622 0.00000 -0.00000 -0.00001 -0.00001 1.92622 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A20 1.89689 -0.00000 -0.00000 -0.00000 -0.00000 1.89689 A21 1.91592 -0.00000 0.00000 0.00001 0.00001 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 -0.00000 1.92457 A23 1.86918 0.00000 -0.00000 0.00000 0.00000 1.86918 A24 1.91232 0.00000 -0.00000 -0.00001 -0.00001 1.91231 A25 1.91372 0.00000 -0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93293 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 -0.00000 -0.00001 -0.00001 1.90820 A31 1.90179 0.00000 0.00000 0.00000 0.00000 1.90180 A32 1.88999 0.00000 -0.00000 0.00000 0.00000 1.88999 A33 1.92324 -0.00000 -0.00000 -0.00001 -0.00001 1.92323 A34 1.92649 -0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00001 0.00001 1.93344 A36 1.89623 0.00000 -0.00000 -0.00000 -0.00000 1.89623 A37 1.89518 0.00000 -0.00000 -0.00000 -0.00000 1.89517 A38 1.88832 0.00000 -0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 0.00000 -0.00000 -0.00000 -0.00000 2.14093 A41 2.15870 0.00000 0.00000 0.00001 0.00001 2.15871 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10984 A44 2.24488 0.00000 0.00000 0.00000 0.00000 2.24488 A45 1.99023 0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 -0.00000 -0.00000 -0.00000 2.08625 A47 2.20662 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07655 -0.00000 -0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 -0.00000 -0.00001 -0.00001 2.07757 A54 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 0.00000 -0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 -0.00000 -0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09350 0.00000 -0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 -0.00000 -0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 0.00000 -0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13535 A68 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 -0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 -0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 0.00000 -0.00000 -0.00000 -0.00000 2.07449 A74 2.14013 -0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06173 0.00000 -0.00000 -0.00000 -0.00000 2.06172 A76 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 -0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 -0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 0.00000 -0.00000 0.00000 0.00000 2.05345 A83 2.15148 0.00000 -0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14236 -0.00000 -0.00000 -0.00000 -0.00000 3.14235 D1 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D2 3.11359 0.00000 -0.00000 -0.00000 -0.00000 3.11359 D3 0.00692 -0.00000 -0.00000 -0.00001 -0.00001 0.00691 D4 -3.11406 -0.00000 -0.00000 -0.00001 -0.00001 -3.11407 D5 1.25997 -0.00000 -0.00000 -0.00003 -0.00003 1.25994 D6 -0.84854 -0.00000 -0.00000 -0.00002 -0.00002 -0.84856 D7 -2.94674 0.00000 -0.00000 -0.00002 -0.00002 -2.94676 D8 0.00129 -0.00000 0.00000 -0.00003 -0.00003 0.00126 D9 3.11697 -0.00000 -0.00000 -0.00003 -0.00003 3.11694 D10 -0.00204 -0.00000 -0.00000 0.00000 0.00000 -0.00204 D11 -3.13521 0.00000 -0.00000 0.00002 0.00002 -3.13519 D12 -3.11481 -0.00000 0.00000 -0.00000 -0.00000 -3.11481 D13 0.03520 0.00000 0.00000 0.00001 0.00001 0.03522 D14 -1.56596 0.00000 0.00000 0.00006 0.00006 -1.56590 D15 2.57473 -0.00000 0.00001 0.00006 0.00007 2.57480 D16 0.53453 -0.00000 0.00001 0.00007 0.00007 0.53460 D17 1.54392 0.00000 0.00000 0.00006 0.00006 1.54398 D18 -0.59857 0.00000 0.00000 0.00007 0.00007 -0.59849 D19 -2.63877 0.00000 0.00000 0.00007 0.00008 -2.63869 D20 -0.00018 0.00000 -0.00000 0.00006 0.00006 -0.00012 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00099 -0.00000 0.00000 -0.00006 -0.00006 -0.00105 D23 -3.13543 0.00000 -0.00000 0.00000 0.00000 -3.13542 D24 0.00178 0.00000 -0.00000 0.00003 0.00003 0.00181 D25 3.13458 0.00000 -0.00000 0.00002 0.00001 3.13459 D26 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D27 -3.12027 -0.00000 0.00000 0.00001 0.00001 -3.12026 D28 0.01279 0.00000 -0.00000 -0.00000 -0.00000 0.01279 D29 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D30 0.91992 0.00000 0.00000 0.00000 0.00000 0.91993 D31 3.03582 -0.00000 0.00000 -0.00000 0.00000 3.03582 D32 -1.12894 -0.00000 0.00000 -0.00001 -0.00000 -1.12894 D33 3.04688 0.00000 0.00000 -0.00001 -0.00000 3.04688 D34 -1.12041 0.00000 0.00000 -0.00001 -0.00001 -1.12041 D35 0.99802 -0.00000 0.00000 -0.00001 -0.00001 0.99801 D36 -1.14582 -0.00000 0.00000 -0.00002 -0.00001 -1.14584 D37 0.97008 -0.00000 0.00000 -0.00002 -0.00002 0.97006 D38 3.08850 -0.00000 0.00000 -0.00002 -0.00002 3.08848 D39 -1.05189 -0.00000 0.00000 -0.00000 -0.00000 -1.05189 D40 1.07797 -0.00000 0.00000 -0.00001 -0.00001 1.07796 D41 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D42 3.12063 0.00000 0.00000 -0.00001 -0.00001 3.12063 D43 -1.03270 -0.00000 -0.00000 -0.00001 -0.00001 -1.03271 D44 1.03261 0.00000 -0.00000 -0.00001 -0.00001 1.03260 D45 1.01068 -0.00000 0.00000 -0.00000 -0.00000 1.01068 D46 3.14054 -0.00000 -0.00000 -0.00001 -0.00001 3.14053 D47 -1.07734 0.00000 -0.00000 -0.00000 -0.00000 -1.07735 D48 -0.01145 -0.00000 -0.00000 -0.00000 -0.00000 -0.01145 D49 -3.13673 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D50 2.06644 -0.00000 -0.00000 0.00001 0.00001 2.06645 D51 -1.05884 -0.00000 -0.00000 0.00001 0.00001 -1.05884 D52 -2.10763 0.00000 -0.00000 0.00000 0.00000 -2.10762 D53 1.05027 0.00000 -0.00000 -0.00000 -0.00000 1.05027 D54 1.00239 0.00000 -0.00000 -0.00001 -0.00001 1.00238 D55 3.09684 0.00000 -0.00000 -0.00002 -0.00002 3.09682 D56 -1.09520 0.00000 -0.00000 -0.00001 -0.00001 -1.09521 D57 -1.14165 -0.00000 -0.00000 -0.00001 -0.00002 -1.14167 D58 0.95279 -0.00000 -0.00000 -0.00002 -0.00002 0.95278 D59 3.04394 -0.00000 -0.00000 -0.00001 -0.00001 3.04393 D60 3.07896 -0.00000 -0.00000 -0.00001 -0.00001 3.07894 D61 -1.10978 -0.00000 -0.00000 -0.00002 -0.00002 -1.10980 D62 0.98137 -0.00000 -0.00000 -0.00001 -0.00001 0.98136 D63 2.38487 0.00000 0.00000 0.00005 0.00005 2.38492 D64 -0.78769 0.00000 0.00000 0.00004 0.00004 -0.78765 D65 -1.74581 0.00000 0.00000 0.00005 0.00005 -1.74576 D66 1.36482 0.00000 0.00000 0.00004 0.00004 1.36486 D67 0.32413 0.00000 0.00000 0.00005 0.00005 0.32418 D68 -2.84843 0.00000 0.00000 0.00004 0.00004 -2.84839 D69 -0.01243 0.00000 0.00000 0.00001 0.00001 -0.01243 D70 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14058 D71 3.10652 0.00000 0.00000 0.00001 0.00001 3.10653 D72 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D73 2.84528 0.00000 0.00001 0.00011 0.00012 2.84540 D74 -0.29838 0.00000 0.00001 0.00011 0.00012 -0.29826 D75 -0.31042 0.00000 0.00001 0.00012 0.00013 -0.31029 D76 2.82910 0.00000 0.00001 0.00012 0.00013 2.82923 D77 3.12888 -0.00000 0.00000 0.00000 0.00000 3.12888 D78 -0.03061 0.00000 0.00000 0.00001 0.00001 -0.03060 D79 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D80 3.11304 0.00000 0.00000 0.00001 0.00001 3.11304 D81 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D82 0.00203 -0.00000 -0.00000 -0.00000 -0.00000 0.00203 D83 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00750 D84 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 D85 0.00655 0.00000 -0.00000 -0.00000 -0.00000 0.00655 D86 3.13908 0.00000 -0.00000 0.00000 0.00000 3.13908 D87 -3.11735 -0.00000 -0.00000 -0.00000 -0.00001 -3.11735 D88 0.01518 -0.00000 -0.00000 -0.00000 -0.00000 0.01518 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00653 0.00000 0.00000 -0.00000 -0.00000 0.00653 D92 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13175 D93 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D94 0.00257 -0.00000 -0.00000 -0.00000 -0.00000 0.00256 D95 -0.00392 -0.00000 0.00000 0.00000 0.00000 -0.00392 D96 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00030 D98 -3.13436 0.00000 0.00000 0.00000 0.00000 -3.13435 D99 3.13811 0.00000 -0.00000 0.00000 0.00000 3.13811 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.12619 -0.00000 -0.00000 -0.00000 -0.00000 -3.12619 D102 0.01443 -0.00000 -0.00000 -0.00000 -0.00000 0.01443 D103 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D104 3.14056 0.00000 -0.00000 -0.00000 -0.00000 3.14056 D105 -0.01245 0.00000 -0.00000 0.00001 0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 -0.00000 0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D114 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D124 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000592 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-3.999338D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976995 7.926821 6.671614 2 9 0 -1.995468 10.816278 2.821808 3 9 0 2.361810 9.384850 -0.060032 4 8 0 1.085307 8.420452 4.463570 5 7 0 1.126547 11.194141 5.091347 6 7 0 2.136218 10.915728 5.946911 7 7 0 2.712260 12.610472 4.572603 8 7 0 -0.491012 7.381818 6.489711 9 7 0 3.766923 4.254345 11.993140 10 6 0 3.059162 11.788229 5.596745 11 6 0 1.491578 12.203766 4.282780 12 6 0 -0.102536 10.427940 5.113345 13 6 0 -0.055452 9.191605 4.176696 14 6 0 -1.349956 8.337161 4.372016 15 6 0 -1.364768 7.114909 3.443299 16 6 0 -1.476344 7.878751 5.801889 17 6 0 -2.193018 7.230571 8.033401 18 6 0 -0.873608 7.014412 7.765441 19 6 0 2.984393 4.723102 11.280975 20 6 0 0.121739 6.432064 8.682926 21 6 0 -0.114292 6.373294 10.060598 22 6 0 0.817895 5.811699 10.914938 23 6 0 2.013760 5.303391 10.398932 24 6 0 2.264788 5.364250 9.025732 25 6 0 1.323482 5.925015 8.179351 26 6 0 0.066507 9.650688 2.727070 27 6 0 1.175811 9.299314 1.962200 28 6 0 1.278343 9.739988 0.654545 29 6 0 0.313179 10.529153 0.055918 30 6 0 -0.798732 10.887113 0.807610 31 6 0 -0.898464 10.445628 2.113512 32 1 0 4.014087 11.838700 6.100810 33 1 0 0.844406 12.606705 3.517240 34 1 0 0.922086 7.982246 5.321117 35 1 0 -2.207818 8.970826 4.138276 36 1 0 -2.743204 7.005280 8.934140 37 1 0 -1.027496 6.784415 10.475263 38 1 0 0.628450 5.772142 11.981179 39 1 0 3.192555 4.970435 8.627346 40 1 0 1.512901 5.967183 7.114058 41 1 0 1.952811 8.684038 2.394470 42 1 0 0.432532 10.852793 -0.970792 43 1 0 -1.588965 11.502858 0.395262 44 1 0 -0.928877 11.082229 4.836452 45 1 0 -0.243771 10.104479 6.143914 46 1 0 -0.480453 6.499491 3.616504 47 1 0 -2.253793 6.508252 3.627340 48 1 0 -1.373866 7.423989 2.396790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912572 0.000000 3 F 8.714571 5.416628 0.000000 4 O 4.649885 4.233975 4.798176 0.000000 5 N 5.478292 3.878217 5.597867 2.844144 0.000000 6 N 5.966884 5.181408 6.203051 3.087251 1.352383 7 N 7.662248 5.333584 5.655860 4.496124 2.188509 8 N 2.551514 5.245228 7.419560 2.769258 4.371010 9 N 9.342706 12.664022 13.174801 9.013431 10.137411 10 C 7.245758 5.847585 6.185601 4.064740 2.084075 11 C 6.630756 4.027288 5.250105 3.809358 1.344013 12 C 4.116590 2.997523 5.824505 2.421402 1.448514 13 C 4.044713 2.870356 4.881635 1.406523 2.498771 14 C 2.846715 2.994303 5.875194 2.438407 3.848745 15 C 3.698716 3.805807 5.595832 2.957746 5.055971 16 C 1.735133 4.216567 7.166720 2.940509 4.274544 17 C 1.718676 6.329062 9.533679 4.990684 5.948537 18 C 2.540311 6.336581 8.793459 4.088600 5.349910 19 C 8.188295 11.553498 12.277538 7.984606 9.145350 20 C 3.985201 7.619489 9.496114 4.762890 6.048674 21 C 4.700397 8.699368 10.845630 6.079195 7.033755 22 C 6.072951 9.922680 11.644786 6.963997 7.936004 23 C 6.758914 10.192087 11.232514 6.768059 7.978631 24 C 6.291656 9.293173 9.936083 5.616482 7.124789 25 C 4.977409 7.977666 8.996444 4.482294 6.110503 26 C 5.272006 2.370510 3.620362 2.359421 3.015914 27 C 6.427139 3.618994 2.345918 2.652818 3.658464 28 C 7.589505 4.071028 1.345602 4.035729 4.671489 29 C 7.833569 3.614200 2.349417 4.946736 5.143862 30 C 6.920600 2.343969 3.605361 4.795838 4.706524 31 C 5.607225 1.357381 4.059425 3.682317 3.678103 32 H 8.031429 6.921846 6.834279 4.789857 3.126078 33 H 6.815754 3.428431 5.047746 4.298639 2.133718 34 H 4.126712 4.773930 5.744290 0.976756 3.226588 35 H 2.845941 2.276813 6.219221 3.354609 4.119401 36 H 2.454164 7.241783 10.612193 6.053611 6.876670 37 H 4.424182 8.704497 11.368469 6.578830 7.285063 38 H 6.770034 10.780646 12.690427 7.983527 8.781569 39 H 7.115367 9.736207 9.779965 5.803459 7.450248 40 H 4.918852 7.365174 7.991787 3.636819 5.617982 41 H 6.570413 4.507547 2.585149 2.259030 3.775775 42 H 8.865244 4.503369 2.589683 5.989548 6.111277 43 H 7.355763 2.554361 4.505761 5.762299 5.433463 44 H 4.185595 2.295024 6.138833 3.358725 2.074190 45 H 3.534286 3.822497 6.767264 2.725060 2.042800 46 H 4.195675 4.643432 5.469979 2.619010 5.176615 47 H 3.435544 4.390297 6.570793 3.937687 5.960501 48 H 4.593145 3.474861 4.882236 3.363340 5.265620 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436834 6.424568 0.000000 9 N 9.142763 11.225041 7.628816 0.000000 10 C 1.317459 1.358415 5.728664 9.908290 0.000000 11 C 2.200894 1.318890 5.661484 11.305757 2.087222 12 C 2.438194 3.602627 3.365138 10.020856 3.475686 13 C 3.302980 4.416517 2.969020 10.004193 4.296488 14 C 4.613319 5.899408 2.476913 10.046560 5.731505 15 C 5.742056 6.935322 3.180459 10.373855 6.785898 16 C 4.721744 6.437758 1.300354 8.885930 5.991404 17 C 6.056081 8.061155 2.302754 7.749733 7.368510 18 C 5.252273 7.373503 1.381612 6.857546 6.554331 19 C 8.217071 10.357940 6.488715 1.157266 9.068191 20 C 5.625580 7.859916 2.467324 5.383990 6.844083 21 C 6.528471 8.775527 3.729648 4.825815 7.701839 22 C 7.243644 9.488790 4.874540 3.504945 8.308151 23 C 7.164762 9.371630 5.086821 2.591443 8.136768 24 C 6.349376 8.516943 4.253989 3.506253 7.325059 25 C 5.527345 7.722219 2.875682 4.827684 6.637750 26 C 4.031303 4.377935 4.429003 11.343441 4.664772 27 C 4.406030 4.487610 5.191671 11.523252 4.790786 28 C 5.488848 5.064284 6.537641 12.839355 5.638435 29 C 6.178730 5.521587 7.207367 13.921165 6.310820 30 C 5.918375 5.428831 6.683417 13.782413 6.215398 31 C 4.911745 4.875552 5.357618 12.558060 5.440431 32 H 2.098084 2.150768 6.349092 9.607449 1.080977 33 H 3.229781 2.145386 6.157790 12.253322 3.146329 34 H 3.235901 5.018513 1.929501 8.155135 4.373622 35 H 5.091606 6.135375 3.316868 10.938081 6.148656 36 H 6.929928 8.955628 3.345053 7.701096 8.226923 37 H 6.898029 9.097808 4.065628 5.629534 8.095608 38 H 8.071074 10.295242 5.830992 3.486239 9.102893 39 H 6.606594 8.662666 4.894172 3.488733 7.462215 40 H 5.122388 7.213234 2.531140 5.640910 6.211099 41 H 4.199276 4.553890 4.943587 10.726027 4.595061 42 H 7.124684 6.246265 8.280079 14.923847 7.134898 43 H 6.711372 6.097337 7.438466 14.687997 6.981543 44 H 3.264299 3.957653 4.076522 10.949371 4.120793 45 H 2.522159 4.181762 2.755647 9.193649 3.747502 46 H 5.637456 6.960720 3.005650 9.656548 6.664906 47 H 6.639161 7.924159 3.473282 10.550627 7.744947 48 H 6.092315 6.951992 4.187268 11.338620 6.995573 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387871 1.551789 0.000000 14 C 4.799261 2.544991 1.563319 0.000000 15 C 5.895753 3.918987 2.562196 1.535134 0.000000 16 C 5.460953 2.976543 2.526613 1.506868 2.481704 17 C 7.237132 4.808328 4.825870 3.916763 4.665664 18 C 6.682247 4.390938 4.276521 3.673133 4.351120 19 C 10.351984 8.950640 8.926307 8.920859 9.277128 20 C 7.385817 5.362764 5.287019 4.937533 5.489051 21 C 8.363995 6.396531 6.524312 6.143583 6.775126 22 C 9.235686 7.470967 7.588834 7.340801 7.892260 23 C 9.235539 7.660100 7.623390 7.539368 7.942096 24 C 8.358973 6.822899 6.598887 6.600125 6.884914 25 C 7.391498 5.631185 5.347272 5.240374 5.574292 26 C 3.311988 2.515353 1.525466 2.537236 2.998618 27 C 3.731038 3.582971 2.536061 3.621112 3.663307 28 C 4.390872 4.718156 3.805953 4.763976 4.653409 29 C 4.696734 5.075493 4.348073 5.118549 5.093811 30 C 4.365306 4.385759 3.844211 4.417136 4.636462 31 C 3.675469 3.103677 2.557337 3.122550 3.616554 32 H 3.130745 4.462277 5.222114 6.634943 7.636010 33 H 1.080390 2.862039 3.592706 4.875949 5.919945 34 H 4.384484 2.659782 1.930759 2.487757 3.083533 35 H 4.915111 2.739736 2.164001 1.091830 2.153638 36 H 8.160441 5.769420 5.885346 4.952578 5.662283 37 H 8.605925 6.548358 6.812590 6.305920 7.047801 38 H 10.068571 8.329342 8.548123 8.269993 8.869687 39 H 8.607535 7.279436 6.940901 7.076516 7.227884 40 H 6.849202 5.148868 4.635162 4.618608 4.803408 41 H 4.020813 3.828567 2.732596 3.865137 3.816875 42 H 5.526909 6.122378 5.430866 6.168570 6.056918 43 H 5.009372 5.062136 4.689647 5.088549 5.347419 44 H 2.724518 1.089772 2.184629 2.815742 4.227352 45 H 3.298827 1.089333 2.176867 2.736180 4.181804 46 H 6.072197 4.220908 2.782430 2.168839 1.091215 47 H 6.848087 4.711696 3.512105 2.171722 1.091911 48 H 5.883366 4.244959 2.833858 2.176229 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431749 0.000000 18 C 2.228431 1.363587 0.000000 19 C 7.738002 6.606037 5.700286 0.000000 20 C 3.598214 2.533298 1.473643 4.226724 0.000000 21 C 4.717858 3.027467 2.501068 3.716760 1.398979 22 C 5.973232 4.402505 3.771874 2.452090 2.418959 23 C 6.320293 5.196801 4.266118 1.434177 2.792548 24 C 5.541836 4.933550 3.763098 2.452554 2.418761 25 C 4.160340 3.753871 2.487029 3.717969 1.398168 26 C 3.869711 6.254564 5.763588 10.293903 6.770141 27 C 4.878026 7.244874 6.564945 10.538133 7.382436 28 C 6.127614 8.532001 7.913564 11.874374 8.759852 29 C 6.575957 8.988988 8.555618 12.916946 9.552385 30 C 5.869602 8.217444 7.963343 12.727861 9.094797 31 C 4.530665 6.859850 6.611971 11.483303 7.765740 32 H 6.776089 7.968559 7.066422 8.861496 7.144887 33 H 5.740998 7.650130 7.229974 11.269708 8.082868 34 H 2.448330 4.198259 3.183699 7.098946 3.787530 35 H 2.120210 4.266228 4.331742 9.798998 5.703156 36 H 3.489825 1.079255 2.204842 6.597071 2.932504 37 H 4.820732 2.742296 2.723916 4.581860 2.158092 38 H 6.859415 5.066819 4.644552 2.672310 3.401577 39 H 6.183860 5.870723 4.631890 2.673248 3.401377 40 H 3.783049 4.021837 2.686338 4.590884 2.147741 41 H 4.900827 7.148288 6.294730 9.783821 6.925959 42 H 7.639237 10.054327 9.631247 13.935239 10.622321 43 H 6.509873 8.772598 8.658950 13.615412 9.865335 44 H 3.390289 5.162732 5.012899 9.863268 6.125618 45 H 2.567116 3.953363 3.546062 8.109850 4.479600 46 H 2.769488 4.793363 4.199213 8.596792 5.102530 47 H 2.685398 4.465290 4.391468 9.444760 5.586404 48 H 3.436861 5.699106 5.407442 10.257581 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398118 0.000000 24 C 2.783728 2.421325 1.397283 0.000000 25 C 2.409821 2.784222 2.406126 1.384513 0.000000 26 C 8.034590 9.074337 9.030407 7.929636 6.722201 27 C 8.706895 9.614733 9.372727 8.158682 7.075357 28 C 10.087016 10.996323 10.732069 9.497206 8.436751 29 C 10.841933 11.850208 11.712323 10.532927 9.391962 30 C 10.317985 11.425034 11.449084 10.364589 9.136125 31 C 8.964095 10.093775 10.177025 9.143596 7.884630 32 H 7.911643 8.349623 8.073749 7.316674 6.821390 33 H 9.087907 10.044837 10.102647 9.209459 8.161481 34 H 5.111309 6.001080 5.843990 4.730848 3.544406 35 H 6.797346 8.065864 8.394499 7.543131 6.170683 36 H 2.929077 4.246130 5.260299 5.270802 4.274881 37 H 1.083933 2.131891 3.383563 3.867447 3.396598 38 H 2.145153 1.083662 2.154603 3.402741 3.867859 39 H 3.867488 3.402913 2.153819 1.083768 2.146010 40 H 3.390395 3.867027 3.388492 2.140878 1.082823 41 H 8.269340 9.062933 8.689298 7.422396 6.439962 42 H 11.918745 12.916335 12.750167 11.550401 10.430815 43 H 11.041096 12.200239 12.307982 11.270267 10.009331 44 H 7.080206 8.232721 8.543727 7.774629 6.545605 45 H 5.411000 6.505211 6.800888 6.088310 4.905834 46 H 6.455722 7.444858 7.324827 6.171294 4.940018 47 H 6.781039 7.939115 8.094329 7.132248 5.818752 48 H 7.837375 8.942156 8.944676 7.837424 6.554436 26 27 28 29 30 26 C 0.000000 27 C 1.392496 0.000000 28 C 2.402474 1.383715 0.000000 29 C 2.822694 2.427045 1.382995 0.000000 30 C 2.441662 2.784422 2.377722 1.389073 0.000000 31 C 1.392678 2.374773 2.713853 2.389299 1.382113 32 H 5.634972 5.624268 6.445983 7.207798 7.217113 33 H 3.157140 3.669716 4.074480 4.071754 3.605412 34 H 3.200749 3.616818 4.999347 5.880461 5.636596 35 H 2.761570 4.036355 4.988117 5.044746 4.092801 36 H 7.308924 8.320410 9.602248 10.029057 9.213582 37 H 8.333478 9.146121 10.511841 11.152722 10.504665 38 H 10.049748 10.635812 12.019101 12.842912 12.371274 39 H 8.154152 8.199428 9.485694 10.614119 10.587054 40 H 5.908124 6.144785 7.484276 8.489302 8.325902 41 H 2.145502 1.081273 2.144126 3.400245 3.865573 42 H 3.905536 3.401206 2.143700 1.083107 2.163308 43 H 3.407118 3.867155 3.375854 2.163657 1.083347 44 H 2.736711 3.983694 4.915462 4.970120 4.035663 45 H 3.460783 4.488902 5.708139 6.128151 5.421867 46 H 3.319683 3.649512 4.729417 5.435604 5.219426 47 H 4.008639 4.724924 5.635389 5.959198 5.407634 48 H 2.672443 3.194772 3.928547 4.238849 3.853505 31 32 33 34 35 31 C 0.000000 32 H 6.478608 0.000000 33 H 3.110997 4.160715 0.000000 34 H 4.435244 5.004061 4.964437 0.000000 35 H 2.826503 7.126595 4.787628 3.488941 0.000000 36 H 7.858755 8.777853 8.578445 5.238583 5.210597 37 H 9.129075 8.372526 9.263756 5.639228 6.806685 38 H 11.024690 9.101890 10.881000 7.023333 8.932364 39 H 9.441621 7.364195 9.483650 5.015693 8.082011 40 H 7.132784 6.461990 7.580716 2.761191 5.632131 41 H 3.363318 5.285614 4.228061 3.181222 4.520392 42 H 3.383824 7.987935 4.836143 6.933096 6.051101 43 H 2.132348 8.003766 4.109321 6.554703 4.561175 44 H 2.796531 5.157882 2.684936 3.642919 2.565377 45 H 4.097456 4.597688 3.787437 2.557361 3.027414 46 H 4.243314 7.408091 6.250054 2.659207 3.059989 47 H 4.430747 8.591744 6.841206 3.889441 2.515440 48 H 3.071898 7.889201 5.747756 3.759620 2.474057 36 37 38 39 40 36 H 0.000000 37 H 2.316786 0.000000 38 H 4.708835 2.456550 0.000000 39 H 6.282353 4.951177 4.297158 0.000000 40 H 4.743919 4.291757 4.950672 2.470786 0.000000 41 H 8.224237 8.819865 10.106338 7.360472 5.463455 42 H 11.090371 12.235013 13.914199 11.590691 9.507954 43 H 9.719717 11.143849 13.114553 11.545678 9.241617 44 H 6.058411 7.090636 9.037113 8.289216 6.108475 45 H 4.861848 5.513405 7.321446 6.658392 4.598293 46 H 5.801130 6.886437 8.469149 6.398245 4.060751 47 H 5.352447 6.962336 8.867684 7.551665 5.161196 48 H 6.692335 8.111150 9.929672 8.105058 5.719120 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948409 2.524904 0.000000 44 H 4.474229 5.969100 4.509635 0.000000 45 H 4.571757 7.185847 6.067290 1.770543 0.000000 46 H 3.490901 6.389684 6.053005 4.763490 4.409054 47 H 4.893826 6.872714 5.986185 4.913107 4.827648 48 H 3.557318 5.134236 4.548577 4.419580 4.743742 46 47 48 46 H 0.000000 47 H 1.773395 0.000000 48 H 1.772170 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301526 0.0724435 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4762484905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000045 -0.000034 0.000044 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2372 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2409 2231. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000614 0.000000163 -0.000000010 2 9 -0.000000536 0.000001164 0.000000737 3 9 -0.000001150 0.000000924 0.000001027 4 8 -0.000000998 0.000001530 -0.000001022 5 7 0.000001399 -0.000001921 0.000002556 6 7 0.000000179 -0.000003648 -0.000003219 7 7 0.000002050 -0.000003200 -0.000002010 8 7 0.000001313 -0.000000845 0.000000524 9 7 0.000000443 -0.000002371 0.000000276 10 6 -0.000001570 0.000004485 0.000003560 11 6 0.000000908 0.000002823 0.000000662 12 6 0.000000326 0.000003329 0.000001235 13 6 0.000001592 -0.000002573 0.000000528 14 6 -0.000000677 0.000000925 -0.000000812 15 6 -0.000000039 -0.000000174 -0.000000797 16 6 -0.000002035 0.000000679 -0.000000427 17 6 0.000000657 -0.000000563 0.000000630 18 6 -0.000001005 0.000000207 -0.000000229 19 6 -0.000001893 -0.000000216 -0.000002488 20 6 -0.000000291 -0.000000554 -0.000000725 21 6 -0.000000204 -0.000000679 0.000000282 22 6 -0.000000763 -0.000000877 0.000000198 23 6 0.000000415 -0.000001615 -0.000000528 24 6 0.000000368 -0.000001377 -0.000000203 25 6 -0.000001036 -0.000000180 -0.000000490 26 6 0.000000757 0.000000555 0.000000003 27 6 -0.000001311 0.000000858 0.000000851 28 6 0.000002056 0.000000293 -0.000002307 29 6 -0.000000381 0.000000709 0.000001739 30 6 -0.000000499 0.000001189 0.000000498 31 6 0.000001102 0.000000275 -0.000000859 32 1 0.000000374 -0.000001204 0.000000497 33 1 0.000000480 -0.000000142 0.000000858 34 1 -0.000000464 0.000000123 -0.000000026 35 1 0.000000630 0.000000199 0.000000277 36 1 -0.000000353 -0.000000002 -0.000000206 37 1 -0.000000047 -0.000000620 -0.000000512 38 1 -0.000000186 -0.000001143 -0.000000734 39 1 -0.000000687 -0.000000860 -0.000000661 40 1 -0.000000412 -0.000000496 -0.000000486 41 1 0.000000136 -0.000000064 0.000000248 42 1 0.000000397 0.000001069 0.000000106 43 1 0.000000572 0.000001123 0.000000523 44 1 0.000000637 -0.000000013 0.000001201 45 1 0.000000354 -0.000000165 -0.000000034 46 1 -0.000000456 0.000000582 -0.000000202 47 1 -0.000000370 0.000001062 -0.000000148 48 1 -0.000000398 0.000001234 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004485 RMS 0.000001200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002658 RMS 0.000000518 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= -1.27D-10 DEPred=-4.00D-10 R= 3.17D-01 Trust test= 3.17D-01 RLast= 3.48D-04 DXMaxT set to 9.23D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00284 0.00317 0.00354 0.00794 Eigenvalues --- 0.00966 0.01113 0.01288 0.01570 0.01641 Eigenvalues --- 0.01812 0.01882 0.02039 0.02114 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02222 Eigenvalues --- 0.02235 0.02238 0.02244 0.02252 0.02264 Eigenvalues --- 0.02274 0.02297 0.02299 0.02321 0.02334 Eigenvalues --- 0.02424 0.02508 0.02532 0.03184 0.04378 Eigenvalues --- 0.04668 0.04811 0.05079 0.05391 0.05535 Eigenvalues --- 0.05609 0.05672 0.05953 0.06687 0.06868 Eigenvalues --- 0.07076 0.08473 0.08520 0.09541 0.12655 Eigenvalues --- 0.15235 0.15673 0.15930 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16022 Eigenvalues --- 0.16032 0.16096 0.16271 0.16894 0.17359 Eigenvalues --- 0.18774 0.19348 0.20520 0.22023 0.22305 Eigenvalues --- 0.22436 0.22998 0.23323 0.23535 0.23696 Eigenvalues --- 0.23970 0.24301 0.24683 0.24922 0.24997 Eigenvalues --- 0.25007 0.25117 0.25583 0.25855 0.26024 Eigenvalues --- 0.27713 0.28979 0.29532 0.30310 0.30436 Eigenvalues --- 0.30957 0.32873 0.33862 0.34549 0.34684 Eigenvalues --- 0.34708 0.34929 0.35005 0.35062 0.35471 Eigenvalues --- 0.35533 0.35558 0.35578 0.35591 0.35646 Eigenvalues --- 0.35747 0.35920 0.36063 0.36184 0.36350 Eigenvalues --- 0.38302 0.40087 0.40552 0.42296 0.42806 Eigenvalues --- 0.43344 0.43783 0.46063 0.46246 0.46916 Eigenvalues --- 0.46961 0.47159 0.47238 0.47405 0.48048 Eigenvalues --- 0.48408 0.48594 0.49455 0.51702 0.52558 Eigenvalues --- 0.52751 0.53802 0.53990 0.56168 0.60505 Eigenvalues --- 0.65775 0.66461 1.30978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.82809956D-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= 2.18505720D-03 Quartic linear search produced a step of -0.39756. Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27893 -0.00000 -0.00000 0.00000 0.00000 3.27893 R2 3.24783 0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 -0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 -0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45731 0.00000 0.00000 -0.00000 0.00000 2.45731 R14 2.61087 0.00000 -0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 0.00000 -0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 -0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 -0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63144 -0.00000 -0.00000 -0.00000 -0.00000 2.63144 R44 2.63178 0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56222 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00001 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 0.00000 0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 -0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 -0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12450 -0.00000 -0.00000 -0.00000 -0.00000 2.12450 A11 2.15183 0.00000 -0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14571 -0.00000 -0.00000 0.00000 -0.00000 2.14571 A14 2.20820 0.00000 0.00000 -0.00000 0.00000 2.20820 A15 1.96765 -0.00000 -0.00000 0.00000 -0.00000 1.96765 A16 1.89860 0.00000 0.00000 -0.00000 0.00000 1.89860 A17 1.85610 0.00000 -0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 0.00000 1.92622 A19 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 -0.00000 0.00000 -0.00000 1.91592 A22 1.92457 0.00000 0.00000 -0.00000 0.00000 1.92458 A23 1.86918 -0.00000 -0.00000 0.00000 0.00000 1.86918 A24 1.91231 0.00000 0.00000 -0.00000 0.00000 1.91231 A25 1.91372 0.00000 -0.00000 0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 -0.00000 -0.00000 -0.00000 1.94718 A28 1.93294 0.00000 -0.00000 0.00001 0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90820 0.00000 0.00000 -0.00000 0.00000 1.90821 A31 1.90180 0.00000 -0.00000 -0.00000 -0.00000 1.90179 A32 1.88999 -0.00000 -0.00000 0.00000 0.00000 1.88999 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 -0.00000 0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 0.00000 -0.00000 1.93344 A36 1.89623 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89517 0.00000 0.00000 0.00000 0.00000 1.89517 A38 1.88832 0.00000 -0.00000 0.00000 0.00000 1.88832 A39 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0.00000 -0.00000 2.09324 A58 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A59 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09011 -0.00000 -0.00000 0.00000 0.00000 2.09011 A61 2.09350 0.00000 0.00000 -0.00000 0.00000 2.09350 A62 2.09957 0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 0.00000 -0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 -0.00000 0.00000 0.00000 2.08354 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 -0.00000 0.00000 0.00000 2.10566 A67 2.13535 0.00000 0.00000 -0.00000 -0.00000 2.13535 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 -0.00000 -0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14013 -0.00000 -0.00000 -0.00000 -0.00000 2.14013 A75 2.06172 0.00000 0.00000 0.00000 0.00000 2.06173 A76 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.250270D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977001 7.926796 6.671607 2 9 0 -1.995464 10.816286 2.821821 3 9 0 2.361792 9.384844 -0.060045 4 8 0 1.085306 8.420441 4.463562 5 7 0 1.126568 11.194128 5.091343 6 7 0 2.136247 10.915700 5.946890 7 7 0 2.712282 12.610456 4.572593 8 7 0 -0.491014 7.381815 6.489713 9 7 0 3.766925 4.254379 11.993161 10 6 0 3.059180 11.788220 5.596742 11 6 0 1.491594 12.203761 4.282782 12 6 0 -0.102519 10.427936 5.113348 13 6 0 -0.055449 9.191602 4.176696 14 6 0 -1.349957 8.337166 4.372017 15 6 0 -1.364780 7.114922 3.443288 16 6 0 -1.476347 7.878743 5.801887 17 6 0 -2.193026 7.230546 8.033395 18 6 0 -0.873613 7.014401 7.765440 19 6 0 2.984395 4.723129 11.280989 20 6 0 0.121735 6.432062 8.682929 21 6 0 -0.114313 6.373263 10.060597 22 6 0 0.817875 5.811678 10.914941 23 6 0 2.013761 5.303408 10.398943 24 6 0 2.264807 5.364295 9.025747 25 6 0 1.323497 5.925051 8.179363 26 6 0 0.066506 9.650688 2.727070 27 6 0 1.175803 9.299309 1.962192 28 6 0 1.278330 9.739984 0.654537 29 6 0 0.313166 10.529155 0.055918 30 6 0 -0.798740 10.887118 0.807615 31 6 0 -0.898466 10.445631 2.113517 32 1 0 4.014109 11.838682 6.100801 33 1 0 0.844417 12.606706 3.517250 34 1 0 0.922085 7.982239 5.321111 35 1 0 -2.207815 8.970838 4.138284 36 1 0 -2.743215 7.005248 8.934131 37 1 0 -1.027534 6.784355 10.475256 38 1 0 0.628416 5.772098 11.981178 39 1 0 3.192589 4.970511 8.627367 40 1 0 1.512930 5.967241 7.114073 41 1 0 1.952802 8.684029 2.394458 42 1 0 0.432516 10.852796 -0.970792 43 1 0 -1.588972 11.502868 0.395273 44 1 0 -0.928859 11.082230 4.836466 45 1 0 -0.243748 10.104472 6.143917 46 1 0 -0.480467 6.499500 3.616482 47 1 0 -2.253808 6.508269 3.627329 48 1 0 -1.373884 7.424014 2.396783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912578 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649891 4.233973 4.798178 0.000000 5 N 5.478319 3.878218 5.597864 2.844143 0.000000 6 N 5.966914 5.181407 6.203037 3.087240 1.352382 7 N 7.662276 5.333584 5.655861 4.496127 2.188510 8 N 2.551514 5.245226 7.419566 2.769262 4.371011 9 N 9.342704 12.664013 13.174818 9.013435 10.137391 10 C 7.245786 5.847586 6.185613 4.064752 2.084073 11 C 6.630781 4.027290 5.250113 3.809365 1.344014 12 C 4.116615 2.997525 5.824506 2.421401 1.448513 13 C 4.044723 2.870356 4.881636 1.406521 2.498770 14 C 2.846716 2.994299 5.875192 2.438405 3.848745 15 C 3.698708 3.805796 5.595822 2.957746 5.055969 16 C 1.735133 4.216567 7.166722 2.940513 4.274554 17 C 1.718676 6.329065 9.533685 4.990693 5.948560 18 C 2.540310 6.336580 8.793467 4.088607 5.349919 19 C 8.188293 11.553488 12.277552 7.984609 9.145331 20 C 3.985199 7.619484 9.496124 4.762896 6.048674 21 C 4.700393 8.699371 10.845649 6.079212 7.033776 22 C 6.072948 9.922680 11.644806 6.964011 7.936017 23 C 6.758913 10.192080 11.232528 6.768063 7.978616 24 C 6.291656 9.293159 9.936088 5.616474 7.124751 25 C 4.977408 7.977652 8.996447 4.482285 6.110468 26 C 5.272012 2.370510 3.620362 2.359421 3.015912 27 C 6.427143 3.618994 2.345918 2.652820 3.658462 28 C 7.589508 4.071029 1.345601 4.035731 4.671489 29 C 7.833570 3.614200 2.349418 4.946736 5.143862 30 C 6.920602 2.343969 3.605361 4.795839 4.706526 31 C 5.607230 1.357382 4.059425 3.682317 3.678105 32 H 8.031456 6.921847 6.834288 4.789865 3.126076 33 H 6.815774 3.428433 5.047758 4.298645 2.133718 34 H 4.126716 4.773926 5.744293 0.976756 3.226583 35 H 2.845944 2.276806 6.219218 3.354607 4.119399 36 H 2.454164 7.241786 10.612199 6.053621 6.876696 37 H 4.424176 8.704506 11.368493 6.578854 7.285106 38 H 6.770030 10.780650 12.690453 7.983547 8.781594 39 H 7.115367 9.736187 9.779964 5.803441 7.450189 40 H 4.918853 7.365154 7.991780 3.636793 5.617924 41 H 6.570416 4.507546 2.585150 2.259031 3.775771 42 H 8.865244 4.503370 2.589682 5.989549 6.111276 43 H 7.355765 2.554362 4.505761 5.762299 5.433465 44 H 4.185618 2.295031 6.138838 3.358726 2.074190 45 H 3.534318 3.822500 6.767263 2.725057 2.042800 46 H 4.195669 4.643420 5.469964 2.619009 5.176612 47 H 3.435528 4.390285 6.570782 3.937686 5.960500 48 H 4.593136 3.474842 4.882226 3.363341 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256703 0.000000 8 N 4.436834 6.424573 0.000000 9 N 9.142739 11.225021 7.628816 0.000000 10 C 1.317460 1.358414 5.728672 9.908271 0.000000 11 C 2.200895 1.318890 5.661488 11.305739 2.087221 12 C 2.438192 3.602626 3.365139 10.020839 3.475684 13 C 3.302973 4.416518 2.969022 10.004191 4.296495 14 C 4.613316 5.899409 2.476916 10.046565 5.731511 15 C 5.742049 6.935320 3.180472 10.373882 6.785905 16 C 4.721754 6.437770 1.300354 8.885931 5.991418 17 C 6.056110 8.061180 2.302755 7.749731 7.368537 18 C 5.252286 7.373516 1.381613 6.857546 6.554346 19 C 8.217049 10.357922 6.488715 1.157267 9.068174 20 C 5.625582 7.859920 2.467325 5.383990 6.844090 21 C 6.528501 8.775557 3.729651 4.825814 7.701871 22 C 7.243664 9.488811 4.874543 3.504944 8.308173 23 C 7.164747 9.371618 5.086822 2.591443 8.136758 24 C 6.349329 8.516904 4.253987 3.506254 7.325020 25 C 5.527302 7.722185 2.875679 4.827684 6.637716 26 C 4.031294 4.377935 4.429006 11.343443 4.664779 27 C 4.406018 4.487611 5.191677 11.523262 4.790797 28 C 5.488837 5.064286 6.537646 12.839367 5.638447 29 C 6.178721 5.521588 7.207369 13.921172 6.310830 30 C 5.918371 5.428833 6.683418 13.782414 6.215406 31 C 4.911741 4.875554 5.357618 12.558058 5.440438 32 H 2.098082 2.150769 6.349098 9.607426 1.080977 33 H 3.229780 2.145387 6.157792 12.253305 3.146328 34 H 3.235889 5.018513 1.929505 8.155139 4.373630 35 H 5.091603 6.135373 3.316869 10.938080 6.148656 36 H 6.929963 8.955658 3.345055 7.701095 8.226953 37 H 6.898087 9.097862 4.065632 5.629533 8.095664 38 H 8.071110 10.295279 5.830996 3.486237 9.102931 39 H 6.606518 8.662600 4.894168 3.488735 7.462147 40 H 5.122313 7.213174 2.531134 5.640911 6.211037 41 H 4.199260 4.553890 4.943593 10.726040 4.595073 42 H 7.124675 6.246265 8.280082 14.923856 7.134906 43 H 6.711369 6.097339 7.438466 14.687995 6.981549 44 H 3.264299 3.957652 4.076519 10.949348 4.120788 45 H 2.522159 4.181762 2.755644 9.193624 3.747498 46 H 5.637448 6.960717 3.005668 9.656585 6.664915 47 H 6.639156 7.924157 3.473293 10.550658 7.744954 48 H 6.092303 6.951984 4.187280 11.338650 6.995576 11 12 13 14 15 11 C 0.000000 12 C 2.526775 0.000000 13 C 3.387875 1.551791 0.000000 14 C 4.799264 2.544994 1.563318 0.000000 15 C 5.895753 3.918988 2.562194 1.535134 0.000000 16 C 5.460965 2.976554 2.526618 1.506870 2.481705 17 C 7.237154 4.808347 4.825879 3.916767 4.665667 18 C 6.682258 4.390944 4.276526 3.673136 4.351132 19 C 10.351967 8.950623 8.926303 8.920862 9.277153 20 C 7.385819 5.362761 5.287021 4.937536 5.489068 21 C 8.364018 6.396544 6.524323 6.143588 6.775139 22 C 9.235701 7.470973 7.588842 7.340807 7.892277 23 C 9.235527 7.660087 7.623388 7.539372 7.942120 24 C 8.358940 6.822870 6.598876 6.600128 6.884944 25 C 7.391468 5.631158 5.347260 5.240376 5.574319 26 C 3.311993 2.515355 1.525467 2.537234 2.998609 27 C 3.731046 3.582972 2.536062 3.621110 3.663298 28 C 4.390881 4.718159 3.805955 4.763974 4.653398 29 C 4.696741 5.075495 4.348073 5.118545 5.093797 30 C 4.365313 4.385762 3.844211 4.417132 4.636446 31 C 3.675475 3.103681 2.557337 3.122546 3.616540 32 H 3.130744 4.462274 5.222118 6.634947 7.636015 33 H 1.080390 2.862038 3.592710 4.875949 5.919942 34 H 4.384486 2.659777 1.930756 2.487756 3.083539 35 H 4.915109 2.739737 2.163999 1.091829 2.153636 36 H 8.160465 5.769440 5.885356 4.952581 5.662285 37 H 8.605969 6.548388 6.812609 6.305926 7.047807 38 H 10.068599 8.329357 8.548136 8.269999 8.869700 39 H 8.607480 7.279392 6.940881 7.076517 7.227917 40 H 6.849150 5.148823 4.635138 4.618608 4.803442 41 H 4.020820 3.828567 2.732595 3.865135 3.816870 42 H 5.526915 6.122380 5.430867 6.168567 6.056904 43 H 5.009377 5.062139 4.689648 5.088544 5.347403 44 H 2.724517 1.089772 2.184632 2.815744 4.227352 45 H 3.298826 1.089333 2.176866 2.736184 4.181808 46 H 6.072197 4.220908 2.782426 2.168839 1.091215 47 H 6.848086 4.711697 3.512103 2.171721 1.091911 48 H 5.883361 4.244955 2.833854 2.176228 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738002 6.606035 5.700285 0.000000 20 C 3.598215 2.533296 1.473643 4.226724 0.000000 21 C 4.717861 3.027462 2.501068 3.716759 1.398980 22 C 5.973234 4.402502 3.771874 2.452089 2.418959 23 C 6.320294 5.196800 4.266118 1.434176 2.792548 24 C 5.541836 4.933551 3.763098 2.452554 2.418761 25 C 4.160340 3.753872 2.487028 3.717968 1.398167 26 C 3.869714 6.254571 5.763593 10.293904 6.770145 27 C 4.878029 7.244881 6.564952 10.538141 7.382444 28 C 6.127616 8.532007 7.913571 11.874384 8.759860 29 C 6.575957 8.988991 8.555622 12.916951 9.552389 30 C 5.869602 8.217448 7.963345 12.727861 9.094799 31 C 4.530666 6.859855 6.611973 11.483301 7.765741 32 H 6.776103 7.968586 7.066437 8.861476 7.144893 33 H 5.741006 7.650146 7.229981 11.269692 8.082868 34 H 2.448333 4.198267 3.183706 7.098948 3.787536 35 H 2.120211 4.266231 4.331743 9.798996 5.703156 36 H 3.489828 1.079255 2.204843 6.597070 2.932504 37 H 4.820735 2.742288 2.723915 4.581859 2.158092 38 H 6.859418 5.066814 4.644552 2.672309 3.401577 39 H 6.183858 5.870724 4.631890 2.673247 3.401376 40 H 3.783047 4.021840 2.686338 4.590884 2.147741 41 H 4.900829 7.148295 6.294738 9.783831 6.925968 42 H 7.639237 10.054331 9.631251 13.935246 10.622327 43 H 6.509873 8.772600 8.658950 13.615409 9.865335 44 H 3.390297 5.162746 5.012900 9.863246 6.125610 45 H 2.567129 3.953386 3.546068 8.109826 4.479593 46 H 2.769491 4.793371 4.199230 8.596827 5.102556 47 H 2.685396 4.465288 4.391477 9.444788 5.586422 48 H 3.436861 5.699107 5.407452 10.257608 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398118 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784223 2.406126 1.384513 0.000000 26 C 8.034602 9.074348 9.030409 7.929630 6.722194 27 C 8.706911 9.614749 9.372736 8.158681 7.075355 28 C 10.087033 10.996341 10.732079 9.497208 8.436751 29 C 10.841945 11.850220 11.712328 10.532925 9.391959 30 C 10.317994 11.425041 11.449085 10.364583 9.136118 31 C 8.964104 10.093781 10.177024 9.143588 7.884621 32 H 7.911678 8.349649 8.073737 7.316628 6.821351 33 H 9.087924 10.044847 10.102635 9.209428 8.161454 34 H 5.111326 6.001094 5.843994 4.730841 3.544398 35 H 6.797348 8.065865 8.394498 7.543129 6.170681 36 H 2.929071 4.246125 5.260300 5.270806 4.274886 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402913 2.153819 1.083768 2.146010 40 H 3.390395 3.867027 3.388492 2.140878 1.082823 41 H 8.269359 9.062952 8.689309 7.422397 6.439962 42 H 11.918758 12.916348 12.750174 11.550400 10.430813 43 H 11.041102 12.200244 12.307981 11.270260 10.009324 44 H 7.080212 8.232719 8.543708 7.774597 6.545576 45 H 5.411012 6.505213 6.800868 6.088273 4.905798 46 H 6.455743 7.444883 7.324860 6.171334 4.940056 47 H 6.781047 7.939129 8.094356 7.132284 5.818786 48 H 7.837388 8.942173 8.944701 7.837454 6.554463 26 27 28 29 30 26 C 0.000000 27 C 1.392496 0.000000 28 C 2.402474 1.383715 0.000000 29 C 2.822693 2.427044 1.382995 0.000000 30 C 2.441662 2.784421 2.377723 1.389073 0.000000 31 C 1.392678 2.374773 2.713854 2.389298 1.382113 32 H 5.634976 5.624276 6.445992 7.207805 7.217119 33 H 3.157147 3.669727 4.074493 4.071764 3.605422 34 H 3.200749 3.616820 4.999350 5.880461 5.636596 35 H 2.761567 4.036352 4.988114 5.044741 4.092795 36 H 7.308932 8.320417 9.602254 10.029060 9.213585 37 H 8.333497 9.146143 10.511863 11.152740 10.504679 38 H 10.049763 10.635833 12.019123 12.842928 12.371286 39 H 8.154138 8.199420 9.485688 10.614110 10.587042 40 H 5.908107 6.144772 7.484266 8.489290 8.325889 41 H 2.145501 1.081273 2.144127 3.400245 3.865573 42 H 3.905536 3.401205 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163657 1.083347 44 H 2.736717 3.983699 4.915469 4.970127 4.035671 45 H 3.460784 4.488902 5.708141 6.128152 5.421869 46 H 3.319672 3.649499 4.729401 5.435586 5.219409 47 H 4.008631 4.724915 5.635377 5.959183 5.407618 48 H 2.672431 3.194762 3.928534 4.238830 3.853483 31 32 33 34 35 31 C 0.000000 32 H 6.478612 0.000000 33 H 3.111005 4.160715 0.000000 34 H 4.435242 5.004066 4.964438 0.000000 35 H 2.826498 7.126594 4.787624 3.488937 0.000000 36 H 7.858760 8.777885 8.578463 5.238592 5.210599 37 H 9.129089 8.372588 9.263791 5.639250 6.806687 38 H 11.024701 9.101933 10.881021 7.023351 8.932365 39 H 9.441606 7.364115 9.483601 5.015677 8.082007 40 H 7.132768 6.461922 7.580670 2.761164 5.632128 41 H 3.363317 5.285622 4.228070 3.181224 4.520390 42 H 3.383823 7.987942 4.836154 6.933097 6.051097 43 H 2.132348 8.003770 4.109328 6.554702 4.561169 44 H 2.796540 5.157877 2.684934 3.642914 2.565378 45 H 4.097459 4.597683 3.787435 2.557352 3.027416 46 H 4.243299 7.408098 6.250051 2.659216 3.059987 47 H 4.430734 8.591749 6.841203 3.889445 2.515440 48 H 3.071877 7.889202 5.747748 3.759626 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.316770 0.000000 38 H 4.708828 2.456550 0.000000 39 H 6.282358 4.951177 4.297158 0.000000 40 H 4.743926 4.291757 4.950672 2.470786 0.000000 41 H 8.224245 8.819890 10.106362 7.360465 5.463442 42 H 11.090374 12.235031 13.914216 11.590684 9.507944 43 H 9.719719 11.143860 13.114562 11.545665 9.241603 44 H 6.058426 7.090657 9.037119 8.289172 6.108432 45 H 4.861873 5.513437 7.321458 6.658340 4.598239 46 H 5.801137 6.886450 8.469172 6.398290 4.060797 47 H 5.352444 6.962332 8.867692 7.551710 5.161241 48 H 6.692335 8.111156 9.929687 8.105093 5.719153 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524904 0.000000 44 H 4.474231 5.969107 4.509643 0.000000 45 H 4.571754 7.185848 6.067293 1.770541 0.000000 46 H 3.490890 6.389665 6.052988 4.763490 4.409057 47 H 4.893820 6.872698 5.986168 4.913108 4.827653 48 H 3.557314 5.134217 4.548554 4.419575 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772171 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301526 0.0724436 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4757004071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000002 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000051 0.000000340 -0.000000316 2 9 -0.000000301 0.000001091 0.000000469 3 9 -0.000000799 0.000000782 0.000000677 4 8 -0.000000569 0.000001017 -0.000000782 5 7 0.000001436 -0.000001713 0.000000864 6 7 -0.000001032 0.000000353 0.000000207 7 7 0.000000242 0.000000082 0.000001502 8 7 0.000000857 -0.000000443 0.000000423 9 7 -0.000000042 -0.000001983 -0.000000324 10 6 0.000001460 -0.000000568 -0.000000431 11 6 0.000001135 0.000000908 -0.000000170 12 6 0.000000050 0.000001650 0.000000875 13 6 0.000000798 -0.000001205 0.000000264 14 6 -0.000000699 0.000000361 -0.000000342 15 6 -0.000000089 -0.000000052 -0.000000591 16 6 -0.000001247 0.000001044 -0.000000053 17 6 0.000000391 -0.000000149 0.000000044 18 6 -0.000000426 -0.000000033 -0.000000589 19 6 -0.000001131 -0.000000870 -0.000001491 20 6 -0.000000117 -0.000000582 -0.000000600 21 6 -0.000000111 -0.000000753 0.000000157 22 6 -0.000000582 -0.000000841 -0.000000159 23 6 -0.000000031 -0.000001288 -0.000000774 24 6 0.000000050 -0.000001214 -0.000000341 25 6 -0.000000681 -0.000000438 -0.000000411 26 6 0.000000498 0.000000344 0.000000240 27 6 -0.000000848 0.000000750 0.000000727 28 6 0.000001396 0.000000464 -0.000001219 29 6 -0.000000178 0.000000707 0.000001109 30 6 -0.000000248 0.000001154 0.000000492 31 6 0.000000866 0.000000636 -0.000000223 32 1 0.000000459 -0.000000883 0.000000520 33 1 0.000000478 -0.000000104 0.000000716 34 1 -0.000000189 -0.000000090 0.000000117 35 1 0.000000234 0.000000327 0.000000433 36 1 -0.000000277 -0.000000030 -0.000000273 37 1 -0.000000100 -0.000000604 -0.000000358 38 1 -0.000000215 -0.000001143 -0.000000598 39 1 -0.000000584 -0.000000944 -0.000000694 40 1 -0.000000388 -0.000000514 -0.000000445 41 1 0.000000106 0.000000014 0.000000113 42 1 0.000000259 0.000001061 0.000000237 43 1 0.000000484 0.000001145 0.000000467 44 1 0.000000643 0.000000130 0.000000866 45 1 0.000000313 -0.000000211 0.000000115 46 1 -0.000000524 0.000000475 -0.000000299 47 1 -0.000000409 0.000000856 -0.000000235 48 1 -0.000000388 0.000000964 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001127 RMS 0.000000254 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.69D-10 DEPred=-2.25D-10 R= 7.50D-01 Trust test= 7.50D-01 RLast= 1.05D-04 DXMaxT set to 9.23D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00291 0.00351 0.00367 0.00794 Eigenvalues --- 0.00966 0.01114 0.01294 0.01516 0.01642 Eigenvalues --- 0.01812 0.01882 0.02033 0.02114 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02222 Eigenvalues --- 0.02235 0.02237 0.02244 0.02255 0.02264 Eigenvalues --- 0.02275 0.02295 0.02300 0.02315 0.02330 Eigenvalues --- 0.02433 0.02507 0.02533 0.03215 0.04373 Eigenvalues --- 0.04654 0.04917 0.05137 0.05402 0.05538 Eigenvalues --- 0.05611 0.05955 0.06557 0.06689 0.06932 Eigenvalues --- 0.07390 0.08488 0.08526 0.09534 0.12598 Eigenvalues --- 0.15294 0.15650 0.15934 0.15990 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16034 0.16064 0.16267 0.16909 0.17313 Eigenvalues --- 0.18873 0.19346 0.20581 0.22021 0.22185 Eigenvalues --- 0.22321 0.22976 0.23285 0.23427 0.23687 Eigenvalues --- 0.24032 0.24315 0.24663 0.24873 0.24996 Eigenvalues --- 0.25001 0.25136 0.25633 0.25856 0.26263 Eigenvalues --- 0.27333 0.28950 0.29619 0.30171 0.30428 Eigenvalues --- 0.31498 0.32936 0.33876 0.34546 0.34703 Eigenvalues --- 0.34708 0.34890 0.34951 0.35047 0.35470 Eigenvalues --- 0.35532 0.35563 0.35582 0.35596 0.35640 Eigenvalues --- 0.35749 0.35929 0.36062 0.36232 0.36412 Eigenvalues --- 0.38181 0.40332 0.40534 0.42321 0.42783 Eigenvalues --- 0.43269 0.43627 0.46057 0.46162 0.46816 Eigenvalues --- 0.46992 0.47196 0.47287 0.47509 0.47695 Eigenvalues --- 0.48258 0.48607 0.49631 0.51240 0.52546 Eigenvalues --- 0.52657 0.53316 0.53980 0.55976 0.60163 Eigenvalues --- 0.65202 0.66608 1.30508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.00832449D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43364182D-03 Quartic linear search produced a step of -0.12774. Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27893 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 -0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 -0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45731 0.00000 -0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 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-0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 -0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63144 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 0.00000 0.00000 1.56223 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.750236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977000 7.926795 6.671608 2 9 0 -1.995476 10.816281 2.821807 3 9 0 2.361800 9.384850 -0.060036 4 8 0 1.085304 8.420455 4.463563 5 7 0 1.126562 11.194129 5.091348 6 7 0 2.136223 10.915715 5.946920 7 7 0 2.712284 12.610453 4.572612 8 7 0 -0.491012 7.381815 6.489709 9 7 0 3.766926 4.254371 11.993152 10 6 0 3.059164 11.788229 5.596776 11 6 0 1.491603 12.203752 4.282780 12 6 0 -0.102528 10.427942 5.113348 13 6 0 -0.055455 9.191607 4.176695 14 6 0 -1.349959 8.337163 4.372014 15 6 0 -1.364773 7.114917 3.443287 16 6 0 -1.476348 7.878743 5.801886 17 6 0 -2.193022 7.230547 8.033395 18 6 0 -0.873610 7.014403 7.765436 19 6 0 2.984398 4.723123 11.280980 20 6 0 0.121739 6.432062 8.682925 21 6 0 -0.114291 6.373300 10.060597 22 6 0 0.817897 5.811712 10.914940 23 6 0 2.013764 5.303404 10.398935 24 6 0 2.264792 5.364256 9.025735 25 6 0 1.323483 5.925014 8.179352 26 6 0 0.066501 9.650692 2.727068 27 6 0 1.175802 9.299316 1.962196 28 6 0 1.278334 9.739988 0.654540 29 6 0 0.313169 10.529153 0.055916 30 6 0 -0.798743 10.887114 0.807607 31 6 0 -0.898472 10.445630 2.113509 32 1 0 4.014083 11.838696 6.100854 33 1 0 0.844440 12.606684 3.517230 34 1 0 0.922084 7.982247 5.321110 35 1 0 -2.207820 8.970829 4.138279 36 1 0 -2.743209 7.005248 8.934131 37 1 0 -1.027496 6.784423 10.475259 38 1 0 0.628454 5.772160 11.981181 39 1 0 3.192559 4.970442 8.627350 40 1 0 1.512900 5.967176 7.114058 41 1 0 1.952802 8.684039 2.394468 42 1 0 0.432522 10.852793 -0.970795 43 1 0 -1.588975 11.502859 0.395260 44 1 0 -0.928867 11.082238 4.836467 45 1 0 -0.243760 10.104475 6.143916 46 1 0 -0.480458 6.499499 3.616485 47 1 0 -2.253799 6.508261 3.627326 48 1 0 -1.373876 7.424009 2.396782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912584 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649889 4.233976 4.798171 0.000000 5 N 5.478313 3.878235 5.597862 2.844132 0.000000 6 N 5.966897 5.181424 6.203060 3.087248 1.352381 7 N 7.662270 5.333609 5.655862 4.496114 2.188510 8 N 2.551514 5.245233 7.419558 2.769262 4.371007 9 N 9.342701 12.664024 13.174807 9.013438 10.137389 10 C 7.245771 5.847608 6.185634 4.064750 2.084073 11 C 6.630782 4.027312 5.250095 3.809344 1.344015 12 C 4.116612 2.997536 5.824505 2.421399 1.448513 13 C 4.044720 2.870361 4.881634 1.406520 2.498769 14 C 2.846716 2.994304 5.875191 2.438406 3.848747 15 C 3.698713 3.805800 5.595821 2.957747 5.055969 16 C 1.735132 4.216573 7.166719 2.940513 4.274551 17 C 1.718676 6.329072 9.533680 4.990691 5.948551 18 C 2.540309 6.336587 8.793459 4.088605 5.349911 19 C 8.188290 11.553499 12.277539 7.984610 9.145328 20 C 3.985198 7.619493 9.496115 4.762896 6.048667 21 C 4.700394 8.699369 10.845629 6.079199 7.033744 22 C 6.072948 9.922680 11.644786 6.964001 7.935988 23 C 6.758911 10.192089 11.232516 6.768064 7.978612 24 C 6.291654 9.293179 9.936087 5.616490 7.124773 25 C 4.977406 7.977673 8.996448 4.482303 6.110493 26 C 5.272012 2.370511 3.620362 2.359419 3.015915 27 C 6.427140 3.618994 2.345918 2.652814 3.658460 28 C 7.589508 4.071030 1.345600 4.035726 4.671491 29 C 7.833572 3.614200 2.349417 4.946731 5.143868 30 C 6.920606 2.343969 3.605361 4.795837 4.706537 31 C 5.607233 1.357382 4.059424 3.682316 3.678116 32 H 8.031436 6.921870 6.834322 4.789869 3.126075 33 H 6.815781 3.428452 5.047715 4.298614 2.133718 34 H 4.126714 4.773931 5.744285 0.976756 3.226575 35 H 2.845944 2.276814 6.219219 3.354607 4.119406 36 H 2.454164 7.241794 10.612194 6.053619 6.876688 37 H 4.424177 8.704492 11.368464 6.578830 7.285051 38 H 6.770031 10.780644 12.690427 7.983530 8.781552 39 H 7.115365 9.736214 9.779971 5.803467 7.450231 40 H 4.918848 7.365184 7.991793 3.636831 5.617976 41 H 6.570410 4.507546 2.585150 2.259023 3.775763 42 H 8.865247 4.503370 2.589682 5.989544 6.111283 43 H 7.355772 2.554362 4.505760 5.762298 5.433480 44 H 4.185619 2.295047 6.138840 3.358725 2.074192 45 H 3.534310 3.822510 6.767261 2.725054 2.042799 46 H 4.195673 4.643425 5.469962 2.619012 5.176610 47 H 3.435536 4.390288 6.570781 3.937688 5.960500 48 H 4.593140 3.474844 4.882225 3.363340 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436827 6.424564 0.000000 9 N 9.142736 11.225007 7.628816 0.000000 10 C 1.317460 1.358414 5.728662 9.908258 0.000000 11 C 2.200894 1.318890 5.661482 11.305733 2.087221 12 C 2.438190 3.602626 3.365142 10.020846 3.475684 13 C 3.302983 4.416519 2.969022 10.004193 4.296501 14 C 4.613320 5.899412 2.476916 10.046564 5.731515 15 C 5.742057 6.935321 3.180469 10.373874 6.785910 16 C 4.721747 6.437766 1.300355 8.885931 5.991412 17 C 6.056088 8.061168 2.302756 7.749727 7.368516 18 C 5.252269 7.373502 1.381613 6.857545 6.554328 19 C 8.217043 10.357906 6.488714 1.157267 9.068158 20 C 5.625568 7.859905 2.467325 5.383988 6.844071 21 C 6.528452 8.775510 3.729647 4.825813 7.701816 22 C 7.243621 9.488767 4.874540 3.504942 8.308122 23 C 7.164738 9.371603 5.086821 2.591442 8.136741 24 C 6.349357 8.516920 4.253990 3.506254 7.325040 25 C 5.527332 7.722204 2.875683 4.827684 6.637739 26 C 4.031312 4.377943 4.429005 11.343444 4.664795 27 C 4.406039 4.487613 5.191671 11.523258 4.790815 28 C 5.488861 5.064293 6.537642 12.839362 5.638470 29 C 6.178744 5.521604 7.207367 13.921168 6.310855 30 C 5.918393 5.428855 6.683419 13.782417 6.215431 31 C 4.911760 4.875572 5.357621 12.558063 5.440459 32 H 2.098082 2.150770 6.349085 9.607406 1.080977 33 H 3.229779 2.145388 6.157786 12.253298 3.146328 34 H 3.235893 5.018501 1.929503 8.155142 4.373625 35 H 5.091608 6.135384 3.316868 10.938080 6.148665 36 H 6.929938 8.955645 3.345055 7.701090 8.226930 37 H 6.898010 9.097792 4.065624 5.629533 8.095582 38 H 8.071049 10.295217 5.830992 3.486235 9.102860 39 H 6.606574 8.662640 4.894173 3.488736 7.462197 40 H 5.122380 7.213224 2.531142 5.640912 6.211097 41 H 4.199278 4.553883 4.943583 10.726031 4.595085 42 H 7.124699 6.246282 8.280079 14.923851 7.134933 43 H 6.711391 6.097366 7.438470 14.688000 6.981576 44 H 3.264293 3.957656 4.076525 10.949355 4.120787 45 H 2.522149 4.181760 2.755646 9.193633 3.747492 46 H 5.637456 6.960714 3.005663 9.656574 6.664918 47 H 6.639161 7.924159 3.473291 10.550649 7.744958 48 H 6.092313 6.951988 4.187276 11.338641 6.995585 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387870 1.551793 0.000000 14 C 4.799266 2.544999 1.563319 0.000000 15 C 5.895751 3.918993 2.562195 1.535135 0.000000 16 C 5.460963 2.976555 2.526617 1.506870 2.481707 17 C 7.237150 4.808344 4.825876 3.916767 4.665668 18 C 6.682251 4.390944 4.276524 3.673135 4.351129 19 C 10.351959 8.950629 8.926305 8.920860 9.277144 20 C 7.385811 5.362763 5.287021 4.937536 5.489063 21 C 8.363985 6.396525 6.524310 6.143583 6.775139 22 C 9.235670 7.470959 7.588832 7.340803 7.892275 23 C 9.235519 7.660092 7.623389 7.539370 7.942112 24 C 8.358957 6.822895 6.598890 6.600130 6.884932 25 C 7.391488 5.631185 5.347276 5.240379 5.574307 26 C 3.311989 2.515357 1.525467 2.537236 2.998611 27 C 3.731030 3.582971 2.536060 3.621109 3.663298 28 C 4.390870 4.718160 3.805955 4.763975 4.653399 29 C 4.696740 5.075497 4.348072 5.118546 5.093798 30 C 4.365323 4.385768 3.844213 4.417135 4.636449 31 C 3.675485 3.103687 2.557340 3.122550 3.616544 32 H 3.130745 4.462273 5.222126 6.634951 7.636023 33 H 1.080389 2.862038 3.592695 4.875947 5.919932 34 H 4.384471 2.659778 1.930755 2.487756 3.083536 35 H 4.915120 2.739744 2.164000 1.091829 2.153637 36 H 8.160462 5.769438 5.885353 4.952581 5.662286 37 H 8.605915 6.548350 6.812584 6.305917 7.047809 38 H 10.068554 8.329332 8.548119 8.269993 8.869701 39 H 8.607515 7.279431 6.940904 7.076522 7.227902 40 H 6.849195 5.148872 4.635169 4.618615 4.803423 41 H 4.020797 3.828563 2.732591 3.865132 3.816867 42 H 5.526915 6.122383 5.430866 6.168568 6.056905 43 H 5.009394 5.062147 4.689651 5.088549 5.347408 44 H 2.724525 1.089772 2.184636 2.815754 4.227363 45 H 3.298829 1.089333 2.176866 2.736184 4.181809 46 H 6.072189 4.220912 2.782428 2.168839 1.091215 47 H 6.848086 4.711702 3.512104 2.171721 1.091911 48 H 5.883358 4.244959 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738001 6.606032 5.700284 0.000000 20 C 3.598215 2.533295 1.473643 4.226722 0.000000 21 C 4.717858 3.027465 2.501068 3.716758 1.398980 22 C 5.973232 4.402502 3.771874 2.452089 2.418959 23 C 6.320294 5.196798 4.266118 1.434176 2.792547 24 C 5.541839 4.933547 3.763097 2.452553 2.418761 25 C 4.160343 3.753868 2.487028 3.717967 1.398167 26 C 3.869714 6.254570 5.763591 10.293904 6.770145 27 C 4.878027 7.244876 6.564946 10.538135 7.382438 28 C 6.127616 8.532005 7.913566 11.874377 8.759855 29 C 6.575957 8.988991 8.555619 12.916947 9.552386 30 C 5.869605 8.217451 7.963346 12.727862 9.094801 31 C 4.530670 6.859859 6.611975 11.483305 7.765744 32 H 6.776093 7.968557 7.066412 8.861453 7.144867 33 H 5.741005 7.650149 7.229977 11.269684 8.082862 34 H 2.448333 4.198265 3.183704 7.098950 3.787536 35 H 2.120210 4.266231 4.331742 9.798996 5.703156 36 H 3.489827 1.079255 2.204843 6.597066 2.932503 37 H 4.820728 2.742294 2.723914 4.581860 2.158092 38 H 6.859415 5.066817 4.644552 2.672309 3.401577 39 H 6.183862 5.870719 4.631889 2.673247 3.401376 40 H 3.783053 4.021833 2.686337 4.590884 2.147741 41 H 4.900823 7.148286 6.294728 9.783821 6.925958 42 H 7.639238 10.054331 9.631249 13.935240 10.622323 43 H 6.509878 8.772607 8.658955 13.615413 9.865339 44 H 3.390302 5.162747 5.012903 9.863252 6.125614 45 H 2.567127 3.953380 3.546066 8.109833 4.479595 46 H 2.769492 4.793370 4.199225 8.596815 5.102548 47 H 2.685398 4.465292 4.391476 9.444779 5.586418 48 H 3.436862 5.699109 5.407448 10.257598 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384513 0.000000 26 C 8.034590 9.074338 9.030409 7.929642 6.722207 27 C 8.706895 9.614734 9.372730 8.158687 7.075362 28 C 10.087017 10.996325 10.732072 9.497212 8.436757 29 C 10.841932 11.850207 11.712324 10.532931 9.391967 30 C 10.317985 11.425034 11.449086 10.364595 9.136131 31 C 8.964096 10.093775 10.177027 9.143602 7.884636 32 H 7.911611 8.349585 8.073712 7.316647 6.821372 33 H 9.087899 10.044823 10.102628 9.209441 8.161469 34 H 5.111314 6.001085 5.843995 4.730855 3.544415 35 H 6.797343 8.065861 8.394498 7.543133 6.170685 36 H 2.929078 4.246129 5.260296 5.270799 4.274877 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388492 2.140879 1.082823 41 H 8.269337 9.062931 8.689299 7.422399 6.439965 42 H 11.918744 12.916335 12.750169 11.550405 10.430819 43 H 11.041097 12.200240 12.307985 11.270274 10.009338 44 H 7.080196 8.232707 8.543714 7.774622 6.545603 45 H 5.410991 6.505198 6.800874 6.088300 4.905827 46 H 6.455741 7.444879 7.324849 6.171317 4.940039 47 H 6.781054 7.939132 8.094348 7.132267 5.818768 48 H 7.837386 8.942170 8.944693 7.837443 6.554452 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822693 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.634997 5.624302 6.446025 7.207839 7.217150 33 H 3.157125 3.669688 4.074457 4.071741 3.605416 34 H 3.200747 3.616814 4.999344 5.880457 5.636594 35 H 2.761570 4.036352 4.988118 5.044745 4.092801 36 H 7.308931 8.320413 9.602252 10.029061 9.213589 37 H 8.333474 9.146116 10.511838 11.152717 10.504660 38 H 10.049746 10.635811 12.019102 12.842910 12.371273 39 H 8.154159 8.199435 9.485701 10.614124 10.587061 40 H 5.908133 6.144793 7.484284 8.489308 8.325911 41 H 2.145500 1.081274 2.144128 3.400245 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983701 4.915474 4.970133 4.035680 45 H 3.460784 4.488899 5.708140 6.128153 5.421874 46 H 3.319675 3.649500 4.729402 5.435587 5.219412 47 H 4.008632 4.724914 5.635378 5.959183 5.407620 48 H 2.672431 3.194761 3.928534 4.238831 3.853485 31 32 33 34 35 31 C 0.000000 32 H 6.478638 0.000000 33 H 3.111002 4.160715 0.000000 34 H 4.435243 5.004064 4.964416 0.000000 35 H 2.826503 7.126601 4.787634 3.488937 0.000000 36 H 7.858763 8.777851 8.578469 5.238590 5.210599 37 H 9.129071 8.372491 9.263749 5.639228 6.806677 38 H 11.024689 9.101845 10.880985 7.023336 8.932359 39 H 9.441628 7.364170 9.483627 5.015701 8.082014 40 H 7.132794 6.461985 7.580705 2.761203 5.632136 41 H 3.363317 5.285645 4.228026 3.181215 4.520387 42 H 3.383823 7.987978 4.836132 6.933092 6.051101 43 H 2.132349 8.003802 4.109335 6.554702 4.561177 44 H 2.796550 5.157873 2.684947 3.642916 2.565392 45 H 4.097464 4.597673 3.787441 2.557352 3.027419 46 H 4.243303 7.408105 6.250034 2.659213 3.059987 47 H 4.430737 8.591753 6.841197 3.889444 2.515438 48 H 3.071879 7.889215 5.747734 3.759622 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.316789 0.000000 38 H 4.708835 2.456552 0.000000 39 H 6.282348 4.951178 4.297159 0.000000 40 H 4.743914 4.291756 4.950673 2.470786 0.000000 41 H 8.224236 8.819859 10.106335 7.360477 5.463460 42 H 11.090375 12.235008 13.914197 11.590696 9.507960 43 H 9.719727 11.143845 13.114552 11.545685 9.241627 44 H 6.058427 7.090622 9.037096 8.289210 6.108478 45 H 4.861868 5.513395 7.321433 6.658380 4.598290 46 H 5.801136 6.886451 8.469170 6.398268 4.060771 47 H 5.352448 6.962347 8.867701 7.551685 5.161211 48 H 6.692337 8.111156 9.929685 8.105079 5.719138 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524904 0.000000 44 H 4.474230 5.969113 4.509655 0.000000 45 H 4.571748 7.185850 6.067300 1.770541 0.000000 46 H 3.490888 6.389666 6.052992 4.763499 4.409057 47 H 4.893817 6.872699 5.986172 4.913119 4.827654 48 H 3.557311 5.134218 4.548557 4.419585 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772171 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301523 0.0724436 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754209196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000017 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3505 3335. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 756. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000000375 -0.000000052 2 9 0.000000391 0.000000808 0.000000538 3 9 -0.000000210 0.000000619 0.000000216 4 8 -0.000000172 0.000000142 -0.000000171 5 7 0.000000899 -0.000000434 0.000000411 6 7 0.000000081 -0.000000445 0.000000071 7 7 0.000000507 -0.000000385 0.000000725 8 7 0.000000075 -0.000000166 0.000000128 9 7 -0.000000477 -0.000001653 -0.000000813 10 6 0.000000774 -0.000000252 0.000000415 11 6 0.000000639 0.000000503 0.000000590 12 6 0.000000059 0.000000468 0.000000443 13 6 0.000000265 -0.000000205 0.000000027 14 6 -0.000000237 0.000000488 -0.000000159 15 6 -0.000000161 0.000000500 -0.000000285 16 6 -0.000000240 0.000000374 -0.000000068 17 6 0.000000047 -0.000000092 -0.000000138 18 6 -0.000000203 -0.000000106 -0.000000303 19 6 -0.000000275 -0.000001497 -0.000000547 20 6 -0.000000135 -0.000000545 -0.000000383 21 6 -0.000000210 -0.000000779 -0.000000342 22 6 -0.000000535 -0.000000928 -0.000000384 23 6 -0.000000326 -0.000001106 -0.000000802 24 6 -0.000000143 -0.000000988 -0.000000510 25 6 -0.000000674 -0.000000340 -0.000000449 26 6 0.000000049 0.000000506 0.000000234 27 6 -0.000000116 0.000000530 0.000000190 28 6 0.000000385 0.000000582 -0.000000118 29 6 0.000000110 0.000000830 0.000000479 30 6 0.000000123 0.000001016 0.000000443 31 6 0.000000088 0.000000762 0.000000435 32 1 0.000000573 -0.000000792 0.000000428 33 1 0.000000551 0.000000112 0.000000720 34 1 -0.000000122 -0.000000053 0.000000023 35 1 0.000000070 0.000000685 0.000000183 36 1 -0.000000178 -0.000000019 -0.000000242 37 1 -0.000000113 -0.000000705 -0.000000295 38 1 -0.000000220 -0.000001224 -0.000000469 39 1 -0.000000467 -0.000000919 -0.000000663 40 1 -0.000000343 -0.000000427 -0.000000448 41 1 -0.000000050 0.000000185 -0.000000054 42 1 0.000000180 0.000001067 0.000000334 43 1 0.000000397 0.000001165 0.000000521 44 1 0.000000366 0.000000334 0.000000438 45 1 0.000000318 -0.000000067 0.000000284 46 1 -0.000000448 0.000000443 -0.000000317 47 1 -0.000000462 0.000000753 -0.000000214 48 1 -0.000000334 0.000000880 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001653 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000129 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= -5.87D-11 DEPred=-3.75D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 9.59D-05 DXMaxT set to 9.23D-02 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00093 0.00253 0.00307 0.00365 0.00802 Eigenvalues --- 0.00965 0.01113 0.01271 0.01524 0.01655 Eigenvalues --- 0.01812 0.01881 0.02039 0.02116 0.02125 Eigenvalues --- 0.02176 0.02184 0.02212 0.02216 0.02224 Eigenvalues --- 0.02235 0.02237 0.02245 0.02259 0.02264 Eigenvalues --- 0.02276 0.02297 0.02301 0.02327 0.02332 Eigenvalues --- 0.02439 0.02509 0.02536 0.03216 0.04374 Eigenvalues --- 0.04645 0.04959 0.05155 0.05494 0.05587 Eigenvalues --- 0.05651 0.05945 0.06575 0.06696 0.06977 Eigenvalues --- 0.07538 0.08496 0.08599 0.09612 0.12642 Eigenvalues --- 0.15524 0.15747 0.15897 0.15966 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16038 0.16090 0.16360 0.17138 0.17376 Eigenvalues --- 0.18977 0.19340 0.20694 0.21859 0.22048 Eigenvalues --- 0.22399 0.22964 0.23363 0.23500 0.23729 Eigenvalues --- 0.24108 0.24465 0.24636 0.24859 0.24999 Eigenvalues --- 0.25005 0.25209 0.25693 0.25865 0.26322 Eigenvalues --- 0.27763 0.29098 0.29634 0.30360 0.30887 Eigenvalues --- 0.32404 0.32963 0.33989 0.34600 0.34694 Eigenvalues --- 0.34725 0.34936 0.35069 0.35118 0.35484 Eigenvalues --- 0.35537 0.35570 0.35589 0.35619 0.35644 Eigenvalues --- 0.35775 0.35964 0.36060 0.36261 0.36427 Eigenvalues --- 0.38693 0.40406 0.40828 0.42328 0.42788 Eigenvalues --- 0.43418 0.43721 0.45748 0.46096 0.46781 Eigenvalues --- 0.46995 0.47267 0.47289 0.47566 0.48226 Eigenvalues --- 0.48268 0.48676 0.50323 0.51320 0.52542 Eigenvalues --- 0.52746 0.53195 0.53995 0.55864 0.59955 Eigenvalues --- 0.64861 0.66867 1.30549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.51618395D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.00209 1.00209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 -0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 -0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 -0.00000 0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 0.00000 2.04164 R18 2.93246 0.00000 -0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 0.00000 -0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 0.00000 0.00000 2.88272 R23 2.90098 0.00000 -0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00030 D98 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D99 3.13811 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D102 0.01442 0.00000 -0.00000 -0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D104 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 -0.00000 0.00000 -0.01244 D106 3.12601 0.00000 -0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.625236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977009 7.926774 6.671602 2 9 0 -1.995469 10.816294 2.821814 3 9 0 2.361793 9.384836 -0.060038 4 8 0 1.085299 8.420442 4.463558 5 7 0 1.126576 11.194119 5.091343 6 7 0 2.136247 10.915695 5.946899 7 7 0 2.712293 12.610448 4.572603 8 7 0 -0.491015 7.381820 6.489712 9 7 0 3.766932 4.254400 11.993162 10 6 0 3.059184 11.788212 5.596753 11 6 0 1.491607 12.203751 4.282781 12 6 0 -0.102516 10.427937 5.113353 13 6 0 -0.055455 9.191603 4.176696 14 6 0 -1.349965 8.337168 4.372017 15 6 0 -1.364794 7.114926 3.443284 16 6 0 -1.476352 7.878742 5.801887 17 6 0 -2.193030 7.230527 8.033390 18 6 0 -0.873614 7.014397 7.765436 19 6 0 2.984403 4.723145 11.280988 20 6 0 0.121736 6.432063 8.682926 21 6 0 -0.114312 6.373265 10.060594 22 6 0 0.817878 5.811684 10.914939 23 6 0 2.013766 5.303419 10.398941 24 6 0 2.264813 5.364306 9.025745 25 6 0 1.323501 5.925057 8.179360 26 6 0 0.066501 9.650691 2.727070 27 6 0 1.175798 9.299308 1.962196 28 6 0 1.278331 9.739981 0.654540 29 6 0 0.313170 10.529153 0.055919 30 6 0 -0.798738 10.887121 0.807612 31 6 0 -0.898468 10.445636 2.113514 32 1 0 4.014109 11.838673 6.100820 33 1 0 0.844435 12.606692 3.517244 34 1 0 0.922082 7.982239 5.321108 35 1 0 -2.207822 8.970841 4.138289 36 1 0 -2.743219 7.005220 8.934122 37 1 0 -1.027535 6.784353 10.475251 38 1 0 0.628420 5.772104 11.981176 39 1 0 3.192597 4.970527 8.627366 40 1 0 1.512933 5.967246 7.114071 41 1 0 1.952794 8.684025 2.394465 42 1 0 0.432524 10.852794 -0.970791 43 1 0 -1.588966 11.502872 0.395266 44 1 0 -0.928855 11.082236 4.836480 45 1 0 -0.243741 10.104467 6.143920 46 1 0 -0.480481 6.499502 3.616472 47 1 0 -2.253822 6.508275 3.627327 48 1 0 -1.373903 7.424024 2.396780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912597 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649894 4.233977 4.798168 0.000000 5 N 5.478336 3.878232 5.597856 2.844135 0.000000 6 N 5.966928 5.181421 6.203039 3.087245 1.352380 7 N 7.662294 5.333598 5.655862 4.496126 2.188510 8 N 2.551514 5.245233 7.419556 2.769260 4.371003 9 N 9.342702 12.664018 13.174803 9.013435 10.137371 10 C 7.245801 5.847601 6.185617 4.064755 2.084073 11 C 6.630801 4.027303 5.250103 3.809356 1.344015 12 C 4.116632 2.997539 5.824504 2.421399 1.448512 13 C 4.044728 2.870363 4.881633 1.406520 2.498770 14 C 2.846715 2.994306 5.875191 2.438406 3.848748 15 C 3.698699 3.805798 5.595820 2.957750 5.055971 16 C 1.735132 4.216578 7.166718 2.940513 4.274557 17 C 1.718676 6.329082 9.533678 4.990694 5.948570 18 C 2.540310 6.336590 8.793457 4.088606 5.349917 19 C 8.188291 11.553493 12.277535 7.984607 9.145312 20 C 3.985198 7.619493 9.496112 4.762895 6.048666 21 C 4.700393 8.699379 10.845637 6.079212 7.033769 22 C 6.072946 9.922687 11.644793 6.964011 7.936005 23 C 6.758911 10.192086 11.232512 6.768061 7.978600 24 C 6.291655 9.293166 9.936072 5.616473 7.124733 25 C 4.977408 7.977660 8.996433 4.482284 6.110454 26 C 5.272018 2.370512 3.620362 2.359418 3.015911 27 C 6.427143 3.618994 2.345918 2.652811 3.658455 28 C 7.589511 4.071031 1.345600 4.035723 4.671485 29 C 7.833576 3.614200 2.349417 4.946729 5.143861 30 C 6.920614 2.343969 3.605361 4.795835 4.706531 31 C 5.607242 1.357382 4.059424 3.682316 3.678111 32 H 8.031468 6.921862 6.834298 4.789871 3.126075 33 H 6.815793 3.428440 5.047739 4.298629 2.133718 34 H 4.126720 4.773933 5.744282 0.976756 3.226575 35 H 2.845944 2.276817 6.219222 3.354607 4.119404 36 H 2.454163 7.241804 10.612193 6.053623 6.876710 37 H 4.424175 8.704513 11.368481 6.578853 7.285101 38 H 6.770029 10.780657 12.690439 7.983546 8.781584 39 H 7.115367 9.736193 9.779946 5.803440 7.450168 40 H 4.918852 7.365162 7.991766 3.636792 5.617909 41 H 6.570410 4.507547 2.585150 2.259019 3.775760 42 H 8.865252 4.503370 2.589681 5.989541 6.111275 43 H 7.355782 2.554362 4.505760 5.762297 5.433473 44 H 4.185636 2.295053 6.138844 3.358725 2.074191 45 H 3.534338 3.822517 6.767257 2.725052 2.042799 46 H 4.195662 4.643421 5.469954 2.619013 5.176611 47 H 3.435514 4.390288 6.570781 3.937689 5.960501 48 H 4.593127 3.474837 4.882229 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436827 6.424565 0.000000 9 N 9.142718 11.224995 7.628816 0.000000 10 C 1.317460 1.358414 5.728664 9.908244 0.000000 11 C 2.200894 1.318890 5.661480 11.305718 2.087221 12 C 2.438190 3.602626 3.365134 10.020827 3.475684 13 C 3.302979 4.416523 2.969018 10.004187 4.296501 14 C 4.613322 5.899415 2.476917 10.046566 5.731517 15 C 5.742057 6.935326 3.180479 10.373893 6.785913 16 C 4.721757 6.437774 1.300355 8.885931 5.991422 17 C 6.056116 8.061190 2.302756 7.749728 7.368544 18 C 5.252282 7.373513 1.381613 6.857545 6.554342 19 C 8.217028 10.357896 6.488714 1.157267 9.068147 20 C 5.625572 7.859910 2.467325 5.383989 6.844078 21 C 6.528490 8.775546 3.729650 4.825813 7.701858 22 C 7.243649 9.488795 4.874542 3.504942 8.308156 23 C 7.164728 9.371597 5.086822 2.591442 8.136735 24 C 6.349310 8.516882 4.253988 3.506254 7.324997 25 C 5.527288 7.722169 2.875680 4.827685 6.637699 26 C 4.031301 4.377941 4.429003 11.343439 4.664787 27 C 4.406022 4.487615 5.191669 11.523253 4.790803 28 C 5.488842 5.064291 6.537640 12.839357 5.638454 29 C 6.178727 5.521595 7.207365 13.921163 6.310837 30 C 5.918380 5.428843 6.683418 13.782411 6.215416 31 C 4.911751 4.875564 5.357620 12.558058 5.440448 32 H 2.098082 2.150770 6.349089 9.607393 1.080977 33 H 3.229779 2.145388 6.157782 12.253284 3.146328 34 H 3.235889 5.018509 1.929503 8.155138 4.373628 35 H 5.091608 6.135381 3.316867 10.938078 6.148663 36 H 6.929972 8.955671 3.345055 7.701092 8.226964 37 H 6.898077 9.097854 4.065630 5.629532 8.095655 38 H 8.071095 10.295263 5.830995 3.486234 9.102914 39 H 6.606497 8.662574 4.894170 3.488737 7.462121 40 H 5.122300 7.213158 2.531136 5.640912 6.211022 41 H 4.199261 4.553890 4.943580 10.726027 4.595076 42 H 7.124681 6.246272 8.280078 14.923846 7.134914 43 H 6.711380 6.097351 7.438470 14.687995 6.981560 44 H 3.264294 3.957653 4.076513 10.949332 4.120786 45 H 2.522152 4.181759 2.755636 9.193608 3.747493 46 H 5.637457 6.960721 3.005678 9.656601 6.664923 47 H 6.639163 7.924163 3.473301 10.550670 7.744961 48 H 6.092312 6.951991 4.187285 11.338662 6.995586 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387875 1.551793 0.000000 14 C 4.799267 2.545000 1.563319 0.000000 15 C 5.895755 3.918994 2.562196 1.535135 0.000000 16 C 5.460968 2.976558 2.526618 1.506870 2.481707 17 C 7.237166 4.808356 4.825881 3.916767 4.665663 18 C 6.682257 4.390944 4.276524 3.673136 4.351134 19 C 10.351946 8.950611 8.926299 8.920862 9.277162 20 C 7.385811 5.362756 5.287018 4.937537 5.489073 21 C 8.364011 6.396538 6.524320 6.143587 6.775143 22 C 9.235689 7.470965 7.588839 7.340807 7.892283 23 C 9.235510 7.660077 7.623384 7.539372 7.942128 24 C 8.358921 6.822860 6.598872 6.600130 6.884954 25 C 7.391454 5.631150 5.347257 5.240378 5.574328 26 C 3.311991 2.515357 1.525467 2.537236 2.998611 27 C 3.731038 3.582971 2.536059 3.621109 3.663298 28 C 4.390875 4.718160 3.805954 4.763975 4.653398 29 C 4.696739 5.075498 4.348072 5.118547 5.093795 30 C 4.365317 4.385770 3.844214 4.417136 4.636446 31 C 3.675480 3.103689 2.557341 3.122551 3.616542 32 H 3.130745 4.462272 5.222125 6.634953 7.636025 33 H 1.080389 2.862037 3.592703 4.875948 5.919937 34 H 4.384478 2.659774 1.930755 2.487759 3.083546 35 H 4.915116 2.739743 2.164000 1.091829 2.153637 36 H 8.160481 5.769452 5.885359 4.952580 5.662279 37 H 8.605965 6.548383 6.812605 6.305923 7.047808 38 H 10.068588 8.329348 8.548132 8.269998 8.869706 39 H 8.607457 7.279380 6.940878 7.076520 7.227930 40 H 6.849135 5.148816 4.635136 4.618612 4.803453 41 H 4.020809 3.828561 2.732590 3.865131 3.816867 42 H 5.526913 6.122384 5.430866 6.168569 6.056902 43 H 5.009385 5.062150 4.689652 5.088551 5.347404 44 H 2.724521 1.089771 2.184636 2.815752 4.227361 45 H 3.298828 1.089333 2.176866 2.736188 4.181812 46 H 6.072195 4.220913 2.782427 2.168840 1.091215 47 H 6.848089 4.711703 3.512104 2.171721 1.091911 48 H 5.883361 4.244959 2.833856 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606033 5.700284 0.000000 20 C 3.598215 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501068 3.716758 1.398980 22 C 5.973234 4.402500 3.771874 2.452088 2.418959 23 C 6.320294 5.196798 4.266118 1.434176 2.792548 24 C 5.541838 4.933549 3.763098 2.452553 2.418761 25 C 4.160341 3.753870 2.487028 3.717967 1.398167 26 C 3.869715 6.254574 5.763592 10.293899 6.770143 27 C 4.878026 7.244877 6.564945 10.538131 7.382436 28 C 6.127616 8.532006 7.913565 11.874372 8.759853 29 C 6.575958 8.988994 8.555619 12.916942 9.552385 30 C 5.869607 8.217456 7.963348 12.727857 9.094800 31 C 4.530672 6.859864 6.611977 11.483299 7.765743 32 H 6.776104 7.968589 7.066430 8.861443 7.144878 33 H 5.741007 7.650157 7.229979 11.269671 8.082859 34 H 2.448335 4.198269 3.183706 7.098946 3.787535 35 H 2.120209 4.266230 4.331741 9.798993 5.703154 36 H 3.489827 1.079255 2.204843 6.597068 2.932504 37 H 4.820732 2.742287 2.723915 4.581859 2.158092 38 H 6.859417 5.066813 4.644552 2.672309 3.401577 39 H 6.183860 5.870722 4.631890 2.673248 3.401376 40 H 3.783050 4.021838 2.686337 4.590883 2.147741 41 H 4.900821 7.148285 6.294725 9.783817 6.925955 42 H 7.639239 10.054333 9.631249 13.935235 10.622321 43 H 6.509881 8.772614 8.658957 13.615408 9.865339 44 H 3.390301 5.162754 5.012898 9.863230 6.125602 45 H 2.567133 3.953398 3.546067 8.109809 4.479585 46 H 2.769494 4.793368 4.199234 8.596840 5.102565 47 H 2.685396 4.465281 4.391478 9.444798 5.586427 48 H 3.436861 5.699103 5.407453 10.257618 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034599 9.074345 9.030405 7.929626 6.722192 27 C 8.706903 9.614740 9.372726 8.158672 7.075346 28 C 10.087026 10.996332 10.732069 9.497197 8.436742 29 C 10.841941 11.850213 11.712320 10.532917 9.391952 30 C 10.317994 11.425041 11.449082 10.364581 9.136117 31 C 8.964106 10.093782 10.177023 9.143588 7.884622 32 H 7.911660 8.349625 8.073708 7.316601 6.821331 33 H 9.087917 10.044836 10.102618 9.209409 8.161438 34 H 5.111325 6.001093 5.843992 4.730839 3.544396 35 H 6.797344 8.065861 8.394496 7.543129 6.170681 36 H 2.929071 4.246125 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269345 9.062938 8.689295 7.422382 6.439947 42 H 11.918753 12.916341 12.750165 11.550390 10.430805 43 H 11.041107 12.200247 12.307981 11.270260 10.009326 44 H 7.080202 8.232707 8.543695 7.774585 6.545567 45 H 5.411004 6.505201 6.800853 6.088258 4.905786 46 H 6.455751 7.444894 7.324873 6.171349 4.940069 47 H 6.781052 7.939135 8.094365 7.132296 5.818796 48 H 7.837392 8.942179 8.944710 7.837465 6.554473 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441663 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.634986 5.624286 6.446003 7.207817 7.217132 33 H 3.157135 3.669709 4.074478 4.071754 3.605419 34 H 3.200747 3.616812 4.999343 5.880455 5.636594 35 H 2.761572 4.036355 4.988121 5.044748 4.092805 36 H 7.308935 8.320414 9.602253 10.029063 9.213594 37 H 8.333493 9.146135 10.511856 11.152735 10.504679 38 H 10.049759 10.635824 12.019115 12.842922 12.371285 39 H 8.154134 8.199410 9.485677 10.614100 10.587038 40 H 5.908105 6.144763 7.484257 8.489283 8.325888 41 H 2.145500 1.081274 2.144128 3.400245 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736725 3.983704 4.915479 4.970139 4.035687 45 H 3.460784 4.488896 5.708139 6.128154 5.421877 46 H 3.319670 3.649493 4.729394 5.435578 5.219404 47 H 4.008633 4.724915 5.635379 5.959183 5.407620 48 H 2.672433 3.194765 3.928537 4.238829 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478625 0.000000 33 H 3.111002 4.160716 0.000000 34 H 4.435243 5.004065 4.964425 0.000000 35 H 2.826507 7.126600 4.787628 3.488939 0.000000 36 H 7.858770 8.777891 8.578480 5.238594 5.210598 37 H 9.129091 8.372573 9.263788 5.639249 6.806680 38 H 11.024701 9.101909 10.881011 7.023350 8.932361 39 H 9.441605 7.364085 9.483577 5.015675 8.082008 40 H 7.132769 6.461905 7.580652 2.761162 5.632129 41 H 3.363317 5.285631 4.228050 3.181212 4.520389 42 H 3.383823 7.987953 4.836144 6.933091 6.051105 43 H 2.132349 8.003784 4.109331 6.554703 4.561182 44 H 2.796556 5.157873 2.684940 3.642912 2.565388 45 H 4.097467 4.597675 3.787437 2.557345 3.027422 46 H 4.243297 7.408109 6.250041 2.659224 3.059987 47 H 4.430737 8.591757 6.841199 3.889451 2.515439 48 H 3.071875 7.889215 5.747739 3.759633 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708828 2.456551 0.000000 39 H 6.282355 4.951177 4.297159 0.000000 40 H 4.743923 4.291756 4.950672 2.470786 0.000000 41 H 8.224235 8.819876 10.106348 7.360450 5.463427 42 H 11.090378 12.235026 13.914210 11.590672 9.507936 43 H 9.719734 11.143865 13.114565 11.545663 9.241605 44 H 6.058436 7.090647 9.037107 8.289160 6.108426 45 H 4.861888 5.513431 7.321448 6.658323 4.598227 46 H 5.801132 6.886455 8.469182 6.398306 4.060812 47 H 5.352433 6.962332 8.867698 7.551724 5.161254 48 H 6.692329 8.111155 9.929692 8.105107 5.719165 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524904 0.000000 44 H 4.474232 5.969120 4.509663 0.000000 45 H 4.571743 7.185851 6.067305 1.770540 0.000000 46 H 3.490883 6.389657 6.052984 4.763497 4.409061 47 H 4.893818 6.872699 5.986172 4.913116 4.827657 48 H 3.557319 5.134216 4.548550 4.419583 4.743743 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772171 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754268646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000000 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2588. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1109 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2588. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2405 2202. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000124 0.000000438 -0.000000150 2 9 0.000000406 0.000000770 0.000000666 3 9 -0.000000086 0.000000589 0.000000119 4 8 -0.000000039 -0.000000094 0.000000065 5 7 0.000000887 -0.000000375 0.000000396 6 7 0.000000159 -0.000000114 0.000000181 7 7 0.000000745 -0.000000371 0.000000661 8 7 -0.000000202 -0.000000109 0.000000077 9 7 -0.000000485 -0.000001667 -0.000000821 10 6 0.000000730 -0.000000473 0.000000575 11 6 0.000000425 0.000000338 0.000000639 12 6 -0.000000088 0.000000067 0.000000353 13 6 0.000000166 0.000000160 -0.000000035 14 6 -0.000000130 0.000000421 0.000000053 15 6 -0.000000172 0.000000679 -0.000000210 16 6 -0.000000224 0.000000432 -0.000000196 17 6 -0.000000075 -0.000000130 -0.000000133 18 6 -0.000000110 -0.000000146 -0.000000195 19 6 -0.000000359 -0.000001430 -0.000000620 20 6 -0.000000119 -0.000000515 -0.000000413 21 6 -0.000000198 -0.000000711 -0.000000278 22 6 -0.000000284 -0.000000968 -0.000000409 23 6 -0.000000409 -0.000001077 -0.000000763 24 6 -0.000000279 -0.000001006 -0.000000482 25 6 -0.000000504 -0.000000532 -0.000000459 26 6 -0.000000266 0.000000515 0.000000198 27 6 -0.000000021 0.000000518 0.000000127 28 6 0.000000204 0.000000646 0.000000061 29 6 0.000000124 0.000000870 0.000000330 30 6 0.000000187 0.000000982 0.000000531 31 6 0.000000316 0.000000628 0.000000376 32 1 0.000000598 -0.000000708 0.000000417 33 1 0.000000576 0.000000154 0.000000614 34 1 -0.000000182 0.000000019 -0.000000077 35 1 0.000000020 0.000000721 0.000000098 36 1 -0.000000163 -0.000000045 -0.000000179 37 1 -0.000000100 -0.000000611 -0.000000256 38 1 -0.000000203 -0.000001131 -0.000000463 39 1 -0.000000509 -0.000001009 -0.000000684 40 1 -0.000000379 -0.000000507 -0.000000434 41 1 -0.000000087 0.000000256 -0.000000106 42 1 0.000000151 0.000001064 0.000000366 43 1 0.000000371 0.000001150 0.000000523 44 1 0.000000325 0.000000379 0.000000376 45 1 0.000000338 -0.000000048 0.000000214 46 1 -0.000000437 0.000000414 -0.000000318 47 1 -0.000000435 0.000000741 -0.000000240 48 1 -0.000000306 0.000000823 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001667 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000562 RMS 0.000000096 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= -1.64D-11 DEPred=-8.63D-11 R= 1.90D-01 Trust test= 1.90D-01 RLast= 8.06D-05 DXMaxT set to 9.23D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00293 0.00336 0.00383 0.00794 Eigenvalues --- 0.00957 0.01116 0.01313 0.01414 0.01640 Eigenvalues --- 0.01812 0.01884 0.02044 0.02115 0.02124 Eigenvalues --- 0.02175 0.02186 0.02212 0.02218 0.02223 Eigenvalues --- 0.02235 0.02237 0.02249 0.02256 0.02264 Eigenvalues --- 0.02276 0.02293 0.02301 0.02313 0.02319 Eigenvalues --- 0.02441 0.02509 0.02532 0.03188 0.04328 Eigenvalues --- 0.04636 0.04920 0.05147 0.05466 0.05530 Eigenvalues --- 0.05606 0.05962 0.06226 0.06645 0.06892 Eigenvalues --- 0.07252 0.08483 0.08510 0.09546 0.12636 Eigenvalues --- 0.15010 0.15558 0.15782 0.15943 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16038 0.16076 0.16145 0.16914 0.17353 Eigenvalues --- 0.18790 0.19292 0.20703 0.21734 0.22036 Eigenvalues --- 0.22415 0.22973 0.23210 0.23373 0.23723 Eigenvalues --- 0.24104 0.24404 0.24689 0.24811 0.24994 Eigenvalues --- 0.25000 0.25169 0.25595 0.25826 0.26315 Eigenvalues --- 0.27129 0.28999 0.29599 0.30244 0.30802 Eigenvalues --- 0.31763 0.33010 0.33983 0.34589 0.34658 Eigenvalues --- 0.34713 0.34925 0.35013 0.35077 0.35488 Eigenvalues --- 0.35535 0.35565 0.35593 0.35606 0.35621 Eigenvalues --- 0.35779 0.35942 0.36062 0.36264 0.36381 Eigenvalues --- 0.38177 0.40409 0.41081 0.42335 0.42707 Eigenvalues --- 0.43059 0.43483 0.45795 0.46087 0.46746 Eigenvalues --- 0.47034 0.47184 0.47287 0.47620 0.47957 Eigenvalues --- 0.48312 0.48657 0.49900 0.50878 0.52318 Eigenvalues --- 0.52591 0.53164 0.54009 0.55722 0.59808 Eigenvalues --- 0.64187 0.66758 1.30362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.74738069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87211 0.12789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 -0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 -0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 -0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 -0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 -0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88272 R23 2.90098 -0.00000 -0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 -0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 0.00000 -0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 -0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 -0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 -0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 -0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 -0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 -0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 -0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 -0.00000 0.00000 0.00000 2.15871 A42 1.92824 0.00000 -0.00000 0.00000 0.00000 1.92825 A43 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 0.00000 -0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 -0.00000 0.00000 0.00000 2.08625 A47 2.20663 0.00000 -0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 -0.00000 0.00000 0.00000 2.10768 A52 2.09779 -0.00000 -0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 0.00000 2.07758 A54 2.08974 0.00000 -0.00000 -0.00000 -0.00000 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0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.008389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977006 7.926774 6.671598 2 9 0 -1.995469 10.816292 2.821819 3 9 0 2.361781 9.384838 -0.060052 4 8 0 1.085301 8.420443 4.463555 5 7 0 1.126579 11.194115 5.091347 6 7 0 2.136238 10.915691 5.946917 7 7 0 2.712307 12.610437 4.572623 8 7 0 -0.491012 7.381822 6.489710 9 7 0 3.766932 4.254406 11.993168 10 6 0 3.059183 11.788204 5.596780 11 6 0 1.491623 12.203746 4.282788 12 6 0 -0.102517 10.427938 5.113345 13 6 0 -0.055453 9.191602 4.176691 14 6 0 -1.349963 8.337167 4.372013 15 6 0 -1.364792 7.114925 3.443281 16 6 0 -1.476349 7.878743 5.801884 17 6 0 -2.193028 7.230526 8.033386 18 6 0 -0.873612 7.014398 7.765434 19 6 0 2.984403 4.723150 11.280992 20 6 0 0.121738 6.432065 8.682926 21 6 0 -0.114311 6.373268 10.060594 22 6 0 0.817879 5.811689 10.914940 23 6 0 2.013767 5.303422 10.398943 24 6 0 2.264815 5.364308 9.025748 25 6 0 1.323503 5.925058 8.179361 26 6 0 0.066499 9.650689 2.727065 27 6 0 1.175793 9.299308 1.962186 28 6 0 1.278322 9.739982 0.654530 29 6 0 0.313158 10.529153 0.055914 30 6 0 -0.798747 10.887121 0.807612 31 6 0 -0.898472 10.445635 2.113513 32 1 0 4.014102 11.838663 6.100859 33 1 0 0.844461 12.606686 3.517242 34 1 0 0.922083 7.982245 5.321107 35 1 0 -2.207820 8.970841 4.138285 36 1 0 -2.743218 7.005217 8.934117 37 1 0 -1.027533 6.784358 10.475249 38 1 0 0.628420 5.772110 11.981177 39 1 0 3.192599 4.970527 8.627369 40 1 0 1.512936 5.967245 7.114072 41 1 0 1.952791 8.684025 2.394452 42 1 0 0.432508 10.852795 -0.970797 43 1 0 -1.588977 11.502873 0.395269 44 1 0 -0.928851 11.082241 4.836464 45 1 0 -0.243752 10.104471 6.143912 46 1 0 -0.480480 6.499500 3.616471 47 1 0 -2.253821 6.508275 3.627324 48 1 0 -1.373900 7.424023 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912589 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649893 4.233974 4.798175 0.000000 5 N 5.478332 3.878233 5.597867 2.844131 0.000000 6 N 5.966913 5.181421 6.203068 3.087247 1.352380 7 N 7.662290 5.333613 5.655885 4.496120 2.188510 8 N 2.551514 5.245227 7.419561 2.769260 4.370996 9 N 9.342703 12.664014 13.174820 9.013439 10.137365 10 C 7.245789 5.847609 6.185652 4.064754 2.084074 11 C 6.630803 4.027316 5.250112 3.809350 1.344015 12 C 4.116632 2.997529 5.824505 2.421399 1.448513 13 C 4.044727 2.870358 4.881634 1.406520 2.498771 14 C 2.846714 2.994301 5.875190 2.438406 3.848747 15 C 3.698698 3.805796 5.595819 2.957751 5.055971 16 C 1.735131 4.216571 7.166719 2.940512 4.274552 17 C 1.718676 6.329074 9.533681 4.990694 5.948565 18 C 2.540310 6.336583 8.793462 4.088607 5.349911 19 C 8.188291 11.553489 12.277551 7.984611 9.145305 20 C 3.985199 7.619487 9.496121 4.762897 6.048659 21 C 4.700393 8.699372 10.845646 6.079213 7.033761 22 C 6.072947 9.922680 11.644804 6.964013 7.935997 23 C 6.758912 10.192081 11.232526 6.768065 7.978593 24 C 6.291656 9.293163 9.936087 5.616478 7.124728 25 C 4.977409 7.977657 8.996445 4.482288 6.110449 26 C 5.272015 2.370511 3.620362 2.359420 3.015919 27 C 6.427142 3.618994 2.345918 2.652817 3.658464 28 C 7.589509 4.071031 1.345600 4.035729 4.671496 29 C 7.833572 3.614200 2.349418 4.946733 5.143872 30 C 6.920607 2.343969 3.605362 4.795838 4.706540 31 C 5.607237 1.357382 4.059424 3.682316 3.678118 32 H 8.031451 6.921871 6.834343 4.789871 3.126075 33 H 6.815802 3.428458 5.047731 4.298621 2.133718 34 H 4.126718 4.773927 5.744290 0.976756 3.226565 35 H 2.845944 2.276811 6.219219 3.354606 4.119405 36 H 2.454163 7.241796 10.612195 6.053623 6.876706 37 H 4.424174 8.704504 11.368488 6.578853 7.285092 38 H 6.770029 10.780649 12.690450 7.983548 8.781575 39 H 7.115368 9.736192 9.779963 5.803445 7.450164 40 H 4.918853 7.365161 7.991779 3.636797 5.617906 41 H 6.570412 4.507546 2.585150 2.259027 3.775768 42 H 8.865246 4.503370 2.589682 5.989546 6.111287 43 H 7.355774 2.554364 4.505760 5.762298 5.433482 44 H 4.185645 2.295038 6.138836 3.358725 2.074192 45 H 3.534330 3.822499 6.767262 2.725055 2.042799 46 H 4.195660 4.643421 5.469958 2.619016 5.176612 47 H 3.435512 4.390285 6.570779 3.937690 5.960501 48 H 4.593125 3.474838 4.882225 3.363345 5.265615 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436812 6.424554 0.000000 9 N 9.142704 11.224971 7.628818 0.000000 10 C 1.317460 1.358414 5.728649 9.908219 0.000000 11 C 2.200894 1.318890 5.661475 11.305706 2.087221 12 C 2.438190 3.602627 3.365135 10.020833 3.475684 13 C 3.302983 4.416525 2.969019 10.004191 4.296505 14 C 4.613318 5.899417 2.476918 10.046569 5.731516 15 C 5.742058 6.935330 3.180480 10.373896 6.785916 16 C 4.721745 6.437768 1.300356 8.885933 5.991411 17 C 6.056099 8.061181 2.302755 7.749728 7.368527 18 C 5.252265 7.373501 1.381613 6.857546 6.554324 19 C 8.217013 10.357874 6.488716 1.157267 9.068122 20 C 5.625555 7.859893 2.467326 5.383989 6.844056 21 C 6.528470 8.775527 3.729651 4.825813 7.701833 22 C 7.243630 9.488774 4.874543 3.504942 8.308129 23 C 7.164712 9.371576 5.086823 2.591442 8.136711 24 C 6.349299 8.516864 4.253990 3.506254 7.324977 25 C 5.527275 7.722153 2.875682 4.827685 6.637680 26 C 4.031315 4.377956 4.429004 11.343445 4.664805 27 C 4.406044 4.487631 5.191672 11.523264 4.790828 28 C 5.488868 5.064314 6.537644 12.839370 5.638486 29 C 6.178750 5.521623 7.207366 13.921173 6.310869 30 C 5.918396 5.428870 6.683417 13.782416 6.215442 31 C 4.911762 4.875584 5.357618 12.558061 5.440467 32 H 2.098082 2.150770 6.349070 9.607359 1.080977 33 H 3.229779 2.145388 6.157781 12.253275 3.146329 34 H 3.235880 5.018495 1.929502 8.155142 4.373616 35 H 5.091604 6.135386 3.316868 10.938080 6.148664 36 H 6.929955 8.955662 3.345055 7.701092 8.226946 37 H 6.898055 9.097835 4.065629 5.629532 8.095628 38 H 8.071074 10.295241 5.830995 3.486234 9.102885 39 H 6.606490 8.662556 4.894172 3.488737 7.462104 40 H 5.122293 7.213145 2.531139 5.640912 6.211008 41 H 4.199285 4.553900 4.943586 10.726042 4.595100 42 H 7.124705 6.246303 8.280079 14.923857 7.134949 43 H 6.711393 6.097379 7.438467 14.687998 6.981585 44 H 3.264294 3.957654 4.076521 10.949343 4.120786 45 H 2.522150 4.181759 2.755636 9.193619 3.747492 46 H 5.637458 6.960723 3.005679 9.656605 6.664925 47 H 6.639160 7.924166 3.473303 10.550675 7.744961 48 H 6.092315 6.951999 4.187286 11.338665 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895759 3.918993 2.562195 1.535135 0.000000 16 C 5.460967 2.976558 2.526617 1.506870 2.481707 17 C 7.237164 4.808359 4.825882 3.916767 4.665662 18 C 6.682251 4.390947 4.276526 3.673136 4.351134 19 C 10.351935 8.950617 8.926303 8.920865 9.277165 20 C 7.385804 5.362761 5.287021 4.937538 5.489075 21 C 8.364002 6.396542 6.524322 6.143589 6.775144 22 C 9.235678 7.470970 7.588842 7.340808 7.892285 23 C 9.235499 7.660083 7.623387 7.539375 7.942131 24 C 8.358911 6.822867 6.598877 6.600133 6.884957 25 C 7.391446 5.631156 5.347261 5.240381 5.574331 26 C 3.312002 2.515356 1.525467 2.537234 2.998609 27 C 3.731045 3.582972 2.536060 3.621108 3.663296 28 C 4.390887 4.718160 3.805955 4.763974 4.653397 29 C 4.696755 5.075495 4.348072 5.118544 5.093793 30 C 4.365335 4.385764 3.844212 4.417133 4.636445 31 C 3.675495 3.103683 2.557339 3.122547 3.616540 32 H 3.130745 4.462273 5.222129 6.634951 7.636027 33 H 1.080389 2.862037 3.592703 4.875953 5.919941 34 H 4.384467 2.659772 1.930754 2.487759 3.083548 35 H 4.915123 2.739740 2.163999 1.091829 2.153637 36 H 8.160481 5.769456 5.885360 4.952579 5.662277 37 H 8.605956 6.548385 6.812606 6.305923 7.047808 38 H 10.068577 8.329353 8.548135 8.269999 8.869707 39 H 8.607448 7.279388 6.940883 7.076524 7.227933 40 H 6.849129 5.148824 4.635141 4.618615 4.803456 41 H 4.020811 3.828565 2.732592 3.865132 3.816867 42 H 5.526930 6.122381 5.430866 6.168566 6.056900 43 H 5.009404 5.062143 4.689650 5.088547 5.347403 44 H 2.724523 1.089772 2.184637 2.815755 4.227363 45 H 3.298828 1.089333 2.176865 2.736181 4.181808 46 H 6.072198 4.220914 2.782428 2.168840 1.091215 47 H 6.848093 4.711701 3.512103 2.171720 1.091911 48 H 5.883367 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027462 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452089 2.418960 23 C 6.320296 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933550 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487029 3.717968 1.398167 26 C 3.869714 6.254573 5.763593 10.293905 6.770146 27 C 4.878027 7.244879 6.564949 10.538142 7.382442 28 C 6.127616 8.532007 7.913569 11.874385 8.759859 29 C 6.575955 8.988992 8.555620 12.916951 9.552388 30 C 5.869603 8.217452 7.963346 12.727862 9.094800 31 C 4.530668 6.859861 6.611975 11.483302 7.765742 32 H 6.776091 7.968566 7.066406 8.861409 7.144849 33 H 5.741010 7.650163 7.229979 11.269663 8.082856 34 H 2.448334 4.198268 3.183706 7.098950 3.787537 35 H 2.120210 4.266231 4.331742 9.798996 5.703156 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820732 2.742288 2.723915 4.581859 2.158092 38 H 6.859418 5.066813 4.644553 2.672308 3.401577 39 H 6.183863 5.870722 4.631890 2.673248 3.401377 40 H 3.783053 4.021838 2.686338 4.590884 2.147741 41 H 4.900824 7.148289 6.294732 9.783830 6.925964 42 H 7.639236 10.054331 9.631250 13.935245 10.622325 43 H 6.509876 8.772608 8.658954 13.615411 9.865338 44 H 3.390308 5.162766 5.012909 9.863241 6.125613 45 H 2.567127 3.953396 3.546069 8.109820 4.479591 46 H 2.769495 4.793366 4.199234 8.596844 5.102566 47 H 2.685397 4.465280 4.391479 9.444803 5.586430 48 H 3.436862 5.699102 5.407453 10.257621 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034602 9.074348 9.030410 7.929632 6.722197 27 C 8.706910 9.614748 9.372735 8.158682 7.075355 28 C 10.087032 10.996340 10.732079 9.497209 8.436751 29 C 10.841943 11.850218 11.712327 10.532926 9.391959 30 C 10.317994 11.425042 11.449086 10.364586 9.136121 31 C 8.964104 10.093782 10.177025 9.143591 7.884625 32 H 7.911626 8.349589 8.073675 7.316574 6.821307 33 H 9.087915 10.044831 10.102611 9.209402 8.161434 34 H 5.111326 6.001095 5.843996 4.730844 3.544400 35 H 6.797345 8.065863 8.394498 7.543132 6.170684 36 H 2.929072 4.246126 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269355 9.062949 8.689308 7.422396 6.439959 42 H 11.918756 12.916346 12.750173 11.550400 10.430813 43 H 11.041104 12.200246 12.307983 11.270264 10.009328 44 H 7.080214 8.232718 8.543706 7.774597 6.545578 45 H 5.411009 6.505209 6.800864 6.088270 4.905796 46 H 6.455752 7.444896 7.324876 6.171352 4.940072 47 H 6.781054 7.939138 8.094369 7.132300 5.818800 48 H 7.837393 8.942181 8.944713 7.837469 6.554476 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635006 5.624316 6.446042 7.207855 7.217161 33 H 3.157138 3.669704 4.074475 4.071758 3.605431 34 H 3.200748 3.616818 4.999348 5.880459 5.636595 35 H 2.761569 4.036352 4.988117 5.044743 4.092799 36 H 7.308935 8.320416 9.602254 10.029061 9.213590 37 H 8.333494 9.146139 10.511860 11.152735 10.504676 38 H 10.049762 10.635832 12.019122 12.842926 12.371285 39 H 8.154141 8.199422 9.485690 10.614112 10.587046 40 H 5.908111 6.144773 7.484268 8.489292 8.325893 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375856 2.163656 1.083347 44 H 2.736718 3.983698 4.915470 4.970127 4.035673 45 H 3.460783 4.488900 5.708141 6.128150 5.421869 46 H 3.319671 3.649496 4.729397 5.435580 5.219406 47 H 4.008630 4.724913 5.635376 5.959179 5.407616 48 H 2.672429 3.194761 3.928533 4.238826 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478645 0.000000 33 H 3.111015 4.160716 0.000000 34 H 4.435242 5.004054 4.964414 0.000000 35 H 2.826501 7.126599 4.787639 3.488938 0.000000 36 H 7.858766 8.777866 8.578487 5.238594 5.210598 37 H 9.129087 8.372537 9.263786 5.639248 6.806680 38 H 11.024700 9.101871 10.881006 7.023351 8.932362 39 H 9.441609 7.364062 9.483569 5.015681 8.082012 40 H 7.132773 6.461887 7.580648 2.761169 5.632133 41 H 3.363317 5.285659 4.228040 3.181220 4.520388 42 H 3.383823 7.987996 4.836148 6.933095 6.051099 43 H 2.132349 8.003812 4.109348 6.554702 4.561175 44 H 2.796543 5.157873 2.684943 3.642912 2.565390 45 H 4.097458 4.597673 3.787438 2.557347 3.027411 46 H 4.243298 7.408111 6.250043 2.659229 3.059987 47 H 4.430733 8.591756 6.841205 3.889454 2.515438 48 H 3.071874 7.889222 5.747744 3.759635 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708829 2.456551 0.000000 39 H 6.282355 4.951177 4.297159 0.000000 40 H 4.743923 4.291756 4.950672 2.470786 0.000000 41 H 8.224240 8.819884 10.106359 7.360465 5.463440 42 H 11.090375 12.235027 13.914215 11.590685 9.507946 43 H 9.719728 11.143859 13.114562 11.545669 9.241610 44 H 6.058449 7.090658 9.037118 8.289171 6.108437 45 H 4.861887 5.513433 7.321454 6.658337 4.598239 46 H 5.801129 6.886455 8.469183 6.398310 4.060815 47 H 5.352431 6.962333 8.867700 7.551729 5.161258 48 H 6.692327 8.111156 9.929693 8.105111 5.719168 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524904 0.000000 44 H 4.474229 5.969106 4.509647 0.000000 45 H 4.571752 7.185847 6.067294 1.770540 0.000000 46 H 3.490886 6.389659 6.052986 4.763500 4.409060 47 H 4.893817 6.872695 5.986168 4.913118 4.827651 48 H 3.557314 5.134213 4.548550 4.419581 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751423026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000003 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2451 2208. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000000296 0.000000048 2 9 0.000000225 0.000000856 0.000000268 3 9 -0.000000015 0.000000586 0.000000070 4 8 -0.000000078 0.000000104 -0.000000256 5 7 0.000000633 0.000000146 0.000000389 6 7 0.000000359 -0.000000575 0.000000367 7 7 0.000000501 0.000000045 0.000000765 8 7 -0.000000141 0.000000009 -0.000000114 9 7 -0.000000504 -0.000001669 -0.000000847 10 6 0.000000454 -0.000000663 0.000000197 11 6 0.000000693 -0.000000175 0.000000524 12 6 0.000000149 0.000000061 0.000000544 13 6 0.000000020 0.000000486 -0.000000011 14 6 -0.000000090 0.000000389 0.000000082 15 6 -0.000000264 0.000000688 -0.000000096 16 6 -0.000000020 0.000000052 -0.000000039 17 6 -0.000000207 0.000000038 -0.000000076 18 6 -0.000000156 -0.000000158 -0.000000363 19 6 -0.000000476 -0.000001342 -0.000000756 20 6 -0.000000192 -0.000000539 -0.000000342 21 6 -0.000000189 -0.000000687 -0.000000363 22 6 -0.000000152 -0.000001032 -0.000000550 23 6 -0.000000378 -0.000001112 -0.000000626 24 6 -0.000000400 -0.000000935 -0.000000398 25 6 -0.000000431 -0.000000563 -0.000000452 26 6 0.000000308 0.000000453 0.000000352 27 6 0.000000016 0.000000417 0.000000120 28 6 -0.000000037 0.000000614 0.000000253 29 6 0.000000213 0.000000920 0.000000306 30 6 0.000000219 0.000000948 0.000000441 31 6 0.000000123 0.000000873 0.000000401 32 1 0.000000566 -0.000000705 0.000000398 33 1 0.000000599 0.000000204 0.000000644 34 1 -0.000000072 -0.000000158 -0.000000062 35 1 0.000000019 0.000000635 0.000000183 36 1 -0.000000142 -0.000000036 -0.000000145 37 1 -0.000000133 -0.000000607 -0.000000242 38 1 -0.000000235 -0.000001137 -0.000000480 39 1 -0.000000509 -0.000000987 -0.000000696 40 1 -0.000000367 -0.000000454 -0.000000501 41 1 -0.000000046 0.000000215 -0.000000032 42 1 0.000000143 0.000001058 0.000000401 43 1 0.000000330 0.000001160 0.000000532 44 1 0.000000493 0.000000309 0.000000475 45 1 0.000000341 0.000000032 0.000000356 46 1 -0.000000409 0.000000434 -0.000000310 47 1 -0.000000429 0.000000706 -0.000000243 48 1 -0.000000296 0.000000800 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000086 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= 0.00D+00 DEPred=-1.01D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00275 0.00321 0.00375 0.00795 Eigenvalues --- 0.00963 0.01122 0.01334 0.01401 0.01636 Eigenvalues --- 0.01812 0.01882 0.02041 0.02115 0.02123 Eigenvalues --- 0.02175 0.02185 0.02212 0.02216 0.02223 Eigenvalues --- 0.02236 0.02239 0.02246 0.02255 0.02264 Eigenvalues --- 0.02275 0.02293 0.02300 0.02306 0.02322 Eigenvalues --- 0.02440 0.02510 0.02539 0.03217 0.04402 Eigenvalues --- 0.04642 0.04888 0.05143 0.05481 0.05516 Eigenvalues --- 0.05603 0.05966 0.06638 0.06693 0.07001 Eigenvalues --- 0.07441 0.08498 0.08503 0.09567 0.12607 Eigenvalues --- 0.15098 0.15570 0.15772 0.15949 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16039 0.16071 0.16111 0.16980 0.17350 Eigenvalues --- 0.18790 0.19308 0.20882 0.21864 0.22039 Eigenvalues --- 0.22383 0.22979 0.23265 0.23335 0.23713 Eigenvalues --- 0.24103 0.24479 0.24650 0.24834 0.24989 Eigenvalues --- 0.25000 0.25214 0.25541 0.25843 0.26356 Eigenvalues --- 0.27501 0.29037 0.29563 0.30173 0.30690 Eigenvalues --- 0.32167 0.33033 0.33939 0.34601 0.34650 Eigenvalues --- 0.34708 0.34903 0.34987 0.35075 0.35492 Eigenvalues --- 0.35536 0.35567 0.35576 0.35599 0.35628 Eigenvalues --- 0.35775 0.35940 0.36070 0.36254 0.36422 Eigenvalues --- 0.38439 0.40432 0.40745 0.42367 0.42728 Eigenvalues --- 0.43227 0.43543 0.45686 0.46096 0.46716 Eigenvalues --- 0.47045 0.47224 0.47278 0.47563 0.47870 Eigenvalues --- 0.48319 0.48607 0.49122 0.51080 0.52201 Eigenvalues --- 0.52602 0.53120 0.54013 0.55778 0.59872 Eigenvalues --- 0.64290 0.66766 1.30588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.80796959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14915495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 -0.00000 2.54281 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93247 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88272 -0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.553032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977012 7.926765 6.671599 2 9 0 -1.995459 10.816303 2.821827 3 9 0 2.361789 9.384838 -0.060042 4 8 0 1.085297 8.420421 4.463548 5 7 0 1.126591 11.194109 5.091331 6 7 0 2.136289 10.915670 5.946850 7 7 0 2.712280 12.610465 4.572583 8 7 0 -0.491017 7.381815 6.489713 9 7 0 3.766927 4.254420 11.993183 10 6 0 3.059208 11.788205 5.596701 11 6 0 1.491591 12.203765 4.282785 12 6 0 -0.102498 10.427922 5.113359 13 6 0 -0.055451 9.191592 4.176696 14 6 0 -1.349966 8.337166 4.372017 15 6 0 -1.364807 7.114929 3.443279 16 6 0 -1.476353 7.878736 5.801887 17 6 0 -2.193035 7.230518 8.033387 18 6 0 -0.873618 7.014390 7.765437 19 6 0 2.984398 4.723161 11.281005 20 6 0 0.121732 6.432060 8.682931 21 6 0 -0.114335 6.373232 10.060595 22 6 0 0.817855 5.811657 10.914943 23 6 0 2.013762 5.303428 10.398954 24 6 0 2.264827 5.364344 9.025763 25 6 0 1.323514 5.925089 8.179374 26 6 0 0.066503 9.650687 2.727072 27 6 0 1.175796 9.299303 1.962193 28 6 0 1.278330 9.739984 0.654539 29 6 0 0.313172 10.529164 0.055925 30 6 0 -0.798733 10.887133 0.807623 31 6 0 -0.898463 10.445641 2.113522 32 1 0 4.014147 11.838660 6.100742 33 1 0 0.844392 12.606720 3.517277 34 1 0 0.922081 7.982221 5.321100 35 1 0 -2.207819 8.970847 4.138295 36 1 0 -2.743227 7.005212 8.934118 37 1 0 -1.027573 6.784292 10.475246 38 1 0 0.628382 5.772054 11.981177 39 1 0 3.192625 4.970592 8.627390 40 1 0 1.512962 5.967300 7.114088 41 1 0 1.952790 8.684013 2.394457 42 1 0 0.432526 10.852810 -0.970783 43 1 0 -1.588958 11.502892 0.395282 44 1 0 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6.329079 9.533683 4.990699 5.948585 18 C 2.540310 6.336588 8.793463 4.088611 5.349928 19 C 8.188292 11.553487 12.277550 7.984612 9.145309 20 C 3.985199 7.619489 9.496121 4.762901 6.048672 21 C 4.700391 8.699383 10.845655 6.079229 7.033799 22 C 6.072945 9.922688 11.644812 6.964026 7.936029 23 C 6.758913 10.192080 11.232525 6.768067 7.978600 24 C 6.291658 9.293154 9.936077 5.616467 7.124710 25 C 4.977411 7.977648 8.996435 4.482275 6.110430 26 C 5.272019 2.370512 3.620361 2.359417 3.015901 27 C 6.427144 3.618994 2.345917 2.652810 3.658443 28 C 7.589512 4.071031 1.345600 4.035723 4.671469 29 C 7.833577 3.614200 2.349418 4.946728 5.143842 30 C 6.920614 2.343969 3.605362 4.795835 4.706512 31 C 5.607243 1.357383 4.059424 3.682315 3.678096 32 H 8.031507 6.921840 6.834236 4.789877 3.126074 33 H 6.815780 3.428411 5.047794 4.298670 2.133718 34 H 4.126723 4.773932 5.744282 0.976756 3.226583 35 H 2.845944 2.276816 6.219223 3.354605 4.119401 36 H 2.454162 7.241800 10.612197 6.053628 6.876727 37 H 4.424171 8.704524 11.368505 6.578878 7.285152 38 H 6.770027 10.780662 12.690463 7.983568 8.781621 39 H 7.115370 9.736175 9.779945 5.803424 7.450125 40 H 4.918858 7.365144 7.991759 3.636765 5.617861 41 H 6.570412 4.507547 2.585150 2.259018 3.775753 42 H 8.865252 4.503370 2.589682 5.989540 6.111255 43 H 7.355782 2.554363 4.505760 5.762296 5.433455 44 H 4.185627 2.295062 6.138854 3.358726 2.074190 45 H 3.534361 3.822530 6.767250 2.725044 2.042800 46 H 4.195655 4.643422 5.469961 2.619011 5.176616 47 H 3.435504 4.390285 6.570787 3.937687 5.960502 48 H 4.593120 3.474835 4.882234 3.363341 5.265608 6 7 8 9 10 6 N 0.000000 7 N 2.256703 0.000000 8 N 4.436842 6.424584 0.000000 9 N 9.142723 11.225021 7.628818 0.000000 10 C 1.317460 1.358414 5.728686 9.908268 0.000000 11 C 2.200895 1.318890 5.661490 11.305728 2.087220 12 C 2.438190 3.602626 3.365125 10.020806 3.475683 13 C 3.302970 4.416532 2.969017 10.004185 4.296500 14 C 4.613323 5.899420 2.476919 10.046571 5.731521 15 C 5.742053 6.935336 3.180487 10.373913 6.785915 16 C 4.721776 6.437787 1.300355 8.885933 5.991441 17 C 6.056156 8.061210 2.302756 7.749728 7.368582 18 C 5.252312 7.373536 1.381613 6.857546 6.554376 19 C 8.217036 10.357922 6.488716 1.157267 9.068173 20 C 5.625596 7.859936 2.467326 5.383989 6.844112 21 C 6.528548 8.775597 3.729654 4.825812 7.701925 22 C 7.243698 9.488844 4.874546 3.504942 8.308218 23 C 7.164741 9.371624 5.086823 2.591442 8.136764 24 C 6.349287 8.516883 4.253988 3.506254 7.324991 25 C 5.527265 7.722167 2.875678 4.827685 6.637693 26 C 4.031274 4.377937 4.429005 11.343442 4.664766 27 C 4.405982 4.487617 5.191673 11.523262 4.790774 28 C 5.488796 5.064281 6.537645 12.839368 5.638413 29 C 6.178684 5.521570 7.207368 13.921170 6.310792 30 C 5.918346 5.428813 6.683420 13.782413 6.215377 31 C 4.911725 4.875541 5.357620 12.558057 5.440420 32 H 2.098081 2.150770 6.349115 9.607429 1.080977 33 H 3.229779 2.145388 6.157786 12.253290 3.146328 34 H 3.235890 5.018539 1.929505 8.155143 4.373647 35 H 5.091609 6.135373 3.316867 10.938079 6.148661 36 H 6.930017 8.955692 3.345055 7.701094 8.227007 37 H 6.898164 9.097924 4.065636 5.629531 8.095747 38 H 8.071163 10.295327 5.830999 3.486234 9.102995 39 H 6.606443 8.662555 4.894167 3.488738 7.462086 40 H 5.122241 7.213131 2.531131 5.640912 6.210981 41 H 4.199221 4.553908 4.943585 10.726040 4.595055 42 H 7.124634 6.246242 8.280082 14.923854 7.134863 43 H 6.711349 6.097312 7.438471 14.687994 6.981519 44 H 3.264298 3.957646 4.076493 10.949301 4.120784 45 H 2.522160 4.181758 2.755622 9.193572 3.747496 46 H 5.637452 6.960742 3.005689 9.656627 6.664931 47 H 6.639163 7.924171 3.473311 10.550696 7.744966 48 H 6.092297 6.951994 4.187292 11.338682 6.995578 11 12 13 14 15 11 C 0.000000 12 C 2.526775 0.000000 13 C 3.387887 1.551794 0.000000 14 C 4.799270 2.545000 1.563318 0.000000 15 C 5.895764 3.918994 2.562195 1.535135 0.000000 16 C 5.460974 2.976558 2.526618 1.506870 2.481707 17 C 7.237173 4.808357 4.825883 3.916767 4.665663 18 C 6.682267 4.390938 4.276525 3.673137 4.351140 19 C 10.351957 8.950592 8.926297 8.920867 9.277181 20 C 7.385823 5.362745 5.287018 4.937540 5.489085 21 C 8.364042 6.396545 6.524330 6.143593 6.775150 22 C 9.235718 7.470965 7.588847 7.340812 7.892293 23 C 9.235521 7.660059 7.623383 7.539377 7.942146 24 C 8.358912 6.822826 6.598861 6.600133 6.884978 25 C 7.391443 5.631115 5.347244 5.240380 5.574351 26 C 3.311998 2.515358 1.525467 2.537236 2.998611 27 C 3.731055 3.582969 2.536059 3.621110 3.663301 28 C 4.390885 4.718159 3.805954 4.763977 4.653402 29 C 4.696733 5.075497 4.348072 5.118548 5.093798 30 C 4.365301 4.385771 3.844214 4.417137 4.636448 31 C 3.675467 3.103691 2.557341 3.122551 3.616542 32 H 3.130744 4.462272 5.222121 6.634957 7.636026 33 H 1.080389 2.862034 3.592721 4.875949 5.919949 34 H 4.384504 2.659769 1.930753 2.487758 3.083547 35 H 4.915107 2.739744 2.163999 1.091829 2.153636 36 H 8.160487 5.769454 5.885361 4.952579 5.662278 37 H 8.606012 6.548407 6.812624 6.305930 7.047808 38 H 10.068628 8.329358 8.548145 8.270004 8.869713 39 H 8.607433 7.279334 6.940859 7.076521 7.227958 40 H 6.849105 5.148765 4.635111 4.618612 4.803482 41 H 4.020838 3.828558 2.732589 3.865132 3.816871 42 H 5.526905 6.122383 5.430866 6.168570 6.056906 43 H 5.009360 5.062151 4.689652 5.088552 5.347406 44 H 2.724512 1.089771 2.184637 2.815745 4.227357 45 H 3.298824 1.089333 2.176866 2.736195 4.181816 46 H 6.072215 4.220913 2.782428 2.168840 1.091215 47 H 6.848094 4.711703 3.512103 2.171720 1.091911 48 H 5.883367 4.244959 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717863 3.027458 2.501069 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434175 2.792549 24 C 5.541839 4.933553 3.763099 2.452553 2.418762 25 C 4.160341 3.753874 2.487029 3.717968 1.398167 26 C 3.869716 6.254575 5.763593 10.293902 6.770145 27 C 4.878028 7.244880 6.564950 10.538139 7.382442 28 C 6.127618 8.532009 7.913571 11.874382 8.759860 29 C 6.575959 8.988995 8.555622 12.916948 9.552389 30 C 5.869608 8.217456 7.963348 12.727858 9.094801 31 C 4.530673 6.859864 6.611977 11.483298 7.765743 32 H 6.776128 7.968638 7.066473 8.861481 7.144923 33 H 5.741005 7.650148 7.229977 11.269677 8.082861 34 H 2.448336 4.198274 3.183711 7.098951 3.787541 35 H 2.120210 4.266229 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820736 2.742279 2.723915 4.581858 2.158092 38 H 6.859420 5.066809 4.644552 2.672308 3.401577 39 H 6.183860 5.870727 4.631890 2.673248 3.401376 40 H 3.783049 4.021845 2.686339 4.590883 2.147741 41 H 4.900823 7.148289 6.294732 9.783829 6.925963 42 H 7.639240 10.054335 9.631252 13.935242 10.622326 43 H 6.509882 8.772613 8.658957 13.615407 9.865339 44 H 3.390287 5.162737 5.012878 9.863199 6.125577 45 H 2.567139 3.953405 3.546059 8.109775 4.479565 46 H 2.769495 4.793369 4.199243 8.596865 5.102580 47 H 2.685397 4.465280 4.391486 9.444823 5.586442 48 H 3.436861 5.699103 5.407458 10.257637 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034611 9.074355 9.030408 7.929620 6.722184 27 C 8.706919 9.614756 9.372734 8.158671 7.075343 28 C 10.087041 10.996348 10.732078 9.497199 8.436741 29 C 10.841953 11.850225 11.712325 10.532916 9.391950 30 C 10.318003 11.425048 11.449084 10.364576 9.136111 31 C 8.964114 10.093788 10.177023 9.143580 7.884614 32 H 7.911745 8.349705 8.073749 7.316600 6.821329 33 H 9.087933 10.044852 10.102623 9.209401 8.161427 34 H 5.111342 6.001108 5.843997 4.730833 3.544386 35 H 6.797346 8.065863 8.394497 7.543128 6.170679 36 H 2.929065 4.246121 5.260300 5.270811 4.274891 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390394 3.867027 3.388491 2.140878 1.082823 41 H 8.269364 9.062957 8.689306 7.422384 6.439947 42 H 11.918766 12.916354 12.750172 11.550391 10.430804 43 H 11.041114 12.200253 12.307981 11.270254 10.009319 44 H 7.080192 8.232692 8.543666 7.774544 6.545525 45 H 5.411005 6.505193 6.800823 6.088208 4.905736 46 H 6.455761 7.444908 7.324896 6.171379 4.940098 47 H 6.781056 7.939145 8.094387 7.132329 5.818828 48 H 7.837399 8.942190 8.944728 7.837488 6.554494 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427042 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.634960 5.624246 6.445949 7.207760 7.217085 33 H 3.157161 3.669757 4.074524 4.071779 3.605421 34 H 3.200746 3.616812 4.999343 5.880455 5.636594 35 H 2.761571 4.036354 4.988122 5.044748 4.092805 36 H 7.308936 8.320417 9.602256 10.029064 9.213593 37 H 8.333512 9.146157 10.511878 11.152753 10.504695 38 H 10.049774 10.635844 12.019135 12.842939 12.371297 39 H 8.154121 8.199402 9.485672 10.614093 10.587028 40 H 5.908087 6.144750 7.484248 8.489273 8.325875 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375856 2.163656 1.083346 44 H 2.736733 3.983713 4.915490 4.970152 4.035700 45 H 3.460785 4.488891 5.708135 6.128154 5.421882 46 H 3.319673 3.649498 4.729400 5.435582 5.219407 47 H 4.008633 4.724918 5.635383 5.959186 5.407620 48 H 2.672432 3.194768 3.928541 4.238832 3.853481 31 32 33 34 35 31 C 0.000000 32 H 6.478592 0.000000 33 H 3.111001 4.160716 0.000000 34 H 4.435242 5.004082 4.964454 0.000000 35 H 2.826506 7.126599 4.787612 3.488938 0.000000 36 H 7.858769 8.777947 8.578466 5.238600 5.210596 37 H 9.129106 8.372685 9.263814 5.639273 6.806685 38 H 11.024712 9.102012 10.881035 7.023370 8.932363 39 H 9.441591 7.364048 9.483559 5.015659 8.082006 40 H 7.132753 6.461863 7.580629 2.761133 5.632127 41 H 3.363317 5.285596 4.228108 3.181212 4.520389 42 H 3.383823 7.987889 4.836167 6.933090 6.051106 43 H 2.132349 8.003737 4.109316 6.554702 4.561182 44 H 2.796567 5.157872 2.684925 3.642904 2.565381 45 H 4.097474 4.597680 3.787429 2.557331 3.027435 46 H 4.243298 7.408113 6.250067 2.659227 3.059987 47 H 4.430736 8.591762 6.841204 3.889453 2.515438 48 H 3.071874 7.889202 5.747752 3.759633 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316754 0.000000 38 H 4.708821 2.456550 0.000000 39 H 6.282364 4.951177 4.297158 0.000000 40 H 4.743934 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819901 10.106372 7.360444 5.463414 42 H 11.090378 12.235044 13.914227 11.590667 9.507928 43 H 9.719732 11.143878 13.114574 11.545652 9.241593 44 H 6.058419 7.090652 9.037099 8.289109 6.108373 45 H 4.861896 5.513456 7.321451 6.658259 4.598159 46 H 5.801133 6.886458 8.469193 6.398342 4.060850 47 H 5.352431 6.962325 8.867701 7.551765 5.161298 48 H 6.692327 8.111157 9.929700 8.105134 5.719192 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474238 5.969133 4.509675 0.000000 45 H 4.571733 7.185850 6.067313 1.770540 0.000000 46 H 3.490889 6.389662 6.052987 4.763494 4.409060 47 H 4.893822 6.872702 5.986172 4.913109 4.827663 48 H 3.557321 5.134220 4.548552 4.419582 4.743747 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301524 0.0724437 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752015940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2358 1276. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000021 0.000000431 -0.000000074 2 9 0.000000600 0.000000685 0.000000587 3 9 0.000000049 0.000000533 -0.000000029 4 8 0.000000177 -0.000000302 0.000000244 5 7 0.000000341 -0.000000115 -0.000000045 6 7 0.000000395 0.000000338 0.000000519 7 7 0.000000836 -0.000000532 0.000000620 8 7 -0.000000214 -0.000000010 -0.000000092 9 7 -0.000000600 -0.000001577 -0.000000940 10 6 0.000001046 -0.000000655 0.000000644 11 6 0.000000232 0.000000110 0.000000890 12 6 0.000000110 -0.000000385 0.000000086 13 6 -0.000000092 0.000000588 0.000000004 14 6 -0.000000092 0.000000276 0.000000101 15 6 -0.000000257 0.000000717 -0.000000150 16 6 -0.000000057 0.000000508 0.000000032 17 6 -0.000000288 -0.000000061 -0.000000241 18 6 -0.000000030 -0.000000111 -0.000000328 19 6 -0.000000255 -0.000001535 -0.000000542 20 6 -0.000000174 -0.000000555 -0.000000213 21 6 -0.000000203 -0.000000633 -0.000000355 22 6 -0.000000177 -0.000001013 -0.000000531 23 6 -0.000000493 -0.000001019 -0.000000648 24 6 -0.000000433 -0.000000901 -0.000000606 25 6 -0.000000301 -0.000000731 -0.000000478 26 6 -0.000000242 0.000000541 0.000000180 27 6 0.000000174 0.000000432 0.000000015 28 6 -0.000000113 0.000000681 0.000000439 29 6 0.000000185 0.000000921 0.000000148 30 6 0.000000331 0.000000943 0.000000416 31 6 -0.000000018 0.000000765 0.000000655 32 1 0.000000619 -0.000000640 0.000000424 33 1 0.000000610 0.000000256 0.000000601 34 1 -0.000000018 -0.000000043 -0.000000034 35 1 -0.000000079 0.000000708 0.000000130 36 1 -0.000000092 -0.000000126 -0.000000155 37 1 -0.000000132 -0.000000576 -0.000000230 38 1 -0.000000238 -0.000001117 -0.000000440 39 1 -0.000000475 -0.000001033 -0.000000707 40 1 -0.000000372 -0.000000476 -0.000000485 41 1 -0.000000130 0.000000293 -0.000000111 42 1 0.000000121 0.000001058 0.000000398 43 1 0.000000303 0.000001167 0.000000539 44 1 0.000000327 0.000000420 0.000000263 45 1 0.000000283 -0.000000089 0.000000251 46 1 -0.000000442 0.000000420 -0.000000344 47 1 -0.000000425 0.000000696 -0.000000262 48 1 -0.000000277 0.000000749 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001577 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000831 RMS 0.000000147 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 DE= 5.50D-11 DEPred=-2.55D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00251 0.00296 0.00311 0.00381 0.00799 Eigenvalues --- 0.00960 0.01099 0.01253 0.01362 0.01636 Eigenvalues --- 0.01812 0.01885 0.02041 0.02114 0.02123 Eigenvalues --- 0.02175 0.02185 0.02212 0.02216 0.02222 Eigenvalues --- 0.02236 0.02237 0.02246 0.02258 0.02264 Eigenvalues --- 0.02275 0.02298 0.02300 0.02324 0.02382 Eigenvalues --- 0.02457 0.02507 0.02554 0.03255 0.04380 Eigenvalues --- 0.04620 0.04934 0.05154 0.05457 0.05521 Eigenvalues --- 0.05607 0.05966 0.06678 0.06850 0.07037 Eigenvalues --- 0.07335 0.08492 0.08508 0.09535 0.12659 Eigenvalues --- 0.15141 0.15609 0.15744 0.15944 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16040 0.16070 0.16136 0.17008 0.17327 Eigenvalues --- 0.18837 0.19305 0.20689 0.22021 0.22126 Eigenvalues --- 0.22700 0.22986 0.23215 0.23453 0.23834 Eigenvalues --- 0.24095 0.24480 0.24699 0.24818 0.24994 Eigenvalues --- 0.25001 0.25236 0.25653 0.25838 0.26372 Eigenvalues --- 0.27307 0.29048 0.29557 0.30253 0.31408 Eigenvalues --- 0.32775 0.33167 0.33911 0.34586 0.34692 Eigenvalues --- 0.34723 0.34948 0.35032 0.35288 0.35492 Eigenvalues --- 0.35536 0.35564 0.35578 0.35596 0.35642 Eigenvalues --- 0.35809 0.35935 0.36128 0.36235 0.36738 Eigenvalues --- 0.38811 0.40397 0.40844 0.42353 0.42692 Eigenvalues --- 0.43086 0.43495 0.46079 0.46098 0.46673 Eigenvalues --- 0.47058 0.47262 0.47324 0.47641 0.48031 Eigenvalues --- 0.48497 0.49032 0.49221 0.51470 0.52139 Eigenvalues --- 0.52586 0.53209 0.54028 0.55687 0.59836 Eigenvalues --- 0.64302 0.66852 1.30916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.23686529D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51473165D-03 Quartic linear search produced a step of -0.83917. Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54281 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 0.00000 2.04275 R17 2.04164 0.00000 -0.00000 0.00000 -0.00000 2.04164 R18 2.93247 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 -0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11179 0.00000 -0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 -0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 -0.00000 0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 -0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 0.00000 -0.00000 1.91232 A25 1.91372 -0.00000 -0.00000 0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 -0.00000 0.00000 -0.00000 1.92774 A27 1.94719 0.00000 0.00000 -0.00000 0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 -0.00000 0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 -0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 -0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 -0.00000 -0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 -0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 -0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A49 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10769 -0.00000 -0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 -0.00000 -0.00000 -0.00000 2.09779 A53 2.07757 0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 0.00000 -0.00000 0.00000 -0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 0.00000 -0.00000 0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 -0.00000 0.00000 2.09957 A63 2.10723 -0.00000 -0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 -0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 -0.00000 0.00000 2.10566 A67 2.13536 -0.00000 -0.00000 0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 A69 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07450 -0.00000 -0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 -0.00000 -0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 -0.00000 -0.00000 0.00000 0.00000 2.07916 A79 2.12279 0.00000 0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 -0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 -0.00000 0.00000 -0.00000 2.07825 A82 2.05345 0.00000 0.00000 -0.00000 0.00000 2.05345 A83 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14236 -0.00000 -0.00000 0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D2 3.11359 -0.00000 -0.00000 0.00000 -0.00000 3.11359 D3 0.00691 0.00000 0.00000 -0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25993 -0.00000 0.00000 0.00000 0.00001 1.25994 D6 -0.84858 -0.00000 0.00000 0.00000 0.00001 -0.84857 D7 -2.94678 -0.00000 0.00000 0.00000 0.00001 -2.94677 D8 0.00128 -0.00000 -0.00000 0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 -0.00000 -0.00000 -0.00001 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-3.12026 D28 0.01279 -0.00000 0.00000 -0.00000 0.00000 0.01279 D29 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D30 0.91994 0.00000 -0.00002 -0.00000 -0.00003 0.91991 D31 3.03584 0.00000 -0.00002 -0.00000 -0.00003 3.03582 D32 -1.12892 -0.00000 -0.00003 -0.00000 -0.00003 -1.12895 D33 3.04690 0.00000 -0.00002 -0.00000 -0.00003 3.04687 D34 -1.12039 0.00000 -0.00002 -0.00000 -0.00003 -1.12041 D35 0.99803 -0.00000 -0.00002 -0.00000 -0.00003 0.99801 D36 -1.14582 -0.00000 -0.00002 -0.00000 -0.00002 -1.14584 D37 0.97008 -0.00000 -0.00002 -0.00000 -0.00002 0.97006 D38 3.08851 -0.00000 -0.00002 -0.00000 -0.00003 3.08848 D39 -1.05190 -0.00000 -0.00000 0.00000 -0.00000 -1.05190 D40 1.07796 -0.00000 -0.00000 0.00000 -0.00000 1.07796 D41 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D42 3.12062 -0.00000 -0.00000 0.00000 -0.00000 3.12062 D43 -1.03271 -0.00000 -0.00000 0.00000 -0.00000 -1.03271 D44 1.03260 -0.00000 -0.00000 0.00000 -0.00000 1.03260 D45 1.01067 0.00000 -0.00000 0.00000 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0.00000 -3.13206 D82 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D83 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D84 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D85 0.00655 -0.00000 0.00000 0.00000 0.00000 0.00655 D86 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13908 D87 -3.11736 -0.00000 0.00000 0.00000 0.00000 -3.11735 D88 0.01518 0.00000 0.00000 0.00000 0.00000 0.01518 D89 3.13909 0.00000 -0.00000 -0.00000 -0.00000 3.13909 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D92 -3.13175 0.00000 0.00000 0.00000 0.00000 -3.13175 D93 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D94 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D95 -0.00392 0.00000 -0.00000 -0.00000 -0.00000 -0.00392 D96 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D97 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 -0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 -0.00000 -0.00000 -0.00000 3.13812 D100 0.00407 0.00000 -0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 -0.00000 -0.00000 0.00000 0.00000 -3.12619 D102 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D103 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D105 -0.01244 0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D109 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00006 D111 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 -0.00000 0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D115 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.415188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977008 7.926769 6.671597 2 9 0 -1.995473 10.816292 2.821816 3 9 0 2.361788 9.384848 -0.060044 4 8 0 1.085298 8.420442 4.463553 5 7 0 1.126577 11.194112 5.091348 6 7 0 2.136239 10.915686 5.946914 7 7 0 2.712304 12.610433 4.572620 8 7 0 -0.491013 7.381818 6.489708 9 7 0 3.766935 4.254413 11.993168 10 6 0 3.059183 11.788198 5.596775 11 6 0 1.491620 12.203741 4.282788 12 6 0 -0.102519 10.427935 5.113349 13 6 0 -0.055456 9.191601 4.176692 14 6 0 -1.349965 8.337164 4.372012 15 6 0 -1.364792 7.114924 3.443279 16 6 0 -1.476351 7.878738 5.801883 17 6 0 -2.193028 7.230523 8.033385 18 6 0 -0.873613 7.014396 7.765433 19 6 0 2.984405 4.723156 11.280993 20 6 0 0.121738 6.432064 8.682925 21 6 0 -0.114306 6.373279 10.060594 22 6 0 0.817884 5.811701 10.914941 23 6 0 2.013768 5.303426 10.398943 24 6 0 2.264811 5.364301 9.025747 25 6 0 1.323499 5.925049 8.179360 26 6 0 0.066497 9.650691 2.727067 27 6 0 1.175794 9.299312 1.962190 28 6 0 1.278326 9.739989 0.654535 29 6 0 0.313163 10.529161 0.055918 30 6 0 -0.798744 10.887126 0.807613 31 6 0 -0.898473 10.445637 2.113514 32 1 0 4.014104 11.838656 6.100850 33 1 0 0.844456 12.606681 3.517243 34 1 0 0.922082 7.982240 5.321103 35 1 0 -2.207823 8.970837 4.138285 36 1 0 -2.743218 7.005216 8.934117 37 1 0 -1.027525 6.784376 10.475250 38 1 0 0.628429 5.772131 11.981179 39 1 0 3.192592 4.970513 8.627368 40 1 0 1.512928 5.967228 7.114069 41 1 0 1.952792 8.684029 2.394457 42 1 0 0.432516 10.852805 -0.970792 43 1 0 -1.588974 11.502877 0.395269 44 1 0 -0.928853 11.082238 4.836472 45 1 0 -0.243751 10.104465 6.143915 46 1 0 -0.480480 6.499499 3.616468 47 1 0 -2.253821 6.508272 3.627320 48 1 0 -1.373899 7.424023 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912592 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233976 4.798170 0.000000 5 N 5.478332 3.878236 5.597859 2.844130 0.000000 6 N 5.966915 5.181424 6.203054 3.087244 1.352380 7 N 7.662289 5.333612 5.655867 4.496117 2.188510 8 N 2.551514 5.245230 7.419559 2.769260 4.370995 9 N 9.342702 12.664016 13.174814 9.013439 10.137358 10 C 7.245790 5.847610 6.185632 4.064750 2.084073 11 C 6.630801 4.027315 5.250099 3.809347 1.344015 12 C 4.116631 2.997535 5.824503 2.421399 1.448513 13 C 4.044727 2.870361 4.881633 1.406520 2.498769 14 C 2.846714 2.994305 5.875192 2.438406 3.848747 15 C 3.698699 3.805798 5.595822 2.957749 5.055969 16 C 1.735131 4.216575 7.166719 2.940513 4.274552 17 C 1.718676 6.329077 9.533680 4.990695 5.948562 18 C 2.540310 6.336586 8.793460 4.088607 5.349908 19 C 8.188291 11.553491 12.277546 7.984611 9.145299 20 C 3.985198 7.619490 9.496118 4.762897 6.048655 21 C 4.700393 8.699371 10.845640 6.079210 7.033749 22 C 6.072947 9.922679 11.644797 6.964010 7.935986 23 C 6.758911 10.192083 11.232521 6.768065 7.978587 24 C 6.291655 9.293168 9.936086 5.616481 7.124729 25 C 4.977408 7.977663 8.996445 4.482292 6.110452 26 C 5.272016 2.370511 3.620362 2.359418 3.015915 27 C 6.427142 3.618994 2.345918 2.652813 3.658458 28 C 7.589510 4.071031 1.345600 4.035725 4.671489 29 C 7.833574 3.614200 2.349418 4.946730 5.143866 30 C 6.920611 2.343969 3.605362 4.795836 4.706537 31 C 5.607239 1.357382 4.059424 3.682316 3.678116 32 H 8.031454 6.921871 6.834320 4.789867 3.126075 33 H 6.815799 3.428456 5.047721 4.298617 2.133718 34 H 4.126719 4.773930 5.744285 0.976756 3.226566 35 H 2.845943 2.276815 6.219222 3.354606 4.119406 36 H 2.454163 7.241799 10.612195 6.053623 6.876703 37 H 4.424175 8.704500 11.368479 6.578848 7.285076 38 H 6.770029 10.780647 12.690441 7.983544 8.781560 39 H 7.115367 9.736199 9.779964 5.803451 7.450170 40 H 4.918852 7.365170 7.991782 3.636806 5.617916 41 H 6.570410 4.507546 2.585150 2.259022 3.775761 42 H 8.865249 4.503370 2.589682 5.989543 6.111281 43 H 7.355779 2.554363 4.505760 5.762297 5.433480 44 H 4.185643 2.295047 6.138837 3.358725 2.074192 45 H 3.534331 3.822509 6.767259 2.725055 2.042799 46 H 4.195661 4.643423 5.469960 2.619014 5.176610 47 H 3.435514 4.390286 6.570783 3.937689 5.960500 48 H 4.593126 3.474838 4.882229 3.363343 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436812 6.424553 0.000000 9 N 9.142697 11.224966 7.628817 0.000000 10 C 1.317460 1.358414 5.728648 9.908213 0.000000 11 C 2.200894 1.318890 5.661472 11.305699 2.087221 12 C 2.438190 3.602626 3.365133 10.020826 3.475684 13 C 3.302981 4.416522 2.969018 10.004189 4.296502 14 C 4.613318 5.899415 2.476918 10.046568 5.731515 15 C 5.742055 6.935326 3.180480 10.373898 6.785911 16 C 4.721747 6.437768 1.300355 8.885932 5.991412 17 C 6.056099 8.061179 2.302756 7.749727 7.368527 18 C 5.252264 7.373499 1.381613 6.857546 6.554323 19 C 8.217007 10.357869 6.488715 1.157267 9.068117 20 C 5.625551 7.859891 2.467325 5.383989 6.844054 21 C 6.528459 8.775516 3.729649 4.825812 7.701822 22 C 7.243618 9.488763 4.874542 3.504942 8.308118 23 C 7.164707 9.371571 5.086822 2.591442 8.136706 24 C 6.349300 8.516867 4.253990 3.506254 7.324980 25 C 5.527279 7.722157 2.875683 4.827685 6.637685 26 C 4.031310 4.377948 4.429004 11.343443 4.664797 27 C 4.406034 4.487619 5.191671 11.523261 4.790815 28 C 5.488857 5.064299 6.537643 12.839366 5.638470 29 C 6.178741 5.521609 7.207367 13.921169 6.310855 30 C 5.918391 5.428860 6.683419 13.782414 6.215433 31 C 4.911759 4.875577 5.357620 12.558060 5.440461 32 H 2.098082 2.150770 6.349070 9.607354 1.080977 33 H 3.229779 2.145388 6.157778 12.253268 3.146329 34 H 3.235880 5.018495 1.929503 8.155141 4.373616 35 H 5.091606 6.135385 3.316867 10.938079 6.148664 36 H 6.929954 8.955660 3.345055 7.701091 8.226946 37 H 6.898040 9.097819 4.065627 5.629532 8.095613 38 H 8.071059 10.295225 5.830994 3.486234 9.102870 39 H 6.606496 8.662565 4.894172 3.488737 7.462112 40 H 5.122304 7.213157 2.531140 5.640912 6.211021 41 H 4.199273 4.553889 4.943584 10.726037 4.595085 42 H 7.124695 6.246287 8.280080 14.923853 7.134933 43 H 6.711390 6.097370 7.438470 14.687997 6.981578 44 H 3.264293 3.957654 4.076518 10.949334 4.120786 45 H 2.522150 4.181759 2.755633 9.193610 3.747492 46 H 5.637455 6.960719 3.005679 9.656607 6.664921 47 H 6.639159 7.924163 3.473304 10.550678 7.744958 48 H 6.092312 6.951993 4.187286 11.338666 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387873 1.551793 0.000000 14 C 4.799268 2.544999 1.563319 0.000000 15 C 5.895754 3.918993 2.562195 1.535135 0.000000 16 C 5.460966 2.976558 2.526618 1.506870 2.481707 17 C 7.237161 4.808355 4.825881 3.916767 4.665664 18 C 6.682248 4.390943 4.276525 3.673136 4.351135 19 C 10.351929 8.950610 8.926301 8.920865 9.277167 20 C 7.385799 5.362755 5.287020 4.937538 5.489077 21 C 8.363990 6.396531 6.524317 6.143587 6.775147 22 C 9.235667 7.470958 7.588837 7.340807 7.892287 23 C 9.235494 7.660076 7.623386 7.539374 7.942132 24 C 8.358913 6.822865 6.598879 6.600134 6.884958 25 C 7.391448 5.631157 5.347264 5.240382 5.574332 26 C 3.311994 2.515357 1.525467 2.537236 2.998610 27 C 3.731035 3.582970 2.536059 3.621109 3.663298 28 C 4.390875 4.718159 3.805955 4.763976 4.653400 29 C 4.696744 5.075495 4.348072 5.118547 5.093797 30 C 4.365327 4.385767 3.844213 4.417136 4.636448 31 C 3.675489 3.103686 2.557340 3.122550 3.616542 32 H 3.130745 4.462273 5.222126 6.634950 7.636023 33 H 1.080389 2.862037 3.592699 4.875950 5.919936 34 H 4.384466 2.659773 1.930755 2.487758 3.083546 35 H 4.915122 2.739742 2.164000 1.091829 2.153636 36 H 8.160477 5.769451 5.885358 4.952579 5.662279 37 H 8.605940 6.548369 6.812598 6.305920 7.047811 38 H 10.068561 8.329338 8.548128 8.269997 8.869710 39 H 8.607454 7.279391 6.940887 7.076525 7.227933 40 H 6.849138 5.148830 4.635148 4.618618 4.803455 41 H 4.020801 3.828562 2.732591 3.865132 3.816868 42 H 5.526918 6.122381 5.430866 6.168569 6.056904 43 H 5.009398 5.062146 4.689651 5.088551 5.347406 44 H 2.724523 1.089772 2.184637 2.815757 4.227365 45 H 3.298828 1.089333 2.176866 2.736184 4.181809 46 H 6.072193 4.220914 2.782429 2.168840 1.091215 47 H 6.848089 4.711702 3.512103 2.171720 1.091911 48 H 5.883362 4.244958 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027463 2.501068 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753869 2.487028 3.717968 1.398167 26 C 3.869715 6.254573 5.763592 10.293903 6.770144 27 C 4.878027 7.244878 6.564947 10.538138 7.382440 28 C 6.127616 8.532007 7.913568 11.874381 8.759857 29 C 6.575958 8.988993 8.555620 12.916948 9.552387 30 C 5.869606 8.217454 7.963347 12.727860 9.094800 31 C 4.530671 6.859862 6.611976 11.483301 7.765743 32 H 6.776092 7.968568 7.066406 8.861405 7.144848 33 H 5.741008 7.650158 7.229975 11.269657 8.082851 34 H 2.448334 4.198269 3.183706 7.098950 3.787537 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597067 2.932503 37 H 4.820730 2.742289 2.723914 4.581859 2.158092 38 H 6.859416 5.066814 4.644552 2.672308 3.401577 39 H 6.183863 5.870721 4.631890 2.673248 3.401376 40 H 3.783053 4.021837 2.686338 4.590884 2.147741 41 H 4.900823 7.148287 6.294729 9.783826 6.925960 42 H 7.639239 10.054333 9.631250 13.935242 10.622324 43 H 6.509880 8.772611 8.658956 13.615410 9.865339 44 H 3.390307 5.162761 5.012904 9.863233 6.125607 45 H 2.567128 3.953393 3.546064 8.109811 4.479584 46 H 2.769494 4.793368 4.199236 8.596846 5.102568 47 H 2.685397 4.465283 4.391482 9.444806 5.586433 48 H 3.436861 5.699104 5.407454 10.257622 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034597 9.074343 9.030408 7.929634 6.722199 27 C 8.706904 9.614742 9.372732 8.158683 7.075356 28 C 10.087026 10.996334 10.732076 9.497209 8.436752 29 C 10.841939 11.850213 11.712325 10.532927 9.391961 30 C 10.317990 11.425038 11.449085 10.364588 9.136124 31 C 8.964101 10.093778 10.177024 9.143594 7.884628 32 H 7.911617 8.349579 8.073672 7.316578 6.821313 33 H 9.087903 10.044819 10.102605 9.209403 8.161435 34 H 5.111324 6.001093 5.843995 4.730847 3.544404 35 H 6.797343 8.065861 8.394497 7.543132 6.170684 36 H 2.929074 4.246126 5.260297 5.270802 4.274881 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269348 9.062942 8.689304 7.422395 6.439960 42 H 11.918752 12.916341 12.750170 11.550401 10.430815 43 H 11.041102 12.200243 12.307983 11.270267 10.009332 44 H 7.080200 8.232705 8.543698 7.774595 6.545578 45 H 5.410996 6.505196 6.800855 6.088266 4.905794 46 H 6.455755 7.444899 7.324878 6.171353 4.940072 47 H 6.781059 7.939144 8.094372 7.132301 5.818800 48 H 7.837394 8.942183 8.944714 7.837469 6.554476 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634998 5.624302 6.446024 7.207839 7.217151 33 H 3.157131 3.669695 4.074464 4.071748 3.605422 34 H 3.200747 3.616814 4.999345 5.880457 5.636595 35 H 2.761570 4.036354 4.988120 5.044747 4.092803 36 H 7.308934 8.320415 9.602254 10.029062 9.213592 37 H 8.333487 9.146131 10.511852 11.152729 10.504671 38 H 10.049756 10.635824 12.019114 12.842920 12.371280 39 H 8.154145 8.199424 9.485693 10.614115 10.587050 40 H 5.908117 6.144778 7.484273 8.489297 8.325900 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970130 4.035678 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319673 3.649498 4.729399 5.435583 5.219409 47 H 4.008632 4.724915 5.635379 5.959184 5.407620 48 H 2.672431 3.194763 3.928537 4.238830 3.853482 31 32 33 34 35 31 C 0.000000 32 H 6.478639 0.000000 33 H 3.111007 4.160716 0.000000 34 H 4.435243 5.004053 4.964413 0.000000 35 H 2.826505 7.126600 4.787636 3.488938 0.000000 36 H 7.858767 8.777867 8.578482 5.238595 5.210597 37 H 9.129081 8.372524 9.263769 5.639244 6.806676 38 H 11.024695 9.101856 10.880991 7.023348 8.932359 39 H 9.441614 7.364072 9.483574 5.015685 8.082013 40 H 7.132780 6.461900 7.580656 2.761177 5.632135 41 H 3.363317 5.285643 4.228032 3.181215 4.520388 42 H 3.383823 7.987978 4.836138 6.933092 6.051104 43 H 2.132349 8.003804 4.109341 6.554703 4.561181 44 H 2.796549 5.157872 2.684943 3.642913 2.565393 45 H 4.097462 4.597674 3.787439 2.557347 3.027416 46 H 4.243300 7.408106 6.250038 2.659226 3.059987 47 H 4.430736 8.591753 6.841201 3.889452 2.515438 48 H 3.071876 7.889216 5.747738 3.759631 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708831 2.456552 0.000000 39 H 6.282353 4.951177 4.297158 0.000000 40 H 4.743920 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819875 10.106350 7.360467 5.463444 42 H 11.090377 12.235020 13.914208 11.590688 9.507951 43 H 9.719731 11.143855 13.114558 11.545674 9.241616 44 H 6.058443 7.090640 9.037102 8.289172 6.108442 45 H 4.861883 5.513416 7.321438 6.658336 4.598243 46 H 5.801132 6.886458 8.469187 6.398310 4.060813 47 H 5.352435 6.962341 8.867707 7.551728 5.161254 48 H 6.692329 8.111157 9.929695 8.105111 5.719168 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969110 4.509654 0.000000 45 H 4.571748 7.185848 6.067299 1.770541 0.000000 46 H 3.490887 6.389662 6.052989 4.763501 4.409060 47 H 4.893818 6.872699 5.986172 4.913120 4.827653 48 H 3.557315 5.134218 4.548553 4.419584 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301523 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4755828319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-66937.chk" B after Tr= 0.000011 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000011 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000097 0.000000341 0.000000017 2 9 0.000000336 0.000000821 0.000000525 3 9 -0.000000088 0.000000579 0.000000097 4 8 -0.000000079 -0.000000063 -0.000000023 5 7 0.000000526 -0.000000170 0.000000278 6 7 0.000000427 -0.000000407 0.000000254 7 7 0.000000604 -0.000000411 0.000000547 8 7 -0.000000136 -0.000000087 -0.000000084 9 7 -0.000000485 -0.000001667 -0.000000818 10 6 0.000000655 -0.000000339 0.000000520 11 6 0.000000498 0.000000278 0.000000751 12 6 0.000000250 0.000000169 0.000000305 13 6 0.000000072 0.000000131 0.000000167 14 6 -0.000000068 0.000000474 -0.000000074 15 6 -0.000000318 0.000000602 -0.000000198 16 6 -0.000000055 0.000000324 -0.000000006 17 6 -0.000000097 -0.000000000 -0.000000117 18 6 -0.000000180 -0.000000155 -0.000000277 19 6 -0.000000457 -0.000001382 -0.000000753 20 6 -0.000000218 -0.000000507 -0.000000348 21 6 -0.000000216 -0.000000759 -0.000000298 22 6 -0.000000318 -0.000000997 -0.000000490 23 6 -0.000000313 -0.000001130 -0.000000610 24 6 -0.000000367 -0.000000903 -0.000000530 25 6 -0.000000348 -0.000000535 -0.000000470 26 6 0.000000102 0.000000522 0.000000205 27 6 0.000000045 0.000000453 0.000000079 28 6 0.000000055 0.000000659 0.000000114 29 6 0.000000161 0.000000885 0.000000355 30 6 0.000000255 0.000000965 0.000000422 31 6 0.000000134 0.000000745 0.000000331 32 1 0.000000581 -0.000000728 0.000000429 33 1 0.000000621 0.000000210 0.000000704 34 1 -0.000000113 -0.000000025 -0.000000073 35 1 0.000000021 0.000000680 0.000000157 36 1 -0.000000135 -0.000000068 -0.000000171 37 1 -0.000000133 -0.000000645 -0.000000250 38 1 -0.000000253 -0.000001170 -0.000000472 39 1 -0.000000467 -0.000000965 -0.000000698 40 1 -0.000000347 -0.000000446 -0.000000464 41 1 -0.000000091 0.000000239 -0.000000034 42 1 0.000000157 0.000001051 0.000000387 43 1 0.000000328 0.000001164 0.000000561 44 1 0.000000334 0.000000277 0.000000433 45 1 0.000000318 0.000000015 0.000000302 46 1 -0.000000402 0.000000446 -0.000000308 47 1 -0.000000406 0.000000732 -0.000000246 48 1 -0.000000292 0.000000797 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001667 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000063 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 22 DE= -4.14D-11 DEPred=-4.42D-11 R= 9.37D-01 Trust test= 9.37D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00157 0.00256 0.00306 0.00400 0.00800 Eigenvalues --- 0.00961 0.01109 0.01272 0.01406 0.01636 Eigenvalues --- 0.01812 0.01882 0.02008 0.02114 0.02124 Eigenvalues --- 0.02175 0.02184 0.02212 0.02217 0.02223 Eigenvalues --- 0.02236 0.02237 0.02246 0.02258 0.02265 Eigenvalues --- 0.02275 0.02298 0.02301 0.02325 0.02373 Eigenvalues --- 0.02448 0.02505 0.02538 0.03248 0.04402 Eigenvalues --- 0.04648 0.04977 0.05150 0.05451 0.05526 Eigenvalues --- 0.05609 0.05962 0.06691 0.06858 0.07084 Eigenvalues --- 0.07741 0.08497 0.08559 0.09578 0.12662 Eigenvalues --- 0.15258 0.15693 0.15760 0.15960 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16038 0.16053 0.16174 0.17048 0.17355 Eigenvalues --- 0.18819 0.19343 0.20670 0.22030 0.22176 Eigenvalues --- 0.22601 0.22987 0.23264 0.23443 0.23826 Eigenvalues --- 0.24111 0.24491 0.24674 0.24865 0.24998 Eigenvalues --- 0.25001 0.25252 0.25684 0.25833 0.26352 Eigenvalues --- 0.27577 0.29092 0.29541 0.30313 0.30955 Eigenvalues --- 0.32695 0.33224 0.34039 0.34587 0.34704 Eigenvalues --- 0.34730 0.34945 0.35016 0.35135 0.35490 Eigenvalues --- 0.35534 0.35568 0.35584 0.35598 0.35639 Eigenvalues --- 0.35798 0.35935 0.36097 0.36260 0.36670 Eigenvalues --- 0.38930 0.40323 0.40580 0.42364 0.42747 Eigenvalues --- 0.43253 0.43598 0.46030 0.46102 0.46709 Eigenvalues --- 0.47046 0.47232 0.47377 0.47694 0.47952 Eigenvalues --- 0.48468 0.48826 0.49361 0.51497 0.52115 Eigenvalues --- 0.52606 0.53107 0.53998 0.55694 0.59894 Eigenvalues --- 0.64483 0.66991 1.30866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.26869132D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43594 0.56406 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 0.00000 -0.00000 0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 0.00000 2.53982 R9 2.73729 0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 -0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 0.00000 2.18692 R16 2.04275 0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 -0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 -0.00000 0.00000 2.84757 R25 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 -0.00000 0.00000 -0.00000 2.06341 R28 2.06214 0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 -0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 -0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 -0.00000 0.00000 2.64206 R38 2.04782 0.00000 -0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 -0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63143 0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61181 0.00000 -0.00000 0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 0.00000 2.11179 A5 2.26132 0.00000 -0.00000 0.00000 -0.00000 2.26132 A6 1.79111 0.00000 -0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 -0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 -0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 -0.00000 0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 -0.00000 0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 0.00000 1.85610 A18 1.92622 -0.00000 -0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 -0.00000 0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 -0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 -0.00000 0.00000 0.00000 1.86918 A24 1.91232 0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 -0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 -0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 -0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 -0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 -0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 -0.00000 0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 -0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 -0.00000 0.00000 1.88832 A39 1.98318 0.00000 -0.00000 0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 -0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 0.00000 0.00000 -0.00000 0.00000 2.24489 A45 1.99023 0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 -0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 -0.00000 0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 -0.00000 0.00000 2.10768 A52 2.09779 -0.00000 0.00000 -0.00000 0.00000 2.09779 A53 2.07758 -0.00000 -0.00000 0.00000 -0.00000 2.07758 A54 2.08974 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.275723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977012 7.926758 6.671594 2 9 0 -1.995463 10.816302 2.821825 3 9 0 2.361775 9.384828 -0.060054 4 8 0 1.085299 8.420435 4.463552 5 7 0 1.126590 11.194112 5.091341 6 7 0 2.136259 10.915682 5.946897 7 7 0 2.712310 12.610439 4.572609 8 7 0 -0.491012 7.381827 6.489714 9 7 0 3.766933 4.254421 11.993177 10 6 0 3.059199 11.788198 5.596755 11 6 0 1.491623 12.203749 4.282787 12 6 0 -0.102507 10.427935 5.113349 13 6 0 -0.055453 9.191600 4.176693 14 6 0 -1.349965 8.337171 4.372017 15 6 0 -1.364804 7.114932 3.443281 16 6 0 -1.476350 7.878743 5.801887 17 6 0 -2.193034 7.230509 8.033381 18 6 0 -0.873615 7.014394 7.765434 19 6 0 2.984403 4.723162 11.280999 20 6 0 0.121736 6.432064 8.682928 21 6 0 -0.114327 6.373242 10.060592 22 6 0 0.817863 5.811666 10.914940 23 6 0 2.013767 5.303430 10.398949 24 6 0 2.264828 5.364341 9.025757 25 6 0 1.323515 5.925086 8.179369 26 6 0 0.066499 9.650688 2.727067 27 6 0 1.175791 9.299302 1.962186 28 6 0 1.278319 9.739977 0.654530 29 6 0 0.313158 10.529154 0.055916 30 6 0 -0.798744 10.887126 0.807616 31 6 0 -0.898469 10.445639 2.113517 32 1 0 4.014125 11.838652 6.100822 33 1 0 0.844451 12.606695 3.517252 34 1 0 0.922084 7.982240 5.321106 35 1 0 -2.207820 8.970850 4.138293 36 1 0 -2.743227 7.005192 8.934109 37 1 0 -1.027562 6.784308 10.475245 38 1 0 0.628393 5.772067 11.981174 39 1 0 3.192623 4.970583 8.627383 40 1 0 1.512959 5.967293 7.114082 41 1 0 1.952786 8.684015 2.394450 42 1 0 0.432508 10.852795 -0.970795 43 1 0 -1.588971 11.502882 0.395275 44 1 0 -0.928842 11.082239 4.836475 45 1 0 -0.243734 10.104466 6.143916 46 1 0 -0.480494 6.499502 3.616466 47 1 0 -2.253836 6.508285 3.627326 48 1 0 -1.373914 7.424032 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912599 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649896 4.233975 4.798172 0.000000 5 N 5.478353 3.878229 5.597862 2.844136 0.000000 6 N 5.966942 5.181417 6.203049 3.087246 1.352380 7 N 7.662310 5.333601 5.655882 4.496131 2.188510 8 N 2.551514 5.245227 7.419560 2.769259 4.370995 9 N 9.342702 12.664011 13.174821 9.013439 10.137359 10 C 7.245816 5.847601 6.185635 4.064759 2.084074 11 C 6.630818 4.027306 5.250119 3.809363 1.344015 12 C 4.116649 2.997532 5.824505 2.421400 1.448513 13 C 4.044734 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994303 5.875190 2.438406 3.848748 15 C 3.698687 3.805796 5.595818 2.957751 5.055972 16 C 1.735132 4.216574 7.166718 2.940513 4.274557 17 C 1.718676 6.329081 9.533681 4.990698 5.948583 18 C 2.540310 6.336586 8.793462 4.088609 5.349919 19 C 8.188291 11.553487 12.277552 7.984611 9.145301 20 C 3.985199 7.619488 9.496121 4.762899 6.048663 21 C 4.700392 8.699380 10.845654 6.079224 7.033784 22 C 6.072946 9.922686 11.644811 6.964022 7.936015 23 C 6.758912 10.192080 11.232527 6.768066 7.978591 24 C 6.291657 9.293155 9.936080 5.616469 7.124707 25 C 4.977409 7.977649 8.996437 4.482277 6.110427 26 C 5.272020 2.370511 3.620361 2.359419 3.015915 27 C 6.427143 3.618994 2.345917 2.652815 3.658460 28 C 7.589510 4.071031 1.345600 4.035727 4.671490 29 C 7.833574 3.614200 2.349418 4.946732 5.143865 30 C 6.920612 2.343969 3.605362 4.795837 4.706533 31 C 5.607243 1.357382 4.059424 3.682316 3.678112 32 H 8.031481 6.921862 6.834318 4.789874 3.126075 33 H 6.815810 3.428446 5.047753 4.298636 2.133718 34 H 4.126723 4.773929 5.744288 0.976756 3.226567 35 H 2.845944 2.276813 6.219220 3.354606 4.119403 36 H 2.454162 7.241804 10.612195 6.053627 6.876728 37 H 4.424173 8.704518 11.368501 6.578871 7.285132 38 H 6.770028 10.780659 12.690462 7.983562 8.781604 39 H 7.115369 9.736178 9.779950 5.803428 7.450127 40 H 4.918855 7.365147 7.991762 3.636772 5.617864 41 H 6.570412 4.507546 2.585150 2.259024 3.775766 42 H 8.865249 4.503370 2.589682 5.989544 6.111280 43 H 7.355781 2.554364 4.505760 5.762298 5.433475 44 H 4.185657 2.295042 6.138840 3.358725 2.074191 45 H 3.534355 3.822506 6.767259 2.725053 2.042799 46 H 4.195649 4.643420 5.469954 2.619016 5.176614 47 H 3.435494 4.390284 6.570778 3.937690 5.960502 48 H 4.593115 3.474835 4.882225 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436816 6.424558 0.000000 9 N 9.142702 11.224976 7.628818 0.000000 10 C 1.317460 1.358414 5.728654 9.908223 0.000000 11 C 2.200894 1.318890 5.661475 11.305705 2.087221 12 C 2.438190 3.602626 3.365129 10.020822 3.475685 13 C 3.302980 4.416528 2.969017 10.004189 4.296505 14 C 4.613320 5.899418 2.476919 10.046571 5.731518 15 C 5.742058 6.935333 3.180487 10.373907 6.785917 16 C 4.721755 6.437775 1.300355 8.885933 5.991421 17 C 6.056128 8.061202 2.302756 7.749728 7.368556 18 C 5.252282 7.373514 1.381613 6.857546 6.554342 19 C 8.217013 10.357880 6.488715 1.157267 9.068128 20 C 5.625566 7.859905 2.467326 5.383989 6.844072 21 C 6.528506 8.775560 3.729652 4.825812 7.701873 22 C 7.243659 9.488804 4.874544 3.504942 8.308165 23 C 7.164715 9.371584 5.086823 2.591442 8.136720 24 C 6.349275 8.516848 4.253989 3.506254 7.324959 25 C 5.527253 7.722137 2.875680 4.827685 6.637663 26 C 4.031305 4.377952 4.429003 11.343444 4.664795 27 C 4.406030 4.487630 5.191671 11.523264 4.790816 28 C 5.488851 5.064309 6.537643 12.839370 5.638469 29 C 6.178734 5.521612 7.207366 13.921172 6.310851 30 C 5.918384 5.428857 6.683417 13.782415 6.215426 31 C 4.911752 4.875573 5.357618 12.558059 5.440455 32 H 2.098082 2.150770 6.349078 9.607368 1.080977 33 H 3.229779 2.145388 6.157779 12.253273 3.146329 34 H 3.235879 5.018504 1.929503 8.155141 4.373621 35 H 5.091605 6.135383 3.316867 10.938079 6.148663 36 H 6.929989 8.955689 3.345055 7.701092 8.226981 37 H 6.898112 9.097887 4.065633 5.629531 8.095689 38 H 8.071117 10.295284 5.830997 3.486234 9.102936 39 H 6.606444 8.662522 4.894169 3.488738 7.462062 40 H 5.122243 7.213107 2.531135 5.640912 6.210964 41 H 4.199271 4.553906 4.943585 10.726042 4.595091 42 H 7.124688 6.246290 8.280079 14.923857 7.134928 43 H 6.711382 6.097362 7.438468 14.687996 6.981568 44 H 3.264295 3.957652 4.076511 10.949328 4.120786 45 H 2.522153 4.181759 2.755628 9.193602 3.747494 46 H 5.637460 6.960730 3.005688 9.656620 6.664929 47 H 6.639163 7.924168 3.473311 10.550688 7.744964 48 H 6.092312 6.951998 4.187292 11.338677 6.995591 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387881 1.551794 0.000000 14 C 4.799272 2.544999 1.563318 0.000000 15 C 5.895762 3.918994 2.562195 1.535135 0.000000 16 C 5.460971 2.976560 2.526618 1.506870 2.481707 17 C 7.237179 4.808370 4.825886 3.916766 4.665656 18 C 6.682260 4.390949 4.276527 3.673137 4.351136 19 C 10.351935 8.950607 8.926300 8.920867 9.277176 20 C 7.385809 5.362757 5.287021 4.937539 5.489080 21 C 8.364025 6.396553 6.524330 6.143591 6.775146 22 C 9.235699 7.470976 7.588848 7.340811 7.892289 23 C 9.235501 7.660074 7.623386 7.539376 7.942140 24 C 8.358895 6.822844 6.598867 6.600133 6.884972 25 C 7.391429 5.631134 5.347250 5.240380 5.574345 26 C 3.312003 2.515357 1.525467 2.537234 2.998608 27 C 3.731052 3.582971 2.536060 3.621108 3.663296 28 C 4.390890 4.718160 3.805955 4.763974 4.653396 29 C 4.696753 5.075495 4.348072 5.118544 5.093792 30 C 4.365328 4.385766 3.844212 4.417133 4.636443 31 C 3.675489 3.103685 2.557339 3.122548 3.616539 32 H 3.130745 4.462273 5.222128 6.634953 7.636029 33 H 1.080389 2.862036 3.592710 4.875953 5.919944 34 H 4.384475 2.659769 1.930754 2.487761 3.083554 35 H 4.915119 2.739740 2.163999 1.091829 2.153637 36 H 8.160499 5.769470 5.885365 4.952579 5.662269 37 H 8.605996 6.548410 6.812621 6.305927 7.047805 38 H 10.068608 8.329366 8.548145 8.270002 8.869709 39 H 8.607415 7.279355 6.940866 7.076522 7.227951 40 H 6.849093 5.148786 4.635119 4.618613 4.803475 41 H 4.020823 3.828564 2.732591 3.865131 3.816866 42 H 5.526927 6.122381 5.430866 6.168566 6.056899 43 H 5.009394 5.062145 4.689651 5.088548 5.347401 44 H 2.724519 1.089772 2.184637 2.815753 4.227361 45 H 3.298827 1.089333 2.176865 2.736184 4.181811 46 H 6.072204 4.220915 2.782428 2.168840 1.091215 47 H 6.848094 4.711702 3.512103 2.171720 1.091911 48 H 5.883368 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027460 2.501069 3.716758 1.398980 22 C 5.973235 4.402499 3.771874 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434175 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160342 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254577 5.763594 10.293904 6.770146 27 C 4.878026 7.244881 6.564949 10.538141 7.382442 28 C 6.127616 8.532008 7.913569 11.874384 8.759860 29 C 6.575956 8.988994 8.555621 12.916950 9.552388 30 C 5.869605 8.217456 7.963347 12.727860 9.094801 31 C 4.530670 6.859865 6.611977 11.483300 7.765743 32 H 6.776102 7.968600 7.066428 8.861420 7.144869 33 H 5.741011 7.650171 7.229982 11.269662 8.082858 34 H 2.448336 4.198273 3.183708 7.098949 3.787538 35 H 2.120209 4.266230 4.331741 9.798995 5.703154 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820734 2.742283 2.723915 4.581858 2.158092 38 H 6.859419 5.066811 4.644552 2.672308 3.401577 39 H 6.183861 5.870724 4.631890 2.673248 3.401376 40 H 3.783051 4.021842 2.686338 4.590883 2.147741 41 H 4.900823 7.148290 6.294732 9.783831 6.925964 42 H 7.639237 10.054333 9.631250 13.935245 10.622326 43 H 6.509878 8.772613 8.658956 13.615409 9.865339 44 H 3.390305 5.162772 5.012905 9.863227 6.125605 45 H 2.567132 3.953413 3.546071 8.109804 4.479585 46 H 2.769495 4.793361 4.199237 8.596858 5.102574 47 H 2.685396 4.465269 4.391480 9.444815 5.586435 48 H 3.436861 5.699096 5.407455 10.257632 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034610 9.074354 9.030409 7.929624 6.722187 27 C 8.706918 9.614755 9.372735 8.158674 7.075346 28 C 10.087040 10.996347 10.732079 9.497201 8.436743 29 C 10.841951 11.850225 11.712327 10.532918 9.391951 30 C 10.318001 11.425048 11.449085 10.364578 9.136113 31 C 8.964112 10.093788 10.177024 9.143583 7.884616 32 H 7.911675 8.349633 8.073689 7.316556 6.821290 33 H 9.087931 10.044845 10.102611 9.209387 8.161418 34 H 5.111335 6.001102 5.843995 4.730835 3.544389 35 H 6.797346 8.065863 8.394497 7.543129 6.170681 36 H 2.929068 4.246123 5.260299 5.270807 4.274886 37 H 1.083932 2.131891 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269363 9.062956 8.689308 7.422388 6.439950 42 H 11.918764 12.916353 12.750173 11.550393 10.430806 43 H 11.041112 12.200252 12.307982 11.270257 10.009321 44 H 7.080218 8.232718 8.543693 7.774572 6.545554 45 H 5.411019 6.505212 6.800850 6.088241 4.905767 46 H 6.455756 7.444902 7.324889 6.171371 4.940090 47 H 6.781051 7.939139 8.094380 7.132320 5.818819 48 H 7.837395 8.942186 8.944723 7.837482 6.554488 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634995 5.624300 6.446020 7.207832 7.217142 33 H 3.157147 3.669722 4.074492 4.071768 3.605431 34 H 3.200748 3.616817 4.999347 5.880458 5.636595 35 H 2.761570 4.036353 4.988119 5.044745 4.092801 36 H 7.308939 8.320418 9.602255 10.029064 9.213594 37 H 8.333509 9.146153 10.511874 11.152749 10.504690 38 H 10.049773 10.635843 12.019134 12.842937 12.371296 39 H 8.154126 8.199407 9.485676 10.614098 10.587032 40 H 5.908092 6.144754 7.484251 8.489276 8.325878 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375856 2.163656 1.083347 44 H 2.736722 3.983702 4.915475 4.970132 4.035679 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319670 3.649494 4.729394 5.435577 5.219403 47 H 4.008630 4.724913 5.635376 5.959179 5.407615 48 H 2.672429 3.194762 3.928533 4.238825 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478632 0.000000 33 H 3.111013 4.160716 0.000000 34 H 4.435242 5.004057 4.964424 0.000000 35 H 2.826504 7.126599 4.787632 3.488939 0.000000 36 H 7.858771 8.777907 8.578497 5.238599 5.210597 37 H 9.129102 8.372608 9.263816 5.639264 6.806683 38 H 11.024710 9.101932 10.881030 7.023363 8.932363 39 H 9.441595 7.364017 9.483541 5.015665 8.082008 40 H 7.132757 6.461841 7.580617 2.761143 5.632129 41 H 3.363317 5.285646 4.228062 3.181218 4.520388 42 H 3.383823 7.987970 4.836158 6.933094 6.051102 43 H 2.132349 8.003793 4.109341 6.554703 4.561178 44 H 2.796548 5.157873 2.684937 3.642909 2.565387 45 H 4.097462 4.597676 3.787435 2.557340 3.027415 46 H 4.243296 7.408114 6.250051 2.659236 3.059987 47 H 4.430733 8.591759 6.841206 3.889460 2.515438 48 H 3.071872 7.889219 5.747747 3.759640 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316764 0.000000 38 H 4.708824 2.456551 0.000000 39 H 6.282359 4.951177 4.297158 0.000000 40 H 4.743928 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819898 10.106371 7.360449 5.463420 42 H 11.090377 12.235040 13.914225 11.590672 9.507931 43 H 9.719733 11.143873 13.114572 11.545656 9.241596 44 H 6.058458 7.090675 9.037125 8.289137 6.108401 45 H 4.861907 5.513460 7.321466 6.658296 4.598195 46 H 5.801122 6.886454 8.469188 6.398334 4.060840 47 H 5.352417 6.962322 8.867697 7.551756 5.161287 48 H 6.692319 8.111154 9.929696 8.105128 5.719185 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969113 4.509653 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490884 6.389656 6.052983 4.763499 4.409062 47 H 4.893817 6.872694 5.986167 4.913115 4.827654 48 H 3.557316 5.134212 4.548547 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4749383108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000014 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2796 408. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3039 2473. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000144 0.000000361 -0.000000032 2 9 0.000000286 0.000000814 0.000000354 3 9 0.000000051 0.000000587 0.000000009 4 8 -0.000000046 0.000000056 -0.000000062 5 7 0.000000585 0.000000197 0.000000533 6 7 0.000000399 -0.000000484 0.000000286 7 7 0.000000585 0.000000155 0.000000620 8 7 -0.000000270 -0.000000002 -0.000000259 9 7 -0.000000631 -0.000001576 -0.000000964 10 6 0.000000319 -0.000000768 0.000000524 11 6 0.000000625 -0.000000447 0.000000357 12 6 0.000000249 0.000000038 0.000000474 13 6 0.000000045 0.000000548 0.000000045 14 6 -0.000000080 0.000000449 0.000000216 15 6 -0.000000298 0.000000701 -0.000000105 16 6 -0.000000235 0.000000117 -0.000000247 17 6 -0.000000225 0.000000059 -0.000000102 18 6 -0.000000130 -0.000000271 -0.000000072 19 6 -0.000000004 -0.000001654 -0.000000327 20 6 -0.000000211 -0.000000493 -0.000000276 21 6 -0.000000221 -0.000000622 -0.000000421 22 6 -0.000000374 -0.000000845 -0.000000400 23 6 -0.000000537 -0.000001015 -0.000000705 24 6 -0.000000441 -0.000000963 -0.000000842 25 6 -0.000000341 -0.000000662 -0.000000488 26 6 0.000000166 0.000000484 0.000000230 27 6 -0.000000026 0.000000452 0.000000130 28 6 -0.000000027 0.000000605 0.000000320 29 6 0.000000148 0.000000947 0.000000246 30 6 0.000000209 0.000000947 0.000000480 31 6 0.000000258 0.000000738 0.000000436 32 1 0.000000596 -0.000000668 0.000000427 33 1 0.000000643 0.000000223 0.000000596 34 1 -0.000000107 -0.000000076 -0.000000182 35 1 0.000000051 0.000000616 0.000000154 36 1 -0.000000107 -0.000000033 -0.000000102 37 1 -0.000000062 -0.000000543 -0.000000223 38 1 -0.000000184 -0.000001069 -0.000000409 39 1 -0.000000476 -0.000001101 -0.000000691 40 1 -0.000000399 -0.000000548 -0.000000458 41 1 -0.000000064 0.000000260 -0.000000042 42 1 0.000000159 0.000001065 0.000000386 43 1 0.000000312 0.000001162 0.000000546 44 1 0.000000448 0.000000286 0.000000476 45 1 0.000000300 0.000000049 0.000000271 46 1 -0.000000404 0.000000429 -0.000000318 47 1 -0.000000388 0.000000726 -0.000000258 48 1 -0.000000287 0.000000770 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001654 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000616 RMS 0.000000136 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= -7.73D-12 DEPred=-4.28D-11 R= 1.81D-01 Trust test= 1.81D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00233 0.00297 0.00370 0.00540 0.00799 Eigenvalues --- 0.00998 0.01105 0.01267 0.01444 0.01639 Eigenvalues --- 0.01813 0.01884 0.02023 0.02113 0.02124 Eigenvalues --- 0.02175 0.02189 0.02212 0.02222 0.02224 Eigenvalues --- 0.02238 0.02238 0.02254 0.02262 0.02267 Eigenvalues --- 0.02278 0.02295 0.02302 0.02324 0.02352 Eigenvalues --- 0.02443 0.02509 0.02554 0.03256 0.04396 Eigenvalues --- 0.04619 0.04975 0.05148 0.05425 0.05522 Eigenvalues --- 0.05607 0.05980 0.06617 0.06778 0.06870 Eigenvalues --- 0.07299 0.08477 0.08492 0.09563 0.12659 Eigenvalues --- 0.15007 0.15515 0.15704 0.15944 0.15992 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16031 0.16045 0.16166 0.17030 0.17350 Eigenvalues --- 0.18851 0.19266 0.20950 0.21810 0.22034 Eigenvalues --- 0.22529 0.22992 0.23196 0.23345 0.23710 Eigenvalues --- 0.24095 0.24496 0.24689 0.24814 0.24995 Eigenvalues --- 0.25002 0.25230 0.25721 0.25831 0.26327 Eigenvalues --- 0.27390 0.29048 0.29546 0.30214 0.30779 Eigenvalues --- 0.32726 0.33274 0.33991 0.34561 0.34693 Eigenvalues --- 0.34718 0.34938 0.34949 0.35101 0.35485 Eigenvalues --- 0.35532 0.35564 0.35583 0.35596 0.35644 Eigenvalues --- 0.35809 0.35930 0.36079 0.36246 0.36601 Eigenvalues --- 0.38347 0.40289 0.40702 0.42358 0.42688 Eigenvalues --- 0.43133 0.43545 0.45880 0.46106 0.46698 Eigenvalues --- 0.47068 0.47207 0.47350 0.47651 0.47802 Eigenvalues --- 0.48425 0.48800 0.49441 0.51298 0.52066 Eigenvalues --- 0.52585 0.53166 0.53989 0.55690 0.59828 Eigenvalues --- 0.64219 0.66896 1.30760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.38625599D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42957 0.57043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.084381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977003 7.926783 6.671603 2 9 0 -1.995468 10.816289 2.821817 3 9 0 2.361792 9.384843 -0.060043 4 8 0 1.085301 8.420439 4.463555 5 7 0 1.126577 11.194118 5.091340 6 7 0 2.136249 10.915694 5.946894 7 7 0 2.712286 12.610460 4.572611 8 7 0 -0.491012 7.381817 6.489711 9 7 0 3.766926 4.254392 11.993168 10 6 0 3.059182 11.788219 5.596755 11 6 0 1.491603 12.203759 4.282786 12 6 0 -0.102514 10.427934 5.113349 13 6 0 -0.055452 9.191599 4.176693 14 6 0 -1.349962 8.337164 4.372015 15 6 0 -1.364791 7.114922 3.443282 16 6 0 -1.476349 7.878741 5.801886 17 6 0 -2.193026 7.230535 8.033391 18 6 0 -0.873612 7.014399 7.765436 19 6 0 2.984399 4.723140 11.280992 20 6 0 0.121737 6.432062 8.682927 21 6 0 -0.114310 6.373270 10.060596 22 6 0 0.817879 5.811688 10.914941 23 6 0 2.013764 5.303415 10.398944 24 6 0 2.264809 5.364296 9.025748 25 6 0 1.323498 5.925049 8.179362 26 6 0 0.066501 9.650688 2.727067 27 6 0 1.175799 9.299309 1.962191 28 6 0 1.278330 9.739984 0.654536 29 6 0 0.313167 10.529156 0.055918 30 6 0 -0.798741 10.887121 0.807613 31 6 0 -0.898469 10.445633 2.113514 32 1 0 4.014107 11.838682 6.100822 33 1 0 0.844427 12.606700 3.517251 34 1 0 0.922084 7.982238 5.321106 35 1 0 -2.207819 8.970838 4.138286 36 1 0 -2.743216 7.005233 8.934124 37 1 0 -1.027529 6.784365 10.475253 38 1 0 0.628422 5.772112 11.981179 39 1 0 3.192590 4.970510 8.627368 40 1 0 1.512930 5.967233 7.114072 41 1 0 1.952796 8.684026 2.394458 42 1 0 0.432518 10.852798 -0.970792 43 1 0 -1.588970 11.502872 0.395269 44 1 0 -0.928854 11.082232 4.836476 45 1 0 -0.243738 10.104464 6.143917 46 1 0 -0.480480 6.499497 3.616472 47 1 0 -2.253821 6.508273 3.627324 48 1 0 -1.373898 7.424020 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912587 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649891 4.233975 4.798171 0.000000 5 N 5.478328 3.878229 5.597855 2.844137 0.000000 6 N 5.966921 5.181417 6.203038 3.087246 1.352380 7 N 7.662285 5.333598 5.655876 4.496137 2.188510 8 N 2.551514 5.245229 7.419561 2.769261 4.371005 9 N 9.342702 12.664018 13.174818 9.013441 10.137379 10 C 7.245793 5.847599 6.185624 4.064762 2.084073 11 C 6.630792 4.027302 5.250113 3.809366 1.344015 12 C 4.116624 2.997535 5.824503 2.421399 1.448513 13 C 4.044724 2.870360 4.881634 1.406519 2.498771 14 C 2.846714 2.994303 5.875192 2.438406 3.848748 15 C 3.698702 3.805797 5.595824 2.957749 5.055971 16 C 1.735131 4.216572 7.166720 2.940513 4.274555 17 C 1.718676 6.329073 9.533681 4.990694 5.948564 18 C 2.540310 6.336584 8.793462 4.088607 5.349916 19 C 8.188291 11.553492 12.277549 7.984613 9.145319 20 C 3.985199 7.619489 9.496120 4.762898 6.048667 21 C 4.700393 8.699373 10.845644 6.079213 7.033767 22 C 6.072947 9.922682 11.644801 6.964013 7.936006 23 C 6.758912 10.192084 11.232524 6.768066 7.978606 24 C 6.291656 9.293167 9.936086 5.616480 7.124743 25 C 4.977408 7.977660 8.996446 4.482291 6.110462 26 C 5.272014 2.370511 3.620362 2.359419 3.015912 27 C 6.427141 3.618994 2.345918 2.652814 3.658456 28 C 7.589509 4.071031 1.345600 4.035727 4.671484 29 C 7.833572 3.614200 2.349418 4.946731 5.143860 30 C 6.920607 2.343969 3.605362 4.795836 4.706529 31 C 5.607235 1.357382 4.059424 3.682316 3.678110 32 H 8.031461 6.921860 6.834306 4.789878 3.126075 33 H 6.815782 3.428441 5.047752 4.298639 2.133718 34 H 4.126717 4.773929 5.744286 0.976756 3.226575 35 H 2.845943 2.276812 6.219221 3.354606 4.119403 36 H 2.454163 7.241794 10.612196 6.053622 6.876703 37 H 4.424174 8.704504 11.368485 6.578852 7.285095 38 H 6.770029 10.780651 12.690447 7.983548 8.781582 39 H 7.115367 9.736196 9.779964 5.803449 7.450182 40 H 4.918853 7.365165 7.991781 3.636801 5.617922 41 H 6.570411 4.507546 2.585150 2.259023 3.775761 42 H 8.865247 4.503370 2.589682 5.989544 6.111274 43 H 7.355774 2.554364 4.505760 5.762298 5.433471 44 H 4.185626 2.295047 6.138842 3.358725 2.074191 45 H 3.534329 3.822512 6.767257 2.725051 2.042799 46 H 4.195664 4.643422 5.469963 2.619015 5.176615 47 H 3.435520 4.390284 6.570785 3.937689 5.960502 48 H 4.593129 3.474838 4.882231 3.363343 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436828 6.424570 0.000000 9 N 9.142728 11.225008 7.628818 0.000000 10 C 1.317460 1.358414 5.728668 9.908256 0.000000 11 C 2.200894 1.318890 5.661484 11.305729 2.087221 12 C 2.438190 3.602626 3.365135 10.020832 3.475684 13 C 3.302979 4.416529 2.969019 10.004192 4.296505 14 C 4.613321 5.899419 2.476918 10.046569 5.731520 15 C 5.742057 6.935335 3.180479 10.373894 6.785918 16 C 4.721756 6.437774 1.300356 8.885933 5.991422 17 C 6.056112 8.061183 2.302756 7.749728 7.368539 18 C 5.252282 7.373513 1.381613 6.857546 6.554343 19 C 8.217037 10.357908 6.488715 1.157267 9.068158 20 C 5.625575 7.859914 2.467325 5.383989 6.844082 21 C 6.528489 8.775543 3.729651 4.825812 7.701857 22 C 7.243651 9.488796 4.874543 3.504942 8.308157 23 C 7.164735 9.371606 5.086823 2.591442 8.136744 24 C 6.349322 8.516899 4.253990 3.506254 7.325013 25 C 5.527297 7.722183 2.875682 4.827685 6.637712 26 C 4.031301 4.377951 4.429005 11.343446 4.664792 27 C 4.406022 4.487628 5.191673 11.523264 4.790810 28 C 5.488841 5.064303 6.537644 12.839369 5.638460 29 C 6.178726 5.521604 7.207367 13.921173 6.310842 30 C 5.918378 5.428850 6.683419 13.782417 6.215419 31 C 4.911749 4.875569 5.357620 12.558062 5.440451 32 H 2.098082 2.150770 6.349093 9.607407 1.080977 33 H 3.229779 2.145388 6.157785 12.253293 3.146329 34 H 3.235889 5.018516 1.929503 8.155144 4.373633 35 H 5.091607 6.135382 3.316868 10.938080 6.148664 36 H 6.929966 8.955661 3.345055 7.701092 8.226956 37 H 6.898073 9.097845 4.065630 5.629532 8.095647 38 H 8.071095 10.295260 5.830995 3.486234 9.102912 39 H 6.606513 8.662597 4.894171 3.488737 7.462143 40 H 5.122314 7.213179 2.531138 5.640913 6.211041 41 H 4.199262 4.553905 4.943586 10.726040 4.595086 42 H 7.124679 6.246281 8.280080 14.923856 7.134918 43 H 6.711377 6.097355 7.438469 14.688000 6.981562 44 H 3.264295 3.957651 4.076514 10.949337 4.120785 45 H 2.522153 4.181758 2.755636 9.193612 3.747493 46 H 5.637459 6.960734 3.005677 9.656602 6.664932 47 H 6.639163 7.924170 3.473302 10.550673 7.744966 48 H 6.092310 6.951999 4.187285 11.338663 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387881 1.551793 0.000000 14 C 4.799271 2.544999 1.563319 0.000000 15 C 5.895762 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976556 2.526617 1.506870 2.481708 17 C 7.237159 4.808351 4.825879 3.916767 4.665666 18 C 6.682256 4.390943 4.276525 3.673136 4.351135 19 C 10.351956 8.950616 8.926303 8.920865 9.277164 20 C 7.385814 5.362757 5.287021 4.937538 5.489075 21 C 8.364008 6.396537 6.524320 6.143588 6.775145 22 C 9.235689 7.470965 7.588841 7.340808 7.892285 23 C 9.235518 7.660081 7.623388 7.539375 7.942129 24 C 8.358935 6.822867 6.598878 6.600133 6.884955 25 C 7.391465 5.631156 5.347262 5.240381 5.574330 26 C 3.312000 2.515357 1.525467 2.537235 2.998611 27 C 3.731049 3.582970 2.536059 3.621110 3.663300 28 C 4.390885 4.718159 3.805955 4.763976 4.653401 29 C 4.696746 5.075495 4.348072 5.118546 5.093797 30 C 4.365322 4.385767 3.844213 4.417135 4.636447 31 C 3.675485 3.103686 2.557340 3.122549 3.616542 32 H 3.130745 4.462273 5.222129 6.634955 7.636030 33 H 1.080389 2.862036 3.592709 4.875951 5.919944 34 H 4.384484 2.659773 1.930754 2.487758 3.083545 35 H 4.915117 2.739742 2.163999 1.091829 2.153636 36 H 8.160472 5.769446 5.885357 4.952579 5.662282 37 H 8.605957 6.548378 6.812603 6.305923 7.047809 38 H 10.068585 8.329347 8.548133 8.269999 8.869708 39 H 8.607476 7.279390 6.940885 7.076523 7.227930 40 H 6.849152 5.148825 4.635144 4.618615 4.803453 41 H 4.020821 3.828561 2.732591 3.865133 3.816871 42 H 5.526920 6.122381 5.430866 6.168568 6.056904 43 H 5.009388 5.062146 4.689651 5.088549 5.347405 44 H 2.724519 1.089772 2.184637 2.815751 4.227360 45 H 3.298826 1.089333 2.176865 2.736186 4.181811 46 H 6.072206 4.220914 2.782429 2.168840 1.091215 47 H 6.848094 4.711702 3.512104 2.171720 1.091911 48 H 5.883368 4.244958 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027462 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452088 2.418959 23 C 6.320296 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160343 3.753871 2.487028 3.717968 1.398167 26 C 3.869714 6.254572 5.763592 10.293905 6.770145 27 C 4.878027 7.244879 6.564948 10.538141 7.382441 28 C 6.127617 8.532007 7.913569 11.874383 8.759859 29 C 6.575957 8.988992 8.555620 12.916950 9.552388 30 C 5.869604 8.217452 7.963346 12.727862 9.094801 31 C 4.530669 6.859860 6.611975 11.483303 7.765743 32 H 6.776105 7.968584 7.066430 8.861456 7.144882 33 H 5.741006 7.650149 7.229977 11.269680 8.082861 34 H 2.448334 4.198268 3.183706 7.098951 3.787538 35 H 2.120210 4.266230 4.331741 9.798996 5.703155 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820732 2.742287 2.723915 4.581859 2.158092 38 H 6.859418 5.066813 4.644553 2.672308 3.401577 39 H 6.183862 5.870723 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590884 2.147741 41 H 4.900824 7.148289 6.294731 9.783829 6.925963 42 H 7.639238 10.054332 9.631250 13.935244 10.622325 43 H 6.509878 8.772608 8.658955 13.615412 9.865339 44 H 3.390298 5.162748 5.012896 9.863234 6.125603 45 H 2.567130 3.953391 3.546064 8.109813 4.479585 46 H 2.769495 4.793370 4.199235 8.596842 5.102566 47 H 2.685398 4.465286 4.391482 9.444802 5.586430 48 H 3.436862 5.699105 5.407454 10.257619 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034600 9.074347 9.030410 7.929634 6.722198 27 C 8.706908 9.614746 9.372735 8.158683 7.075356 28 C 10.087030 10.996338 10.732078 9.497209 8.436752 29 C 10.841942 11.850217 11.712327 10.532927 9.391960 30 C 10.317993 11.425041 11.449087 10.364587 9.136123 31 C 8.964104 10.093782 10.177026 9.143593 7.884626 32 H 7.911659 8.349627 8.073719 7.316618 6.821345 33 H 9.087914 10.044835 10.102624 9.209421 8.161449 34 H 5.111326 6.001095 5.843997 4.730846 3.544403 35 H 6.797345 8.065863 8.394498 7.543132 6.170683 36 H 2.929072 4.246125 5.260298 5.270805 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269352 9.062946 8.689306 7.422396 6.439960 42 H 11.918755 12.916345 12.750173 11.550401 10.430814 43 H 11.041104 12.200246 12.307984 11.270266 10.009330 44 H 7.080200 8.232707 8.543698 7.774592 6.545572 45 H 5.411002 6.505201 6.800857 6.088264 4.905791 46 H 6.455753 7.444895 7.324874 6.171349 4.940070 47 H 6.781056 7.939139 8.094368 7.132298 5.818798 48 H 7.837393 8.942181 8.944711 7.837467 6.554474 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634991 5.624293 6.446010 7.207821 7.217135 33 H 3.157146 3.669721 4.074490 4.071764 3.605426 34 H 3.200747 3.616816 4.999346 5.880457 5.636594 35 H 2.761570 4.036353 4.988119 5.044745 4.092801 36 H 7.308933 8.320415 9.602254 10.029061 9.213589 37 H 8.333492 9.146136 10.511858 11.152734 10.504675 38 H 10.049761 10.635829 12.019120 12.842925 12.371285 39 H 8.154143 8.199423 9.485691 10.614113 10.587048 40 H 5.908114 6.144775 7.484270 8.489294 8.325896 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736723 3.983703 4.915477 4.970136 4.035683 45 H 3.460783 4.488896 5.708138 6.128151 5.421874 46 H 3.319674 3.649500 4.729402 5.435584 5.219409 47 H 4.008632 4.724917 5.635381 5.959184 5.407618 48 H 2.672431 3.194765 3.928538 4.238831 3.853481 31 32 33 34 35 31 C 0.000000 32 H 6.478627 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004071 4.964431 0.000000 35 H 2.826503 7.126601 4.787628 3.488937 0.000000 36 H 7.858764 8.777883 8.578469 5.238593 5.210597 37 H 9.129086 8.372566 9.263779 5.639248 6.806680 38 H 11.024700 9.101908 10.881007 7.023352 8.932361 39 H 9.441612 7.364110 9.483595 5.015683 8.082011 40 H 7.132776 6.461925 7.580669 2.761172 5.632133 41 H 3.363317 5.285640 4.228063 3.181217 4.520389 42 H 3.383823 7.987958 4.836153 6.933093 6.051102 43 H 2.132349 8.003785 4.109335 6.554702 4.561178 44 H 2.796552 5.157872 2.684936 3.642911 2.565386 45 H 4.097464 4.597675 3.787435 2.557343 3.027420 46 H 4.243300 7.408117 6.250053 2.659225 3.059987 47 H 4.430734 8.591762 6.841204 3.889452 2.515438 48 H 3.071875 7.889218 5.747747 3.759631 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708829 2.456551 0.000000 39 H 6.282355 4.951177 4.297159 0.000000 40 H 4.743923 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819880 10.106356 7.360466 5.463442 42 H 11.090375 12.235025 13.914213 11.590686 9.507948 43 H 9.719727 11.143859 13.114562 11.545672 9.241612 44 H 6.058428 7.090642 9.037105 8.289169 6.108434 45 H 4.861880 5.513425 7.321446 6.658331 4.598235 46 H 5.801135 6.886456 8.469183 6.398306 4.060811 47 H 5.352439 6.962337 8.867702 7.551725 5.161254 48 H 6.692331 8.111157 9.929693 8.105108 5.719166 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474232 5.969116 4.509658 0.000000 45 H 4.571744 7.185848 6.067301 1.770541 0.000000 46 H 3.490891 6.389664 6.052988 4.763498 4.409060 47 H 4.893821 6.872699 5.986170 4.913114 4.827656 48 H 3.557318 5.134218 4.548552 4.419581 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724436 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750503868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000002 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2042 974. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1282 221. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000186 0.000000334 0.000000041 2 9 0.000000325 0.000000815 0.000000446 3 9 -0.000000015 0.000000563 0.000000050 4 8 0.000000016 -0.000000007 -0.000000034 5 7 0.000000399 -0.000000113 0.000000229 6 7 0.000000399 -0.000000236 0.000000505 7 7 0.000000680 -0.000000288 0.000000667 8 7 -0.000000178 0.000000006 -0.000000120 9 7 -0.000000512 -0.000001628 -0.000000850 10 6 0.000000636 -0.000000522 0.000000346 11 6 0.000000518 0.000000011 0.000000657 12 6 0.000000304 0.000000043 0.000000320 13 6 -0.000000012 0.000000341 0.000000114 14 6 -0.000000084 0.000000467 -0.000000016 15 6 -0.000000314 0.000000657 -0.000000147 16 6 0.000000092 0.000000204 0.000000073 17 6 -0.000000154 -0.000000041 -0.000000163 18 6 -0.000000127 -0.000000129 -0.000000315 19 6 -0.000000391 -0.000001448 -0.000000679 20 6 -0.000000240 -0.000000515 -0.000000329 21 6 -0.000000199 -0.000000674 -0.000000362 22 6 -0.000000270 -0.000001002 -0.000000481 23 6 -0.000000375 -0.000001085 -0.000000623 24 6 -0.000000395 -0.000000898 -0.000000570 25 6 -0.000000378 -0.000000618 -0.000000481 26 6 0.000000094 0.000000490 0.000000225 27 6 0.000000069 0.000000411 0.000000076 28 6 -0.000000038 0.000000672 0.000000223 29 6 0.000000178 0.000000889 0.000000303 30 6 0.000000262 0.000000954 0.000000422 31 6 0.000000112 0.000000834 0.000000386 32 1 0.000000566 -0.000000720 0.000000415 33 1 0.000000612 0.000000245 0.000000626 34 1 -0.000000071 -0.000000099 -0.000000085 35 1 0.000000000 0.000000654 0.000000161 36 1 -0.000000135 -0.000000078 -0.000000154 37 1 -0.000000124 -0.000000625 -0.000000240 38 1 -0.000000239 -0.000001147 -0.000000458 39 1 -0.000000471 -0.000000987 -0.000000688 40 1 -0.000000357 -0.000000451 -0.000000463 41 1 -0.000000084 0.000000235 -0.000000036 42 1 0.000000155 0.000001050 0.000000395 43 1 0.000000321 0.000001164 0.000000566 44 1 0.000000395 0.000000344 0.000000427 45 1 0.000000282 -0.000000034 0.000000306 46 1 -0.000000386 0.000000435 -0.000000304 47 1 -0.000000398 0.000000734 -0.000000243 48 1 -0.000000284 0.000000793 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001628 RMS 0.000000491 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 0.000000039 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 24 DE= 1.64D-11 DEPred=-6.08D-11 R=-2.69D-01 Trust test=-2.69D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00247 0.00270 0.00309 0.00395 0.00793 Eigenvalues --- 0.00974 0.01109 0.01298 0.01394 0.01636 Eigenvalues --- 0.01812 0.01884 0.02028 0.02115 0.02124 Eigenvalues --- 0.02175 0.02186 0.02212 0.02219 0.02223 Eigenvalues --- 0.02236 0.02238 0.02249 0.02258 0.02265 Eigenvalues --- 0.02276 0.02296 0.02301 0.02324 0.02375 Eigenvalues --- 0.02450 0.02507 0.02560 0.03252 0.04423 Eigenvalues --- 0.04659 0.04934 0.05146 0.05399 0.05521 Eigenvalues --- 0.05605 0.05966 0.06687 0.06837 0.07080 Eigenvalues --- 0.07475 0.08489 0.08515 0.09550 0.12677 Eigenvalues --- 0.15020 0.15621 0.15747 0.15969 0.15994 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16025 0.16046 0.16168 0.17102 0.17356 Eigenvalues --- 0.18807 0.19365 0.20745 0.22034 0.22144 Eigenvalues --- 0.22503 0.22988 0.23267 0.23398 0.23759 Eigenvalues --- 0.24116 0.24511 0.24750 0.24901 0.24990 Eigenvalues --- 0.25000 0.25333 0.25729 0.25848 0.26505 Eigenvalues --- 0.27543 0.29021 0.29530 0.30279 0.30702 Eigenvalues --- 0.32756 0.33270 0.33895 0.34556 0.34679 Eigenvalues --- 0.34722 0.34947 0.34960 0.35099 0.35482 Eigenvalues --- 0.35532 0.35565 0.35585 0.35601 0.35645 Eigenvalues --- 0.35812 0.35929 0.36079 0.36245 0.36539 Eigenvalues --- 0.38619 0.40414 0.40593 0.42370 0.42726 Eigenvalues --- 0.43264 0.43635 0.46010 0.46111 0.46674 Eigenvalues --- 0.46945 0.47080 0.47287 0.47722 0.47887 Eigenvalues --- 0.48451 0.48845 0.49331 0.51462 0.52070 Eigenvalues --- 0.52633 0.53153 0.53980 0.55808 0.59904 Eigenvalues --- 0.64530 0.66823 1.30832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.23221068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84079 0.15921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 -0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 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0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 -0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.746104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977010 7.926765 6.671597 2 9 0 -1.995470 10.816294 2.821817 3 9 0 2.361787 9.384839 -0.060045 4 8 0 1.085297 8.420440 4.463555 5 7 0 1.126580 11.194113 5.091346 6 7 0 2.136241 10.915689 5.946914 7 7 0 2.712306 12.610436 4.572618 8 7 0 -0.491014 7.381822 6.489711 9 7 0 3.766937 4.254414 11.993167 10 6 0 3.059185 11.788203 5.596775 11 6 0 1.491622 12.203742 4.282786 12 6 0 -0.102517 10.427936 5.113348 13 6 0 -0.055456 9.191601 4.176693 14 6 0 -1.349967 8.337168 4.372015 15 6 0 -1.364799 7.114928 3.443280 16 6 0 -1.476352 7.878740 5.801885 17 6 0 -2.193030 7.230518 8.033385 18 6 0 -0.873613 7.014395 7.765433 19 6 0 2.984407 4.723157 11.280992 20 6 0 0.121738 6.432064 8.682925 21 6 0 -0.114310 6.373269 10.060593 22 6 0 0.817881 5.811692 10.914939 23 6 0 2.013770 5.303426 10.398943 24 6 0 2.264816 5.364310 9.025747 25 6 0 1.323503 5.925058 8.179361 26 6 0 0.066498 9.650689 2.727067 27 6 0 1.175794 9.299308 1.962190 28 6 0 1.278326 9.739983 0.654535 29 6 0 0.313164 10.529156 0.055917 30 6 0 -0.798742 10.887123 0.807613 31 6 0 -0.898471 10.445636 2.113514 32 1 0 4.014105 11.838662 6.100852 33 1 0 0.844459 12.606681 3.517239 34 1 0 0.922080 7.982241 5.321107 35 1 0 -2.207823 8.970843 4.138289 36 1 0 -2.743221 7.005207 8.934115 37 1 0 -1.027533 6.784358 10.475249 38 1 0 0.628423 5.772114 11.981177 39 1 0 3.192600 4.970530 8.627368 40 1 0 1.512935 5.967245 7.114071 41 1 0 1.952791 8.684024 2.394457 42 1 0 0.432516 10.852798 -0.970793 43 1 0 -1.588971 11.502876 0.395268 44 1 0 -0.928850 11.082240 4.836469 45 1 0 -0.243748 10.104468 6.143915 46 1 0 -0.480487 6.499501 3.616466 47 1 0 -2.253829 6.508278 3.627323 48 1 0 -1.373908 7.424028 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912597 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478340 3.878235 5.597859 2.844132 0.000000 6 N 5.966923 5.181423 6.203057 3.087249 1.352380 7 N 7.662297 5.333611 5.655873 4.496122 2.188510 8 N 2.551514 5.245229 7.419558 2.769258 4.370995 9 N 9.342702 12.664015 13.174810 9.013436 10.137359 10 C 7.245798 5.847609 6.185639 4.064757 2.084073 11 C 6.630809 4.027314 5.250102 3.809351 1.344015 12 C 4.116638 2.997534 5.824503 2.421399 1.448513 13 C 4.044730 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698694 3.805794 5.595822 2.957751 5.055971 16 C 1.735132 4.216575 7.166719 2.940512 4.274554 17 C 1.718676 6.329080 9.533680 4.990694 5.948570 18 C 2.540310 6.336587 8.793459 4.088606 5.349912 19 C 8.188291 11.553490 12.277542 7.984608 9.145300 20 C 3.985199 7.619490 9.496116 4.762895 6.048658 21 C 4.700393 8.699375 10.845641 6.079211 7.033759 22 C 6.072947 9.922682 11.644797 6.964011 7.935994 23 C 6.758912 10.192082 11.232518 6.768062 7.978589 24 C 6.291656 9.293164 9.936079 5.616475 7.124724 25 C 4.977408 7.977659 8.996439 4.482286 6.110446 26 C 5.272018 2.370511 3.620362 2.359418 3.015915 27 C 6.427143 3.618994 2.345918 2.652814 3.658459 28 C 7.589511 4.071031 1.345600 4.035726 4.671489 29 C 7.833576 3.614200 2.349418 4.946731 5.143866 30 C 6.920613 2.343969 3.605362 4.795836 4.706536 31 C 5.607242 1.357382 4.059424 3.682316 3.678115 32 H 8.031461 6.921871 6.834328 4.789875 3.126075 33 H 6.815806 3.428454 5.047723 4.298620 2.133718 34 H 4.126719 4.773930 5.744286 0.976756 3.226566 35 H 2.845944 2.276814 6.219223 3.354606 4.119404 36 H 2.454163 7.241803 10.612195 6.053623 6.876712 37 H 4.424175 8.704507 11.368483 6.578852 7.285092 38 H 6.770030 10.780651 12.690443 7.983546 8.781572 39 H 7.115367 9.736192 9.779955 5.803442 7.450159 40 H 4.918852 7.365163 7.991773 3.636795 5.617903 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865251 4.503370 2.589682 5.989543 6.111280 43 H 7.355782 2.554364 4.505760 5.762298 5.433479 44 H 4.185651 2.295045 6.138836 3.358725 2.074192 45 H 3.534340 3.822507 6.767259 2.725055 2.042799 46 H 4.195656 4.643419 5.469957 2.619016 5.176612 47 H 3.435506 4.390283 6.570783 3.937691 5.960501 48 H 4.593122 3.474833 4.882230 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436813 6.424554 0.000000 9 N 9.142699 11.224967 7.628818 0.000000 10 C 1.317460 1.358414 5.728650 9.908215 0.000000 11 C 2.200894 1.318890 5.661473 11.305700 2.087221 12 C 2.438190 3.602626 3.365133 10.020826 3.475684 13 C 3.302983 4.416525 2.969017 10.004188 4.296505 14 C 4.613320 5.899417 2.476918 10.046569 5.731517 15 C 5.742060 6.935329 3.180483 10.373901 6.785917 16 C 4.721749 6.437770 1.300355 8.885933 5.991415 17 C 6.056107 8.061187 2.302756 7.749728 7.368535 18 C 5.252269 7.373503 1.381613 6.857546 6.554328 19 C 8.217009 10.357870 6.488715 1.157267 9.068119 20 C 5.625556 7.859894 2.467325 5.383989 6.844059 21 C 6.528470 8.775527 3.729650 4.825813 7.701834 22 C 7.243628 9.488773 4.874542 3.504942 8.308129 23 C 7.164709 9.371574 5.086822 2.591443 8.136709 24 C 6.349296 8.516862 4.253990 3.506255 7.324975 25 C 5.527274 7.722152 2.875682 4.827685 6.637680 26 C 4.031312 4.377951 4.429003 11.343441 4.664800 27 C 4.406037 4.487624 5.191670 11.523258 4.790821 28 C 5.488859 5.064304 6.537642 12.839363 5.638475 29 C 6.178743 5.521612 7.207365 13.921167 6.310858 30 C 5.918392 5.428861 6.683418 13.782412 6.215434 31 C 4.911760 4.875578 5.357619 12.558058 5.440462 32 H 2.098082 2.150770 6.349073 9.607356 1.080977 33 H 3.229779 2.145388 6.157778 12.253269 3.146329 34 H 3.235883 5.018499 1.929501 8.155139 4.373620 35 H 5.091605 6.135384 3.316867 10.938079 6.148664 36 H 6.929964 8.955670 3.345055 7.701092 8.226956 37 H 6.898057 9.097836 4.065629 5.629532 8.095631 38 H 8.071073 10.295239 5.830995 3.486234 9.102885 39 H 6.606485 8.662553 4.894171 3.488738 7.462101 40 H 5.122291 7.213145 2.531139 5.640913 6.211009 41 H 4.199277 4.553895 4.943582 10.726034 4.595092 42 H 7.124697 6.246290 8.280079 14.923850 7.134937 43 H 6.711390 6.097370 7.438469 14.687995 6.981578 44 H 3.264293 3.957653 4.076518 10.949335 4.120785 45 H 2.522150 4.181758 2.755634 9.193611 3.747491 46 H 5.637461 6.960724 3.005683 9.656612 6.664928 47 H 6.639163 7.924165 3.473307 10.550681 7.744963 48 H 6.092316 6.951997 4.187289 11.338670 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387876 1.551793 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895756 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976559 2.526618 1.506870 2.481707 17 C 7.237169 4.808362 4.825883 3.916767 4.665661 18 C 6.682252 4.390946 4.276525 3.673136 4.351136 19 C 10.351930 8.950611 8.926300 8.920865 9.277170 20 C 7.385803 5.362757 5.287019 4.937538 5.489078 21 C 8.364000 6.396538 6.524320 6.143588 6.775147 22 C 9.235676 7.470964 7.588839 7.340808 7.892288 23 C 9.235495 7.660077 7.623385 7.539375 7.942135 24 C 8.358908 6.822861 6.598874 6.600133 6.884962 25 C 7.391443 5.631152 5.347259 5.240381 5.574336 26 C 3.311996 2.515356 1.525467 2.537235 2.998609 27 C 3.731038 3.582970 2.536059 3.621109 3.663298 28 C 4.390878 4.718159 3.805955 4.763976 4.653399 29 C 4.696746 5.075495 4.348072 5.118546 5.093794 30 C 4.365327 4.385766 3.844213 4.417135 4.636444 31 C 3.675490 3.103686 2.557340 3.122549 3.616539 32 H 3.130745 4.462273 5.222130 6.634953 7.636030 33 H 1.080389 2.862037 3.592700 4.875950 5.919936 34 H 4.384468 2.659772 1.930754 2.487759 3.083550 35 H 4.915121 2.739740 2.163999 1.091829 2.153637 36 H 8.160486 5.769459 5.885361 4.952579 5.662276 37 H 8.605956 6.548382 6.812604 6.305922 7.047810 38 H 10.068574 8.329347 8.548132 8.269999 8.869711 39 H 8.607443 7.279382 6.940880 7.076524 7.227939 40 H 6.849126 5.148820 4.635139 4.618616 4.803461 41 H 4.020806 3.828562 2.732591 3.865132 3.816869 42 H 5.526920 6.122381 5.430866 6.168568 6.056901 43 H 5.009397 5.062145 4.689651 5.088550 5.347402 44 H 2.724522 1.089772 2.184637 2.815755 4.227362 45 H 3.298828 1.089333 2.176866 2.736183 4.181810 46 H 6.072196 4.220914 2.782428 2.168840 1.091215 47 H 6.848090 4.711702 3.512103 2.171720 1.091911 48 H 5.883363 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452089 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254575 5.763592 10.293901 6.770144 27 C 4.878026 7.244879 6.564947 10.538135 7.382438 28 C 6.127616 8.532007 7.913567 11.874378 8.759856 29 C 6.575957 8.988994 8.555620 12.916945 9.552386 30 C 5.869606 8.217456 7.963347 12.727858 9.094800 31 C 4.530671 6.859864 6.611976 11.483299 7.765742 32 H 6.776096 7.968576 7.066411 8.861408 7.144853 33 H 5.741009 7.650166 7.229978 11.269658 8.082854 34 H 2.448333 4.198268 3.183705 7.098947 3.787535 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742289 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644553 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021837 2.686338 4.590884 2.147741 41 H 4.900822 7.148287 6.294728 9.783823 6.925959 42 H 7.639238 10.054334 9.631250 13.935239 10.622323 43 H 6.509880 8.772613 8.658956 13.615408 9.865339 44 H 3.390308 5.162768 5.012907 9.863234 6.125609 45 H 2.567131 3.953401 3.546069 8.109812 4.479588 46 H 2.769494 4.793366 4.199237 8.596851 5.102571 47 H 2.685397 4.465278 4.391481 9.444809 5.586434 48 H 3.436861 5.699101 5.407455 10.257626 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034599 9.074345 9.030406 7.929629 6.722194 27 C 8.706906 9.614743 9.372730 8.158677 7.075350 28 C 10.087028 10.996335 10.732073 9.497203 8.436747 29 C 10.841941 11.850214 11.712322 10.532921 9.391956 30 C 10.317993 11.425040 11.449083 10.364583 9.136120 31 C 8.964104 10.093780 10.177023 9.143589 7.884624 32 H 7.911630 8.349590 8.073675 7.316574 6.821308 33 H 9.087912 10.044827 10.102606 9.209398 8.161430 34 H 5.111324 6.001092 5.843993 4.730841 3.544398 35 H 6.797343 8.065861 8.394497 7.543131 6.170683 36 H 2.929073 4.246126 5.260298 5.270804 4.274882 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269349 9.062942 8.689300 7.422389 6.439953 42 H 11.918754 12.916342 12.750168 11.550396 10.430810 43 H 11.041105 12.200245 12.307982 11.270262 10.009328 44 H 7.080208 8.232712 8.543700 7.774591 6.545573 45 H 5.411005 6.505203 6.800857 6.088263 4.905791 46 H 6.455757 7.444901 7.324882 6.171358 4.940078 47 H 6.781057 7.939143 8.094375 7.132306 5.818805 48 H 7.837395 8.942184 8.944717 7.837474 6.554480 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635002 5.624308 6.446030 7.207843 7.217153 33 H 3.157132 3.669697 4.074466 4.071749 3.605422 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092804 36 H 7.308936 8.320416 9.602255 10.029064 9.213594 37 H 8.333492 9.146136 10.511857 11.152734 10.504677 38 H 10.049759 10.635826 12.019117 12.842923 12.371284 39 H 8.154137 8.199415 9.485684 10.614106 10.587042 40 H 5.908109 6.144769 7.484264 8.489289 8.325892 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983698 4.915471 4.970129 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421871 46 H 3.319670 3.649495 4.729396 5.435579 5.219403 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194765 3.928537 4.238828 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478641 0.000000 33 H 3.111007 4.160716 0.000000 34 H 4.435242 5.004058 4.964414 0.000000 35 H 2.826505 7.126599 4.787634 3.488938 0.000000 36 H 7.858770 8.777877 8.578491 5.238594 5.210598 37 H 9.129088 8.372542 9.263784 5.639247 6.806678 38 H 11.024699 9.101872 10.881002 7.023349 8.932360 39 H 9.441607 7.364061 9.483564 5.015678 8.082011 40 H 7.132772 6.461889 7.580645 2.761166 5.632133 41 H 3.363317 5.285652 4.228035 3.181216 4.520390 42 H 3.383823 7.987982 4.836139 6.933093 6.051105 43 H 2.132349 8.003804 4.109339 6.554703 4.561181 44 H 2.796547 5.157872 2.684942 3.642912 2.565389 45 H 4.097462 4.597673 3.787438 2.557346 3.027413 46 H 4.243296 7.408115 6.250038 2.659231 3.059987 47 H 4.430733 8.591759 6.841200 3.889456 2.515438 48 H 3.071872 7.889224 5.747737 3.759637 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708830 2.456551 0.000000 39 H 6.282354 4.951177 4.297159 0.000000 40 H 4.743922 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819879 10.106352 7.360457 5.463434 42 H 11.090378 12.235025 13.914211 11.590679 9.507942 43 H 9.719734 11.143861 13.114562 11.545667 9.241609 44 H 6.058452 7.090653 9.037111 8.289165 6.108433 45 H 4.861893 5.513430 7.321448 6.658329 4.598234 46 H 5.801129 6.886458 8.469189 6.398317 4.060821 47 H 5.352429 6.962336 8.867705 7.551735 5.161263 48 H 6.692326 8.111157 9.929696 8.105117 5.719173 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969109 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490886 6.389657 6.052983 4.763499 4.409062 47 H 4.893820 6.872698 5.986169 4.913117 4.827654 48 H 3.557320 5.134215 4.548548 4.419580 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753033403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000011 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3130 1657. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3624 724. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000061 0.000000398 0.000000006 2 9 0.000000301 0.000000816 0.000000454 3 9 -0.000000028 0.000000581 0.000000059 4 8 -0.000000085 0.000000056 -0.000000028 5 7 0.000000485 -0.000000055 0.000000413 6 7 0.000000486 -0.000000493 0.000000228 7 7 0.000000578 -0.000000097 0.000000670 8 7 -0.000000187 -0.000000077 -0.000000268 9 7 -0.000000452 -0.000001704 -0.000000787 10 6 0.000000517 -0.000000554 0.000000450 11 6 0.000000578 0.000000026 0.000000590 12 6 0.000000246 0.000000090 0.000000324 13 6 0.000000099 0.000000305 0.000000099 14 6 -0.000000083 0.000000383 0.000000094 15 6 -0.000000282 0.000000636 -0.000000171 16 6 -0.000000186 0.000000319 -0.000000139 17 6 -0.000000153 0.000000046 -0.000000138 18 6 -0.000000202 -0.000000231 -0.000000079 19 6 -0.000000589 -0.000001294 -0.000000866 20 6 -0.000000210 -0.000000493 -0.000000339 21 6 -0.000000178 -0.000000688 -0.000000308 22 6 -0.000000150 -0.000001041 -0.000000501 23 6 -0.000000346 -0.000001122 -0.000000564 24 6 -0.000000418 -0.000000929 -0.000000474 25 6 -0.000000288 -0.000000647 -0.000000453 26 6 0.000000066 0.000000519 0.000000184 27 6 -0.000000005 0.000000464 0.000000103 28 6 0.000000039 0.000000632 0.000000211 29 6 0.000000138 0.000000914 0.000000315 30 6 0.000000227 0.000000962 0.000000439 31 6 0.000000246 0.000000726 0.000000388 32 1 0.000000585 -0.000000715 0.000000413 33 1 0.000000606 0.000000238 0.000000690 34 1 -0.000000091 -0.000000077 -0.000000110 35 1 0.000000044 0.000000627 0.000000168 36 1 -0.000000122 -0.000000052 -0.000000127 37 1 -0.000000134 -0.000000590 -0.000000242 38 1 -0.000000239 -0.000001124 -0.000000492 39 1 -0.000000511 -0.000001005 -0.000000693 40 1 -0.000000375 -0.000000469 -0.000000483 41 1 -0.000000079 0.000000247 -0.000000039 42 1 0.000000166 0.000001054 0.000000378 43 1 0.000000318 0.000001159 0.000000553 44 1 0.000000401 0.000000292 0.000000483 45 1 0.000000309 0.000000019 0.000000285 46 1 -0.000000415 0.000000439 -0.000000318 47 1 -0.000000400 0.000000727 -0.000000256 48 1 -0.000000287 0.000000784 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001704 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000060 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= 4.09D-12 DEPred=-5.75D-12 R=-7.12D-01 Trust test=-7.12D-01 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00294 0.00387 0.00409 0.00795 Eigenvalues --- 0.00969 0.01113 0.01287 0.01378 0.01639 Eigenvalues --- 0.01813 0.01884 0.02029 0.02114 0.02124 Eigenvalues --- 0.02176 0.02186 0.02212 0.02219 0.02223 Eigenvalues --- 0.02237 0.02239 0.02247 0.02259 0.02265 Eigenvalues --- 0.02276 0.02296 0.02301 0.02326 0.02358 Eigenvalues --- 0.02449 0.02510 0.02555 0.03262 0.04413 Eigenvalues --- 0.04626 0.04959 0.05156 0.05400 0.05523 Eigenvalues --- 0.05609 0.05978 0.06688 0.06836 0.07004 Eigenvalues --- 0.07359 0.08487 0.08513 0.09558 0.12641 Eigenvalues --- 0.15174 0.15621 0.15740 0.15960 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16023 0.16049 0.16197 0.17080 0.17345 Eigenvalues --- 0.18881 0.19336 0.20854 0.22036 0.22113 Eigenvalues --- 0.22566 0.22988 0.23225 0.23428 0.23772 Eigenvalues --- 0.24109 0.24499 0.24716 0.24877 0.24995 Eigenvalues --- 0.25001 0.25275 0.25788 0.25877 0.26404 Eigenvalues --- 0.27488 0.29065 0.29535 0.30261 0.30751 Eigenvalues --- 0.32766 0.33308 0.33955 0.34559 0.34689 Eigenvalues --- 0.34727 0.34941 0.34947 0.35080 0.35489 Eigenvalues --- 0.35532 0.35566 0.35588 0.35600 0.35651 Eigenvalues --- 0.35814 0.35931 0.36069 0.36256 0.36539 Eigenvalues --- 0.38611 0.40394 0.40507 0.42407 0.42722 Eigenvalues --- 0.43204 0.43577 0.45993 0.46115 0.46662 Eigenvalues --- 0.47051 0.47123 0.47316 0.47664 0.47823 Eigenvalues --- 0.48466 0.48856 0.49511 0.51443 0.52068 Eigenvalues --- 0.52613 0.53127 0.53983 0.55782 0.59884 Eigenvalues --- 0.64501 0.66982 1.30748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.34540186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08321030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 -0.00000 2.54281 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 0.00000 -0.00000 -0.00000 1.91231 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 -0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.14012 -0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 -0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 -0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11359 0.00000 0.00000 0.00001 0.00001 3.11359 D3 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00691 D4 -3.11407 -0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25994 -0.00000 0.00000 0.00000 0.00000 1.25994 D6 -0.84858 0.00000 0.00000 0.00000 0.00000 -0.84857 D7 -2.94678 0.00000 0.00000 0.00000 0.00000 -2.94677 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 0.00000 0.00000 0.00001 0.00001 3.11699 D10 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D11 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0.00000 0.00000 0.00000 -3.14122 D30 0.91992 0.00000 0.00000 0.00002 0.00002 0.91994 D31 3.03582 0.00000 0.00000 0.00002 0.00002 3.03584 D32 -1.12895 0.00000 0.00000 0.00002 0.00002 -1.12893 D33 3.04687 0.00000 0.00000 0.00002 0.00002 3.04690 D34 -1.12041 0.00000 0.00000 0.00002 0.00002 -1.12039 D35 0.99801 0.00000 0.00000 0.00002 0.00002 0.99803 D36 -1.14584 0.00000 0.00000 0.00002 0.00002 -1.14582 D37 0.97006 0.00000 0.00000 0.00002 0.00002 0.97008 D38 3.08848 0.00000 0.00000 0.00002 0.00002 3.08850 D39 -1.05190 -0.00000 0.00000 0.00001 0.00001 -1.05189 D40 1.07795 0.00000 0.00000 0.00001 0.00001 1.07796 D41 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13992 D42 3.12062 0.00000 0.00000 0.00001 0.00001 3.12063 D43 -1.03271 0.00000 0.00000 0.00001 0.00001 -1.03270 D44 1.03260 0.00000 0.00000 0.00001 0.00001 1.03260 D45 1.01067 -0.00000 0.00000 0.00001 0.00001 1.01068 D46 3.14052 0.00000 0.00000 0.00001 0.00001 3.14053 D47 -1.07735 -0.00000 0.00000 0.00001 0.00001 -1.07734 D48 -0.01145 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0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D124 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.097987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976994 7.926809 6.671611 2 9 0 -1.995462 10.816286 2.821820 3 9 0 2.361795 9.384842 -0.060046 4 8 0 1.085308 8.420431 4.463553 5 7 0 1.126578 11.194123 5.091329 6 7 0 2.136274 10.915693 5.946853 7 7 0 2.712252 12.610505 4.572602 8 7 0 -0.491011 7.381808 6.489711 9 7 0 3.766908 4.254364 11.993172 10 6 0 3.059184 11.788243 5.596717 11 6 0 1.491569 12.203792 4.282794 12 6 0 -0.102505 10.427927 5.113351 13 6 0 -0.055445 9.191594 4.176693 14 6 0 -1.349955 8.337160 4.372015 15 6 0 -1.364783 7.114916 3.443286 16 6 0 -1.476344 7.878742 5.801887 17 6 0 -2.193019 7.230560 8.033400 18 6 0 -0.873609 7.014403 7.765441 19 6 0 2.984385 4.723117 11.280997 20 6 0 0.121736 6.432060 8.682932 21 6 0 -0.114315 6.373261 10.060599 22 6 0 0.817869 5.811672 10.914945 23 6 0 2.013755 5.303399 10.398948 24 6 0 2.264804 5.364287 9.025754 25 6 0 1.323497 5.925047 8.179368 26 6 0 0.066507 9.650684 2.727067 27 6 0 1.175804 9.299306 1.962190 28 6 0 1.278334 9.739983 0.654535 29 6 0 0.313170 10.529154 0.055918 30 6 0 -0.798737 10.887118 0.807614 31 6 0 -0.898464 10.445630 2.113515 32 1 0 4.014119 11.838707 6.100764 33 1 0 0.844369 12.606743 3.517285 34 1 0 0.922090 7.982229 5.321103 35 1 0 -2.207812 8.970833 4.138283 36 1 0 -2.743209 7.005272 8.934137 37 1 0 -1.027536 6.784354 10.475256 38 1 0 0.628408 5.772091 11.981181 39 1 0 3.192586 4.970501 8.627375 40 1 0 1.512932 5.967235 7.114079 41 1 0 1.952802 8.684023 2.394456 42 1 0 0.432520 10.852797 -0.970792 43 1 0 -1.588967 11.502869 0.395271 44 1 0 -0.928853 11.082219 4.836488 45 1 0 -0.243716 10.104454 6.143919 46 1 0 -0.480473 6.499489 3.616479 47 1 0 -2.253815 6.508267 3.627327 48 1 0 -1.373888 7.424011 2.396782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912573 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649890 4.233975 4.798172 0.000000 5 N 5.478315 3.878217 5.597850 2.844147 0.000000 6 N 5.966926 5.181405 6.202999 3.087238 1.352379 7 N 7.662268 5.333575 5.655894 4.496171 2.188510 8 N 2.551514 5.245230 7.419566 2.769266 4.371019 9 N 9.342702 12.664021 13.174833 9.013450 10.137408 10 C 7.245792 5.847581 6.185601 4.064776 2.084073 11 C 6.630767 4.027282 5.250146 3.809401 1.344015 12 C 4.116606 2.997536 5.824503 2.421399 1.448513 13 C 4.044718 2.870361 4.881634 1.406519 2.498772 14 C 2.846715 2.994303 5.875193 2.438405 3.848749 15 C 3.698713 3.805801 5.595828 2.957746 5.055973 16 C 1.735131 4.216568 7.166722 2.940514 4.274558 17 C 1.718676 6.329062 9.533684 4.990695 5.948558 18 C 2.540309 6.336580 8.793467 4.088611 5.349923 19 C 8.188291 11.553495 12.277563 7.984621 9.145345 20 C 3.985199 7.619488 9.496128 4.762904 6.048682 21 C 4.700392 8.699374 10.845654 6.079222 7.033788 22 C 6.072946 9.922684 11.644813 6.964023 7.936030 23 C 6.758912 10.192086 11.232536 6.768074 7.978629 24 C 6.291657 9.293167 9.936097 5.616485 7.124762 25 C 4.977409 7.977658 8.996454 4.482294 6.110476 26 C 5.272008 2.370511 3.620362 2.359419 3.015906 27 C 6.427140 3.618994 2.345918 2.652815 3.658451 28 C 7.589507 4.071031 1.345600 4.035727 4.671477 29 C 7.833567 3.614200 2.349418 4.946731 5.143849 30 C 6.920598 2.343969 3.605362 4.795837 4.706517 31 C 5.607226 1.357383 4.059424 3.682316 3.678099 32 H 8.031467 6.921841 6.834267 4.789886 3.126074 33 H 6.815744 3.428418 5.047823 4.298683 2.133718 34 H 4.126717 4.773929 5.744287 0.976756 3.226588 35 H 2.845941 2.276810 6.219218 3.354605 4.119401 36 H 2.454162 7.241780 10.612198 6.053622 6.876693 37 H 4.424172 8.704507 11.368495 6.578863 7.285117 38 H 6.770027 10.780654 12.690459 7.983559 8.781610 39 H 7.115369 9.736195 9.779974 5.803452 7.450199 40 H 4.918855 7.365161 7.991787 3.636801 5.617930 41 H 6.570412 4.507546 2.585150 2.259024 3.775761 42 H 8.865242 4.503370 2.589682 5.989544 6.111263 43 H 7.355764 2.554364 4.505760 5.762298 5.433459 44 H 4.185590 2.295052 6.138852 3.358725 2.074190 45 H 3.534317 3.822520 6.767253 2.725045 2.042800 46 H 4.195675 4.643426 5.469972 2.619012 5.176619 47 H 3.435537 4.390286 6.570788 3.937687 5.960503 48 H 4.593138 3.474844 4.882232 3.363337 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436852 6.424598 0.000000 9 N 9.142770 11.225073 7.628819 0.000000 10 C 1.317460 1.358414 5.728699 9.908322 0.000000 11 C 2.200894 1.318890 5.661504 11.305773 2.087221 12 C 2.438191 3.602626 3.365136 10.020837 3.475684 13 C 3.302971 4.416542 2.969023 10.004198 4.296507 14 C 4.613322 5.899427 2.476917 10.046570 5.731525 15 C 5.742052 6.935349 3.180474 10.373889 6.785922 16 C 4.721768 6.437783 1.300356 8.885934 5.991436 17 C 6.056126 8.061179 2.302756 7.749728 7.368550 18 C 5.252306 7.373532 1.381613 6.857546 6.554370 19 C 8.217078 10.357968 6.488716 1.157267 9.068221 20 C 5.625607 7.859947 2.467326 5.383989 6.844123 21 C 6.528533 8.775580 3.729653 4.825812 7.701907 22 C 7.243697 9.488842 4.874545 3.504942 8.308215 23 C 7.164775 9.371659 5.086823 2.591442 8.136802 24 C 6.349350 8.516950 4.253989 3.506255 7.325062 25 C 5.527321 7.722224 2.875680 4.827685 6.637753 26 C 4.031278 4.377956 4.429008 11.343454 4.664779 27 C 4.405990 4.487645 5.191678 11.523276 4.790795 28 C 5.488806 5.064313 6.537649 12.839382 5.638437 29 C 6.178693 5.521599 7.207370 13.921183 6.310813 30 C 5.918351 5.428834 6.683421 13.782426 6.215391 31 C 4.911728 4.875557 5.357622 12.558069 5.440430 32 H 2.098082 2.150770 6.349128 9.607489 1.080977 33 H 3.229779 2.145388 6.157800 12.253332 3.146329 34 H 3.235894 5.018552 1.929509 8.155151 4.373657 35 H 5.091609 6.135378 3.316869 10.938082 6.148664 36 H 6.929979 8.955651 3.345055 7.701092 8.226965 37 H 6.898122 9.097877 4.065634 5.629531 8.095698 38 H 8.071147 10.295308 5.830998 3.486233 9.102974 39 H 6.606534 8.662653 4.894169 3.488738 7.462190 40 H 5.122324 7.213217 2.531134 5.640913 6.211072 41 H 4.199230 4.553936 4.943592 10.726054 4.595078 42 H 7.124644 6.246273 8.280083 14.923868 7.134886 43 H 6.711353 6.097330 7.438471 14.688007 6.981532 44 H 3.264299 3.957643 4.076504 10.949334 4.120784 45 H 2.522161 4.181755 2.755635 9.193608 3.747496 46 H 5.637452 6.960760 3.005671 9.656595 6.664941 47 H 6.639162 7.924182 3.473297 10.550666 7.744972 48 H 6.092297 6.952010 4.187281 11.338658 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526775 0.000000 13 C 3.387897 1.551794 0.000000 14 C 4.799277 2.544998 1.563319 0.000000 15 C 5.895777 3.918993 2.562195 1.535135 0.000000 16 C 5.460971 2.976551 2.526617 1.506870 2.481709 17 C 7.237145 4.808335 4.825875 3.916767 4.665672 18 C 6.682263 4.390936 4.276525 3.673136 4.351135 19 C 10.351996 8.950620 8.926308 8.920866 9.277159 20 C 7.385833 5.362755 5.287023 4.937538 5.489073 21 C 8.364029 6.396540 6.524326 6.143590 6.775143 22 C 9.235718 7.470969 7.588846 7.340810 7.892281 23 C 9.235553 7.660083 7.623392 7.539375 7.942125 24 C 8.358970 6.822865 6.598880 6.600132 6.884951 25 C 7.391493 5.631152 5.347263 5.240379 5.574326 26 C 3.312015 2.515357 1.525467 2.537236 2.998614 27 C 3.731079 3.582970 2.536059 3.621111 3.663303 28 C 4.390910 4.718160 3.805955 4.763977 4.653405 29 C 4.696757 5.075497 4.348072 5.118546 5.093801 30 C 4.365319 4.385768 3.844213 4.417134 4.636451 31 C 3.675481 3.103688 2.557340 3.122549 3.616545 32 H 3.130745 4.462274 5.222127 6.634961 7.636032 33 H 1.080389 2.862034 3.592733 4.875958 5.919966 34 H 4.384516 2.659773 1.930754 2.487756 3.083540 35 H 4.915111 2.739743 2.163999 1.091829 2.153636 36 H 8.160450 5.769427 5.885351 4.952580 5.662290 37 H 8.605973 6.548383 6.812610 6.305927 7.047809 38 H 10.068614 8.329354 8.548140 8.270001 8.869704 39 H 8.607516 7.279387 6.940886 7.076522 7.227925 40 H 6.849180 5.148817 4.635141 4.618612 4.803450 41 H 4.020862 3.828561 2.732590 3.865134 3.816873 42 H 5.526929 6.122383 5.430866 6.168568 6.056909 43 H 5.009374 5.062149 4.689652 5.088549 5.347409 44 H 2.724508 1.089772 2.184636 2.815743 4.227356 45 H 3.298821 1.089333 2.176865 2.736190 4.181812 46 H 6.072231 4.220913 2.782430 2.168840 1.091215 47 H 6.848104 4.711701 3.512104 2.171720 1.091911 48 H 5.883382 4.244958 2.833853 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027459 2.501069 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434175 2.792548 24 C 5.541839 4.933552 3.763099 2.452553 2.418762 25 C 4.160342 3.753873 2.487029 3.717968 1.398167 26 C 3.869714 6.254569 5.763593 10.293913 6.770149 27 C 4.878029 7.244879 6.564952 10.538151 7.382448 28 C 6.127618 8.532007 7.913573 11.874395 8.759865 29 C 6.575957 8.988989 8.555622 12.916960 9.552392 30 C 5.869603 8.217446 7.963345 12.727869 9.094802 31 C 4.530667 6.859853 6.611974 11.483309 7.765744 32 H 6.776122 7.968605 7.066466 8.861534 7.144933 33 H 5.741002 7.650122 7.229975 11.269713 8.082871 34 H 2.448335 4.198270 3.183710 7.098959 3.787544 35 H 2.120209 4.266228 4.331742 9.798997 5.703156 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820735 2.742282 2.723915 4.581858 2.158092 38 H 6.859419 5.066810 4.644552 2.672308 3.401577 39 H 6.183862 5.870725 4.631890 2.673248 3.401376 40 H 3.783051 4.021842 2.686338 4.590883 2.147741 41 H 4.900827 7.148292 6.294737 9.783841 6.925971 42 H 7.639238 10.054329 9.631252 13.935254 10.622330 43 H 6.509875 8.772600 8.658952 13.615418 9.865339 44 H 3.390281 5.162716 5.012877 9.863229 6.125589 45 H 2.567128 3.953376 3.546055 8.109808 4.479577 46 H 2.769495 4.793377 4.199235 8.596835 5.102562 47 H 2.685400 4.465297 4.391483 9.444795 5.586428 48 H 3.436862 5.699111 5.407454 10.257614 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034606 9.074354 9.030416 7.929638 6.722201 27 C 8.706916 9.614756 9.372744 8.158691 7.075362 28 C 10.087039 10.996348 10.732088 9.497218 8.436758 29 C 10.841948 11.850225 11.712335 10.532933 9.391965 30 C 10.317997 11.425047 11.449092 10.364591 9.136125 31 C 8.964108 10.093786 10.177031 9.143596 7.884627 32 H 7.911724 8.349701 8.073790 7.316678 6.821394 33 H 9.087923 10.044852 10.102652 9.209453 8.161473 34 H 5.111335 6.001104 5.844004 4.730850 3.544405 35 H 6.797348 8.065865 8.394500 7.543132 6.170683 36 H 2.929068 4.246123 5.260299 5.270809 4.274888 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269362 9.062958 8.689317 7.422405 6.439967 42 H 11.918762 12.916353 12.750181 11.550408 10.430819 43 H 11.041107 12.200251 12.307989 11.270269 10.009331 44 H 7.080190 8.232699 8.543691 7.774582 6.545559 45 H 5.411001 6.505199 6.800851 6.088253 4.905777 46 H 6.455748 7.444890 7.324868 6.171343 4.940065 47 H 6.781053 7.939134 8.094363 7.132294 5.818795 48 H 7.837391 8.942177 8.944707 7.837462 6.554470 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427042 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634972 5.624268 6.445974 7.207782 7.217101 33 H 3.157181 3.669783 4.074552 4.071807 3.605444 34 H 3.200747 3.616816 4.999346 5.880457 5.636594 35 H 2.761567 4.036351 4.988116 5.044741 4.092797 36 H 7.308928 8.320415 9.602254 10.029057 9.213581 37 H 8.333499 9.146146 10.511867 11.152741 10.504680 38 H 10.049769 10.635840 12.019131 12.842933 12.371291 39 H 8.154147 8.199430 9.485699 10.614119 10.587052 40 H 5.908114 6.144779 7.484275 8.489297 8.325896 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375856 2.163656 1.083347 44 H 2.736730 3.983710 4.915487 4.970147 4.035693 45 H 3.460784 4.488893 5.708136 6.128153 5.421878 46 H 3.319680 3.649508 4.729410 5.435592 5.219416 47 H 4.008634 4.724920 5.635384 5.959186 5.407621 48 H 2.672434 3.194766 3.928540 4.238835 3.853487 31 32 33 34 35 31 C 0.000000 32 H 6.478602 0.000000 33 H 3.111020 4.160716 0.000000 34 H 4.435242 5.004092 4.964466 0.000000 35 H 2.826500 7.126602 4.787618 3.488937 0.000000 36 H 7.858755 8.777903 8.578431 5.238595 5.210595 37 H 9.129091 8.372631 9.263779 5.639259 6.806685 38 H 11.024706 9.101987 10.881022 7.023362 8.932365 39 H 9.441614 7.364165 9.483634 5.015685 8.082010 40 H 7.132775 6.461960 7.580696 2.761170 5.632130 41 H 3.363317 5.285620 4.228131 3.181217 4.520387 42 H 3.383823 7.987915 4.836195 6.933093 6.051098 43 H 2.132349 8.003750 4.109335 6.554702 4.561174 44 H 2.796561 5.157872 2.684919 3.642907 2.565379 45 H 4.097469 4.597680 3.787425 2.557336 3.027431 46 H 4.243306 7.408123 6.250088 2.659218 3.059987 47 H 4.430736 8.591768 6.841217 3.889448 2.515437 48 H 3.071880 7.889211 5.747774 3.759624 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316762 0.000000 38 H 4.708824 2.456550 0.000000 39 H 6.282361 4.951177 4.297158 0.000000 40 H 4.743930 4.291756 4.950672 2.470785 0.000000 41 H 8.224242 8.819891 10.106368 7.360475 5.463448 42 H 11.090371 12.235032 13.914222 11.590693 9.507951 43 H 9.719716 11.143863 13.114568 11.545675 9.241612 44 H 6.058392 7.090633 9.037099 8.289160 6.108419 45 H 4.861862 5.513430 7.321448 6.658317 4.598217 46 H 5.801144 6.886453 8.469177 6.398300 4.060808 47 H 5.352453 6.962335 8.867697 7.551720 5.161253 48 H 6.692339 8.111157 9.929690 8.105102 5.719162 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474237 5.969127 4.509668 0.000000 45 H 4.571738 7.185850 6.067308 1.770540 0.000000 46 H 3.490897 6.389672 6.052995 4.763494 4.409056 47 H 4.893824 6.872702 5.986172 4.913107 4.827658 48 H 3.557317 5.134222 4.548559 4.419582 4.743743 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301525 0.0724434 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4743582899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000030 0.000005 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2783 368. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000234 0.000000334 -0.000000018 2 9 0.000000385 0.000000803 0.000000424 3 9 0.000000088 0.000000523 -0.000000030 4 8 0.000000104 -0.000000157 0.000000038 5 7 0.000000274 0.000000064 0.000000075 6 7 0.000000294 0.000000168 0.000000842 7 7 0.000000819 -0.000000177 0.000000786 8 7 -0.000000190 0.000000154 -0.000000170 9 7 -0.000000529 -0.000001581 -0.000000910 10 6 0.000000803 -0.000000856 0.000000120 11 6 0.000000410 -0.000000281 0.000000660 12 6 0.000000316 -0.000000240 0.000000272 13 6 -0.000000218 0.000000733 0.000000018 14 6 -0.000000115 0.000000369 0.000000043 15 6 -0.000000285 0.000000728 -0.000000093 16 6 0.000000205 0.000000204 0.000000102 17 6 -0.000000239 -0.000000072 -0.000000238 18 6 -0.000000080 -0.000000114 -0.000000310 19 6 -0.000000349 -0.000001520 -0.000000596 20 6 -0.000000232 -0.000000562 -0.000000288 21 6 -0.000000218 -0.000000628 -0.000000400 22 6 -0.000000133 -0.000001062 -0.000000509 23 6 -0.000000459 -0.000001029 -0.000000590 24 6 -0.000000441 -0.000000874 -0.000000594 25 6 -0.000000359 -0.000000700 -0.000000482 26 6 0.000000061 0.000000426 0.000000299 27 6 0.000000108 0.000000398 0.000000068 28 6 -0.000000215 0.000000710 0.000000420 29 6 0.000000220 0.000000887 0.000000214 30 6 0.000000307 0.000000936 0.000000419 31 6 0.000000091 0.000000839 0.000000532 32 1 0.000000573 -0.000000674 0.000000416 33 1 0.000000609 0.000000287 0.000000563 34 1 0.000000014 -0.000000136 -0.000000107 35 1 -0.000000061 0.000000657 0.000000157 36 1 -0.000000098 -0.000000124 -0.000000149 37 1 -0.000000136 -0.000000585 -0.000000244 38 1 -0.000000238 -0.000001126 -0.000000457 39 1 -0.000000473 -0.000000999 -0.000000690 40 1 -0.000000377 -0.000000433 -0.000000491 41 1 -0.000000076 0.000000246 -0.000000061 42 1 0.000000135 0.000001054 0.000000415 43 1 0.000000306 0.000001172 0.000000561 44 1 0.000000438 0.000000400 0.000000380 45 1 0.000000288 -0.000000059 0.000000298 46 1 -0.000000402 0.000000418 -0.000000323 47 1 -0.000000413 0.000000710 -0.000000244 48 1 -0.000000277 0.000000771 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001581 RMS 0.000000505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000098 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= 2.14D-11 DEPred=-3.10D-11 R=-6.90D-01 Trust test=-6.90D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00257 0.00312 0.00317 0.00384 0.00793 Eigenvalues --- 0.00970 0.01111 0.01295 0.01394 0.01639 Eigenvalues --- 0.01813 0.01885 0.02031 0.02114 0.02124 Eigenvalues --- 0.02175 0.02186 0.02213 0.02219 0.02223 Eigenvalues --- 0.02237 0.02238 0.02248 0.02258 0.02265 Eigenvalues --- 0.02276 0.02296 0.02301 0.02326 0.02390 Eigenvalues --- 0.02451 0.02508 0.02570 0.03261 0.04396 Eigenvalues --- 0.04689 0.04949 0.05155 0.05413 0.05525 Eigenvalues --- 0.05608 0.05968 0.06681 0.06819 0.07101 Eigenvalues --- 0.07253 0.08487 0.08536 0.09544 0.12669 Eigenvalues --- 0.15176 0.15601 0.15744 0.15961 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16021 0.16045 0.16204 0.17157 0.17351 Eigenvalues --- 0.18874 0.19358 0.20640 0.22035 0.22109 Eigenvalues --- 0.22504 0.22991 0.23262 0.23426 0.23779 Eigenvalues --- 0.24117 0.24500 0.24792 0.24918 0.24999 Eigenvalues --- 0.25003 0.25242 0.25781 0.25881 0.26533 Eigenvalues --- 0.27503 0.29053 0.29560 0.30280 0.30763 Eigenvalues --- 0.32789 0.33312 0.33931 0.34554 0.34683 Eigenvalues --- 0.34727 0.34936 0.34943 0.35085 0.35487 Eigenvalues --- 0.35532 0.35568 0.35590 0.35600 0.35652 Eigenvalues --- 0.35814 0.35934 0.36068 0.36256 0.36510 Eigenvalues --- 0.38589 0.40383 0.40478 0.42402 0.42718 Eigenvalues --- 0.43264 0.43612 0.46053 0.46129 0.46639 Eigenvalues --- 0.47029 0.47113 0.47303 0.47700 0.47854 Eigenvalues --- 0.48461 0.48852 0.49587 0.51515 0.52054 Eigenvalues --- 0.52614 0.53133 0.53989 0.55796 0.59872 Eigenvalues --- 0.64643 0.66977 1.30739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.62340226D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56537190D-03 Quartic linear search produced a step of -0.65593. Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54281 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 -0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 -0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57681 0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 -0.00000 0.00000 1.89860 A17 1.85610 0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 -0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 0.00000 1.92458 A23 1.86918 0.00000 -0.00000 0.00000 -0.00000 1.86918 A24 1.91231 0.00000 0.00000 -0.00000 0.00000 1.91232 A25 1.91372 -0.00000 -0.00000 0.00000 -0.00000 1.91372 A26 1.92774 0.00000 -0.00000 0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 -0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 -0.00000 0.00000 -0.00000 1.90821 A31 1.90179 -0.00000 -0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 -0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 -0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 -0.00000 0.00000 -0.00000 2.14093 A41 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 -0.00000 -0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 0.00000 -0.00000 2.08625 A47 2.20663 0.00000 0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 -0.00000 0.00000 2.11269 A49 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 -0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 -0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 0.00000 -0.00000 0.00000 -0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 -0.00000 -0.00000 0.00000 0.00000 2.09370 A57 2.09324 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 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.738719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977000 7.926789 6.671604 2 9 0 -1.995469 10.816287 2.821816 3 9 0 2.361794 9.384846 -0.060043 4 8 0 1.085303 8.420440 4.463555 5 7 0 1.126574 11.194120 5.091341 6 7 0 2.136247 10.915697 5.946895 7 7 0 2.712279 12.610467 4.572614 8 7 0 -0.491012 7.381814 6.489709 9 7 0 3.766923 4.254384 11.993166 10 6 0 3.059177 11.788225 5.596757 11 6 0 1.491597 12.203763 4.282789 12 6 0 -0.102516 10.427933 5.113349 13 6 0 -0.055451 9.191599 4.176692 14 6 0 -1.349960 8.337162 4.372013 15 6 0 -1.364786 7.114919 3.443283 16 6 0 -1.476347 7.878741 5.801885 17 6 0 -2.193023 7.230541 8.033392 18 6 0 -0.873610 7.014400 7.765436 19 6 0 2.984396 4.723133 11.280991 20 6 0 0.121738 6.432062 8.682927 21 6 0 -0.114304 6.373281 10.060597 22 6 0 0.817884 5.811696 10.914942 23 6 0 2.013763 5.303411 10.398943 24 6 0 2.264803 5.364281 9.025746 25 6 0 1.323493 5.925037 8.179360 26 6 0 0.066502 9.650688 2.727067 27 6 0 1.175800 9.299310 1.962191 28 6 0 1.278331 9.739986 0.654536 29 6 0 0.313167 10.529156 0.055917 30 6 0 -0.798741 10.887119 0.807612 31 6 0 -0.898469 10.445632 2.113513 32 1 0 4.014102 11.838688 6.100824 33 1 0 0.844421 12.606705 3.517255 34 1 0 0.922086 7.982238 5.321105 35 1 0 -2.207818 8.970834 4.138283 36 1 0 -2.743213 7.005242 8.934127 37 1 0 -1.027519 6.784385 10.475255 38 1 0 0.628431 5.772129 11.981181 39 1 0 3.192579 4.970485 8.627365 40 1 0 1.512920 5.967213 7.114069 41 1 0 1.952798 8.684028 2.394459 42 1 0 0.432519 10.852798 -0.970793 43 1 0 -1.588971 11.502869 0.395268 44 1 0 -0.928857 11.082230 4.836476 45 1 0 -0.243740 10.104463 6.143916 46 1 0 -0.480474 6.499495 3.616475 47 1 0 -2.253815 6.508269 3.627324 48 1 0 -1.373892 7.424016 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912583 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649891 4.233975 4.798171 0.000000 5 N 5.478322 3.878228 5.597856 2.844138 0.000000 6 N 5.966915 5.181416 6.203038 3.087246 1.352380 7 N 7.662277 5.333598 5.655880 4.496139 2.188510 8 N 2.551514 5.245230 7.419561 2.769262 4.371006 9 N 9.342702 12.664019 13.174819 9.013442 10.137385 10 C 7.245787 5.847598 6.185625 4.064763 2.084073 11 C 6.630785 4.027302 5.250117 3.809368 1.344015 12 C 4.116618 2.997534 5.824503 2.421399 1.448513 13 C 4.044722 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994303 5.875192 2.438406 3.848748 15 C 3.698706 3.805798 5.595825 2.957749 5.055972 16 C 1.735131 4.216571 7.166720 2.940513 4.274554 17 C 1.718676 6.329070 9.533681 4.990693 5.948559 18 C 2.540310 6.336583 8.793462 4.088607 5.349914 19 C 8.188291 11.553494 12.277550 7.984614 9.145324 20 C 3.985199 7.619489 9.496121 4.762899 6.048668 21 C 4.700393 8.699370 10.845641 6.079210 7.033760 22 C 6.072947 9.922680 11.644800 6.964011 7.936001 23 C 6.758912 10.192085 11.232525 6.768067 7.978609 24 C 6.291655 9.293171 9.936091 5.616485 7.124755 25 C 4.977408 7.977664 8.996450 4.482296 6.110473 26 C 5.272012 2.370511 3.620362 2.359419 3.015912 27 C 6.427141 3.618994 2.345918 2.652814 3.658456 28 C 7.589508 4.071031 1.345600 4.035727 4.671485 29 C 7.833571 3.614200 2.349418 4.946731 5.143860 30 C 6.920605 2.343969 3.605362 4.795836 4.706529 31 C 5.607232 1.357382 4.059424 3.682316 3.678109 32 H 8.031455 6.921860 6.834306 4.789878 3.126075 33 H 6.815775 3.428441 5.047758 4.298642 2.133718 34 H 4.126717 4.773930 5.744286 0.976756 3.226576 35 H 2.845942 2.276812 6.219220 3.354606 4.119404 36 H 2.454163 7.241790 10.612196 6.053621 6.876696 37 H 4.424175 8.704498 11.368480 6.578847 7.285081 38 H 6.770029 10.780647 12.690443 7.983544 8.781573 39 H 7.115367 9.736202 9.779971 5.803457 7.450200 40 H 4.918852 7.365171 7.991789 3.636812 5.617940 41 H 6.570411 4.507546 2.585150 2.259024 3.775762 42 H 8.865246 4.503370 2.589682 5.989544 6.111274 43 H 7.355772 2.554364 4.505760 5.762298 5.433471 44 H 4.185618 2.295047 6.138843 3.358725 2.074191 45 H 3.534322 3.822512 6.767257 2.725050 2.042799 46 H 4.195668 4.643424 5.469965 2.619014 5.176615 47 H 3.435526 4.390285 6.570785 3.937689 5.960502 48 H 4.593133 3.474840 4.882231 3.363341 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436830 6.424572 0.000000 9 N 9.142734 11.225016 7.628818 0.000000 10 C 1.317460 1.358414 5.728670 9.908265 0.000000 11 C 2.200894 1.318890 5.661486 11.305735 2.087221 12 C 2.438190 3.602627 3.365135 10.020835 3.475684 13 C 3.302979 4.416530 2.969020 10.004194 4.296506 14 C 4.613321 5.899420 2.476917 10.046568 5.731520 15 C 5.742057 6.935336 3.180476 10.373890 6.785918 16 C 4.721755 6.437773 1.300356 8.885933 5.991421 17 C 6.056106 8.061177 2.302756 7.749727 7.368533 18 C 5.252280 7.373512 1.381613 6.857546 6.554341 19 C 8.217043 10.357915 6.488715 1.157267 9.068166 20 C 5.625575 7.859914 2.467325 5.383989 6.844083 21 C 6.528482 8.775535 3.729650 4.825812 7.701849 22 C 7.243646 9.488790 4.874542 3.504942 8.308152 23 C 7.164740 9.371612 5.086823 2.591442 8.136750 24 C 6.349336 8.516914 4.253990 3.506254 7.325029 25 C 5.527311 7.722197 2.875682 4.827685 6.637727 26 C 4.031300 4.377953 4.429005 11.343447 4.664792 27 C 4.406022 4.487631 5.191673 11.523266 4.790811 28 C 5.488841 5.064307 6.537645 12.839371 5.638461 29 C 6.178725 5.521607 7.207367 13.921174 6.310842 30 C 5.918378 5.428851 6.683419 13.782419 6.215419 31 C 4.911748 4.875570 5.357620 12.558064 5.440451 32 H 2.098082 2.150770 6.349095 9.607417 1.080977 33 H 3.229779 2.145388 6.157787 12.253299 3.146329 34 H 3.235890 5.018519 1.929505 8.155145 4.373635 35 H 5.091607 6.135383 3.316868 10.938081 6.148664 36 H 6.929960 8.955653 3.345055 7.701091 8.226949 37 H 6.898057 9.097828 4.065628 5.629532 8.095631 38 H 8.071085 10.295249 5.830994 3.486233 9.102901 39 H 6.606535 8.662621 4.894172 3.488737 7.462168 40 H 5.122336 7.213202 2.531139 5.640913 6.211065 41 H 4.199262 4.553909 4.943587 10.726042 4.595087 42 H 7.124679 6.246284 8.280080 14.923858 7.134919 43 H 6.711377 6.097355 7.438470 14.688001 6.981561 44 H 3.264295 3.957650 4.076514 10.949340 4.120785 45 H 2.522153 4.181757 2.755636 9.193615 3.747492 46 H 5.637458 6.960737 3.005674 9.656597 6.664932 47 H 6.639163 7.924171 3.473300 10.550668 7.744966 48 H 6.092309 6.952001 4.187283 11.338659 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387883 1.551793 0.000000 14 C 4.799272 2.544999 1.563319 0.000000 15 C 5.895763 3.918993 2.562195 1.535135 0.000000 16 C 5.460967 2.976554 2.526617 1.506870 2.481708 17 C 7.237153 4.808345 4.825877 3.916766 4.665667 18 C 6.682254 4.390940 4.276524 3.673136 4.351134 19 C 10.351961 8.950619 8.926305 8.920864 9.277160 20 C 7.385815 5.362757 5.287021 4.937538 5.489073 21 C 8.364001 6.396531 6.524317 6.143587 6.775145 22 C 9.235684 7.470961 7.588838 7.340807 7.892283 23 C 9.235522 7.660083 7.623389 7.539374 7.942126 24 C 8.358947 6.822874 6.598883 6.600133 6.884950 25 C 7.391477 5.631164 5.347267 5.240381 5.574325 26 C 3.312002 2.515357 1.525467 2.537236 2.998612 27 C 3.731052 3.582970 2.536059 3.621110 3.663301 28 C 4.390889 4.718159 3.805955 4.763976 4.653402 29 C 4.696749 5.075496 4.348072 5.118546 5.093798 30 C 4.365324 4.385767 3.844212 4.417135 4.636449 31 C 3.675486 3.103686 2.557339 3.122549 3.616543 32 H 3.130745 4.462273 5.222129 6.634956 7.636030 33 H 1.080389 2.862036 3.592711 4.875953 5.919947 34 H 4.384487 2.659774 1.930755 2.487758 3.083543 35 H 4.915118 2.739742 2.164000 1.091829 2.153636 36 H 8.160464 5.769440 5.885355 4.952579 5.662284 37 H 8.605942 6.548366 6.812597 6.305921 7.047810 38 H 10.068575 8.329340 8.548129 8.269997 8.869707 39 H 8.607496 7.279402 6.940892 7.076524 7.227924 40 H 6.849173 5.148839 4.635152 4.618616 4.803446 41 H 4.020825 3.828562 2.732591 3.865133 3.816870 42 H 5.526923 6.122381 5.430866 6.168568 6.056906 43 H 5.009388 5.062147 4.689651 5.088549 5.347407 44 H 2.724518 1.089772 2.184636 2.815751 4.227360 45 H 3.298826 1.089333 2.176865 2.736186 4.181810 46 H 6.072209 4.220914 2.782429 2.168840 1.091215 47 H 6.848095 4.711701 3.512104 2.171720 1.091911 48 H 5.883370 4.244958 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869714 6.254571 5.763592 10.293907 6.770146 27 C 4.878027 7.244878 6.564948 10.538142 7.382442 28 C 6.127617 8.532006 7.913569 11.874385 8.759859 29 C 6.575957 8.988991 8.555620 12.916952 9.552388 30 C 5.869604 8.217450 7.963346 12.727864 9.094801 31 C 4.530669 6.859858 6.611974 11.483304 7.765743 32 H 6.776104 7.968579 7.066429 8.861464 7.144883 33 H 5.741005 7.650143 7.229975 11.269685 8.082861 34 H 2.448334 4.198268 3.183707 7.098952 3.787538 35 H 2.120209 4.266229 4.331741 9.798996 5.703155 36 H 3.489826 1.079255 2.204844 6.597067 2.932504 37 H 4.820731 2.742289 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644552 2.672308 3.401577 39 H 6.183863 5.870721 4.631890 2.673248 3.401376 40 H 3.783053 4.021837 2.686337 4.590884 2.147741 41 H 4.900825 7.148289 6.294731 9.783831 6.925963 42 H 7.639238 10.054331 9.631250 13.935246 10.622326 43 H 6.509877 8.772606 8.658954 13.615413 9.865339 44 H 3.390296 5.162741 5.012893 9.863236 6.125602 45 H 2.567128 3.953384 3.546061 8.109815 4.479584 46 H 2.769495 4.793372 4.199234 8.596836 5.102563 47 H 2.685399 4.465290 4.391481 9.444797 5.586429 48 H 3.436862 5.699107 5.407453 10.257615 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034597 9.074345 9.030411 7.929638 6.722202 27 C 8.706905 9.614744 9.372736 8.158687 7.075360 28 C 10.087027 10.996336 10.732079 9.497214 8.436756 29 C 10.841939 11.850215 11.712328 10.532931 9.391965 30 C 10.317990 11.425039 11.449087 10.364591 9.136127 31 C 8.964101 10.093779 10.177027 9.143597 7.884630 32 H 7.911651 8.349622 8.073725 7.316636 6.821361 33 H 9.087907 10.044831 10.102628 9.209433 8.161460 34 H 5.111324 6.001093 5.843998 4.730851 3.544408 35 H 6.797344 8.065862 8.394498 7.543133 6.170684 36 H 2.929074 4.246126 5.260298 5.270803 4.274882 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269350 9.062945 8.689307 7.422401 6.439965 42 H 11.918752 12.916343 12.750174 11.550405 10.430818 43 H 11.041101 12.200244 12.307985 11.270270 10.009334 44 H 7.080194 8.232702 8.543700 7.774598 6.545579 45 H 5.410994 6.505196 6.800858 6.088271 4.905798 46 H 6.455751 7.444893 7.324869 6.171342 4.940063 47 H 6.781057 7.939139 8.094364 7.132291 5.818791 48 H 7.837392 8.942179 8.944708 7.837461 6.554469 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634991 5.624294 6.446010 7.207821 7.217134 33 H 3.157149 3.669727 4.074496 4.071768 3.605429 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761569 4.036353 4.988119 5.044744 4.092801 36 H 7.308931 8.320414 9.602253 10.029060 9.213587 37 H 8.333486 9.146131 10.511852 11.152728 10.504669 38 H 10.049756 10.635825 12.019116 12.842921 12.371280 39 H 8.154150 8.199431 9.485699 10.614120 10.587055 40 H 5.908122 6.144784 7.484278 8.489301 8.325903 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736724 3.983703 4.915477 4.970136 4.035683 45 H 3.460783 4.488896 5.708138 6.128152 5.421874 46 H 3.319676 3.649502 4.729404 5.435587 5.219411 47 H 4.008633 4.724917 5.635382 5.959185 5.407620 48 H 2.672432 3.194765 3.928538 4.238832 3.853483 31 32 33 34 35 31 C 0.000000 32 H 6.478627 0.000000 33 H 3.111011 4.160716 0.000000 34 H 4.435242 5.004072 4.964434 0.000000 35 H 2.826503 7.126601 4.787629 3.488938 0.000000 36 H 7.858762 8.777876 8.578461 5.238593 5.210597 37 H 9.129080 8.372548 9.263764 5.639243 6.806678 38 H 11.024696 9.101896 10.880998 7.023348 8.932360 39 H 9.441619 7.364138 9.483613 5.015690 8.082013 40 H 7.132783 6.461950 7.580687 2.761183 5.632134 41 H 3.363317 5.285641 4.228068 3.181217 4.520388 42 H 3.383823 7.987958 4.836158 6.933093 6.051101 43 H 2.132349 8.003785 4.109337 6.554703 4.561178 44 H 2.796552 5.157872 2.684935 3.642912 2.565386 45 H 4.097464 4.597675 3.787434 2.557343 3.027421 46 H 4.243302 7.408117 6.250057 2.659223 3.059987 47 H 4.430736 8.591762 6.841206 3.889451 2.515437 48 H 3.071877 7.889218 5.747751 3.759629 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316778 0.000000 38 H 4.708831 2.456551 0.000000 39 H 6.282353 4.951177 4.297158 0.000000 40 H 4.743921 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819875 10.106352 7.360474 5.463452 42 H 11.090374 12.235019 13.914209 11.590693 9.507955 43 H 9.719724 11.143853 13.114558 11.545678 9.241619 44 H 6.058421 7.090630 9.037097 8.289179 6.108446 45 H 4.861873 5.513412 7.321438 6.658343 4.598248 46 H 5.801137 6.886456 8.469182 6.398297 4.060802 47 H 5.352443 6.962342 8.867704 7.551715 5.161243 48 H 6.692334 8.111157 9.929692 8.105101 5.719159 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474232 5.969116 4.509658 0.000000 45 H 4.571744 7.185848 6.067302 1.770541 0.000000 46 H 3.490892 6.389666 6.052991 4.763498 4.409059 47 H 4.893821 6.872700 5.986171 4.913114 4.827655 48 H 3.557317 5.134219 4.548555 4.419582 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301523 0.0724436 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750158350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-66937.chk" B after Tr= 0.000000 0.000005 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000021 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3505 3335. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3121 1505. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 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 -0.000000205 0.000000334 0.000000054 2 9 0.000000283 0.000000839 0.000000475 3 9 -0.000000059 0.000000572 0.000000084 4 8 -0.000000038 -0.000000010 -0.000000055 5 7 0.000000427 0.000000026 0.000000298 6 7 0.000000453 -0.000000473 0.000000410 7 7 0.000000554 -0.000000326 0.000000525 8 7 -0.000000130 -0.000000030 -0.000000054 9 7 -0.000000490 -0.000001639 -0.000000840 10 6 0.000000573 -0.000000416 0.000000447 11 6 0.000000581 0.000000043 0.000000604 12 6 0.000000311 0.000000149 0.000000369 13 6 0.000000056 0.000000258 0.000000190 14 6 -0.000000052 0.000000525 -0.000000069 15 6 -0.000000315 0.000000606 -0.000000180 16 6 0.000000052 0.000000188 0.000000046 17 6 -0.000000073 -0.000000046 -0.000000138 18 6 -0.000000183 -0.000000149 -0.000000302 19 6 -0.000000381 -0.000001453 -0.000000670 20 6 -0.000000264 -0.000000504 -0.000000348 21 6 -0.000000225 -0.000000711 -0.000000364 22 6 -0.000000351 -0.000000987 -0.000000459 23 6 -0.000000340 -0.000001106 -0.000000591 24 6 -0.000000377 -0.000000875 -0.000000635 25 6 -0.000000379 -0.000000568 -0.000000482 26 6 0.000000129 0.000000487 0.000000220 27 6 0.000000052 0.000000418 0.000000068 28 6 0.000000004 0.000000667 0.000000142 29 6 0.000000167 0.000000881 0.000000355 30 6 0.000000255 0.000000961 0.000000415 31 6 0.000000150 0.000000805 0.000000321 32 1 0.000000582 -0.000000735 0.000000433 33 1 0.000000648 0.000000222 0.000000693 34 1 -0.000000113 -0.000000049 -0.000000120 35 1 0.000000002 0.000000662 0.000000149 36 1 -0.000000130 -0.000000072 -0.000000169 37 1 -0.000000120 -0.000000647 -0.000000252 38 1 -0.000000247 -0.000001169 -0.000000457 39 1 -0.000000450 -0.000000967 -0.000000686 40 1 -0.000000349 -0.000000439 -0.000000449 41 1 -0.000000084 0.000000234 -0.000000022 42 1 0.000000164 0.000001050 0.000000394 43 1 0.000000325 0.000001164 0.000000574 44 1 0.000000398 0.000000315 0.000000442 45 1 0.000000267 -0.000000020 0.000000300 46 1 -0.000000384 0.000000444 -0.000000297 47 1 -0.000000405 0.000000738 -0.000000239 48 1 -0.000000289 0.000000802 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001639 RMS 0.000000491 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 0.000000069 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= -5.73D-11 DEPred=-3.74D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00255 0.00312 0.00403 0.00797 Eigenvalues --- 0.00968 0.01116 0.01295 0.01421 0.01642 Eigenvalues --- 0.01813 0.01884 0.02035 0.02116 0.02124 Eigenvalues --- 0.02176 0.02185 0.02212 0.02220 0.02223 Eigenvalues --- 0.02236 0.02238 0.02247 0.02259 0.02265 Eigenvalues --- 0.02276 0.02297 0.02301 0.02326 0.02384 Eigenvalues --- 0.02453 0.02507 0.02563 0.03266 0.04400 Eigenvalues --- 0.04693 0.04982 0.05153 0.05441 0.05529 Eigenvalues --- 0.05611 0.05961 0.06691 0.06853 0.07104 Eigenvalues --- 0.07548 0.08495 0.08559 0.09562 0.12695 Eigenvalues --- 0.15301 0.15650 0.15769 0.15969 0.15994 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16026 0.16054 0.16230 0.17220 0.17353 Eigenvalues --- 0.18896 0.19389 0.20550 0.22034 0.22084 Eigenvalues --- 0.22476 0.22993 0.23304 0.23452 0.23774 Eigenvalues --- 0.24122 0.24502 0.24781 0.24939 0.25001 Eigenvalues --- 0.25021 0.25276 0.25789 0.25903 0.26497 Eigenvalues --- 0.27784 0.29120 0.29570 0.30327 0.30862 Eigenvalues --- 0.32811 0.33350 0.33986 0.34573 0.34691 Eigenvalues --- 0.34735 0.34943 0.34982 0.35099 0.35488 Eigenvalues --- 0.35533 0.35568 0.35593 0.35602 0.35658 Eigenvalues --- 0.35818 0.35935 0.36072 0.36273 0.36505 Eigenvalues --- 0.38773 0.40407 0.40538 0.42405 0.42739 Eigenvalues --- 0.43280 0.43671 0.46055 0.46125 0.46655 Eigenvalues --- 0.47060 0.47183 0.47343 0.47720 0.48000 Eigenvalues --- 0.48475 0.48881 0.49695 0.51641 0.52121 Eigenvalues --- 0.52616 0.53122 0.53991 0.55801 0.59913 Eigenvalues --- 0.64660 0.67075 1.30767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.26030121D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34128 0.65872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 -0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 0.00000 -0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 0.00000 -0.00000 0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 0.00000 2.53982 R9 2.73729 0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 0.00000 2.49234 R13 2.45732 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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 0.000042 0.000004 NO Predicted change in Energy=-4.732141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977021 7.926733 6.671587 2 9 0 -1.995464 10.816308 2.821825 3 9 0 2.361773 9.384825 -0.060053 4 8 0 1.085292 8.420430 4.463549 5 7 0 1.126596 11.194102 5.091345 6 7 0 2.136260 10.915668 5.946905 7 7 0 2.712328 12.610417 4.572614 8 7 0 -0.491015 7.381830 6.489714 9 7 0 3.766945 4.254451 11.993180 10 6 0 3.059207 11.788178 5.596766 11 6 0 1.491639 12.203734 4.282788 12 6 0 -0.102505 10.427934 5.113350 13 6 0 -0.055457 9.191600 4.176693 14 6 0 -1.349972 8.337175 4.372017 15 6 0 -1.364817 7.114940 3.443276 16 6 0 -1.476356 7.878740 5.801885 17 6 0 -2.193040 7.230488 8.033375 18 6 0 -0.873618 7.014387 7.765431 19 6 0 2.984413 4.723186 11.281001 20 6 0 0.121735 6.432065 8.682926 21 6 0 -0.114331 6.373236 10.060590 22 6 0 0.817863 5.811668 10.914938 23 6 0 2.013773 5.303446 10.398949 24 6 0 2.264838 5.364364 9.025759 25 6 0 1.323522 5.925102 8.179369 26 6 0 0.066496 9.650689 2.727067 27 6 0 1.175786 9.299301 1.962186 28 6 0 1.278317 9.739976 0.654531 29 6 0 0.313158 10.529156 0.055917 30 6 0 -0.798743 10.887131 0.807617 31 6 0 -0.898470 10.445643 2.113518 32 1 0 4.014130 11.838628 6.100837 33 1 0 0.844474 12.606681 3.517248 34 1 0 0.922078 7.982238 5.321105 35 1 0 -2.207825 8.970858 4.138299 36 1 0 -2.743235 7.005161 8.934099 37 1 0 -1.027571 6.784291 10.475240 38 1 0 0.628390 5.772063 11.981172 39 1 0 3.192639 4.970618 8.627386 40 1 0 1.512969 5.967314 7.114083 41 1 0 1.952780 8.684011 2.394450 42 1 0 0.432509 10.852798 -0.970793 43 1 0 -1.588969 11.502889 0.395276 44 1 0 -0.928835 11.082244 4.836476 45 1 0 -0.243737 10.104465 6.143917 46 1 0 -0.480508 6.499508 3.616454 47 1 0 -2.253849 6.508294 3.627322 48 1 0 -1.373932 7.424045 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912613 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649899 4.233975 4.798169 0.000000 5 N 5.478370 3.878235 5.597860 2.844132 0.000000 6 N 5.966954 5.181423 6.203054 3.087247 1.352380 7 N 7.662328 5.333610 5.655877 4.496124 2.188510 8 N 2.551514 5.245227 7.419557 2.769256 4.370986 9 N 9.342702 12.664007 13.174812 9.013434 10.137334 10 C 7.245830 5.847608 6.185638 4.064757 2.084073 11 C 6.630839 4.027313 5.250109 3.809354 1.344015 12 C 4.116667 2.997534 5.824504 2.421400 1.448512 13 C 4.044740 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994303 5.875190 2.438406 3.848747 15 C 3.698676 3.805790 5.595817 2.957752 5.055970 16 C 1.735132 4.216579 7.166717 2.940512 4.274559 17 C 1.718676 6.329091 9.533680 4.990700 5.948594 18 C 2.540310 6.336590 8.793460 4.088608 5.349917 19 C 8.188291 11.553483 12.277543 7.984606 9.145277 20 C 3.985199 7.619489 9.496117 4.762896 6.048652 21 C 4.700392 8.699382 10.845652 6.079224 7.033779 22 C 6.072946 9.922686 11.644808 6.964021 7.936004 23 C 6.758912 10.192077 11.232519 6.768061 7.978570 24 C 6.291657 9.293151 9.936070 5.616461 7.124680 25 C 4.977409 7.977646 8.996429 4.482269 6.110404 26 C 5.272026 2.370511 3.620361 2.359418 3.015915 27 C 6.427146 3.618994 2.345918 2.652813 3.658459 28 C 7.589514 4.071031 1.345600 4.035725 4.671490 29 C 7.833580 3.614200 2.349418 4.946730 5.143867 30 C 6.920621 2.343969 3.605362 4.795836 4.706537 31 C 5.607252 1.357383 4.059424 3.682315 3.678116 32 H 8.031493 6.921870 6.834325 4.789873 3.126075 33 H 6.815834 3.428454 5.047735 4.298625 2.133718 34 H 4.126725 4.773929 5.744286 0.976756 3.226559 35 H 2.845946 2.276814 6.219224 3.354606 4.119402 36 H 2.454162 7.241816 10.612195 6.053630 6.876742 37 H 4.424173 8.704524 11.368502 6.578874 7.285136 38 H 6.770028 10.780660 12.690459 7.983562 8.781596 39 H 7.115369 9.736171 9.779936 5.803417 7.450092 40 H 4.918855 7.365142 7.991751 3.636760 5.617835 41 H 6.570412 4.507546 2.585150 2.259022 3.775762 42 H 8.865254 4.503370 2.589682 5.989542 6.111282 43 H 7.355791 2.554364 4.505760 5.762297 5.433480 44 H 4.185683 2.295046 6.138837 3.358726 2.074191 45 H 3.534373 3.822507 6.767259 2.725056 2.042800 46 H 4.195639 4.643414 5.469947 2.619015 5.176611 47 H 3.435476 4.390281 6.570778 3.937690 5.960501 48 H 4.593105 3.474826 4.882228 3.363350 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436804 6.424546 0.000000 9 N 9.142669 11.224936 7.628818 0.000000 10 C 1.317461 1.358414 5.728641 9.908181 0.000000 11 C 2.200894 1.318890 5.661466 11.305674 2.087221 12 C 2.438190 3.602626 3.365125 10.020808 3.475684 13 C 3.302982 4.416526 2.969014 10.004182 4.296505 14 C 4.613319 5.899417 2.476920 10.046572 5.731517 15 C 5.742059 6.935329 3.180494 10.373921 6.785917 16 C 4.721754 6.437775 1.300355 8.885933 5.991420 17 C 6.056134 8.061212 2.302756 7.749728 7.368562 18 C 5.252276 7.373509 1.381613 6.857546 6.554335 19 C 8.216982 10.357843 6.488715 1.157267 9.068090 20 C 5.625550 7.859890 2.467326 5.383989 6.844054 21 C 6.528495 8.775551 3.729652 4.825812 7.701861 22 C 7.243642 9.488787 4.874544 3.504942 8.308145 23 C 7.164687 9.371552 5.086823 2.591442 8.136686 24 C 6.349241 8.516809 4.253989 3.506254 7.324917 25 C 5.527223 7.722105 2.875680 4.827685 6.637628 26 C 4.031309 4.377952 4.429001 11.343437 4.664799 27 C 4.406034 4.487626 5.191669 11.523257 4.790819 28 C 5.488857 5.064306 6.537641 12.839362 5.638474 29 C 6.178741 5.521614 7.207364 13.921164 6.310858 30 C 5.918390 5.428862 6.683416 13.782408 6.215433 31 C 4.911758 4.875578 5.357617 12.558053 5.440462 32 H 2.098082 2.150770 6.349063 9.607318 1.080977 33 H 3.229779 2.145388 6.157771 12.253245 3.146329 34 H 3.235873 5.018493 1.929500 8.155137 4.373613 35 H 5.091603 6.135383 3.316866 10.938077 6.148662 36 H 6.929997 8.955703 3.345055 7.701093 8.226991 37 H 6.898110 9.097889 4.065632 5.629531 8.095688 38 H 8.071104 10.295271 5.830997 3.486233 9.102920 39 H 6.606401 8.662471 4.894169 3.488738 7.462010 40 H 5.122208 7.213068 2.531135 5.640912 6.210923 41 H 4.199274 4.553897 4.943581 10.726034 4.595091 42 H 7.124695 6.246292 8.280078 14.923849 7.134936 43 H 6.711389 6.097370 7.438468 14.687990 6.981577 44 H 3.264293 3.957652 4.076511 10.949316 4.120785 45 H 2.522152 4.181759 2.755623 9.193591 3.747493 46 H 5.637460 6.960722 3.005699 9.656639 6.664927 47 H 6.639162 7.924165 3.473318 10.550704 7.744963 48 H 6.092316 6.951997 4.187299 11.338692 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387878 1.551794 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895757 3.918994 2.562195 1.535135 0.000000 16 C 5.460973 2.976565 2.526619 1.506870 2.481706 17 C 7.237192 4.808383 4.825891 3.916767 4.665652 18 C 6.682258 4.390951 4.276527 3.673138 4.351139 19 C 10.351906 8.950594 8.926295 8.920868 9.277189 20 C 7.385798 5.362753 5.287019 4.937540 5.489088 21 C 8.364020 6.396553 6.524330 6.143592 6.775152 22 C 9.235687 7.470972 7.588846 7.340812 7.892297 23 C 9.235477 7.660064 7.623381 7.539377 7.942152 24 C 8.358863 6.822829 6.598859 6.600134 6.884986 25 C 7.391402 5.631121 5.347243 5.240382 5.574357 26 C 3.311999 2.515357 1.525467 2.537235 2.998606 27 C 3.731044 3.582971 2.536059 3.621108 3.663294 28 C 4.390884 4.718159 3.805955 4.763975 4.653394 29 C 4.696751 5.075496 4.348072 5.118545 5.093788 30 C 4.365331 4.385767 3.844213 4.417134 4.636439 31 C 3.675492 3.103686 2.557340 3.122549 3.616535 32 H 3.130745 4.462273 5.222129 6.634952 7.636029 33 H 1.080389 2.862036 3.592704 4.875951 5.919937 34 H 4.384464 2.659767 1.930754 2.487762 3.083560 35 H 4.915120 2.739739 2.163999 1.091829 2.153637 36 H 8.160516 5.769484 5.885370 4.952579 5.662264 37 H 8.606001 6.548415 6.812624 6.305928 7.047807 38 H 10.068600 8.329365 8.548144 8.270003 8.869716 39 H 8.607375 7.279335 6.940856 7.076524 7.227968 40 H 6.849060 5.148769 4.635110 4.618615 4.803491 41 H 4.020811 3.828562 2.732590 3.865131 3.816867 42 H 5.526925 6.122381 5.430866 6.168567 6.056895 43 H 5.009399 5.062146 4.689651 5.088549 5.347396 44 H 2.724520 1.089771 2.184637 2.815755 4.227362 45 H 3.298827 1.089333 2.176865 2.736183 4.181811 46 H 6.072196 4.220914 2.782426 2.168839 1.091215 47 H 6.848091 4.711702 3.512103 2.171721 1.091911 48 H 5.883364 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027460 2.501069 3.716757 1.398980 22 C 5.973235 4.402499 3.771874 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434175 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160342 3.753872 2.487029 3.717968 1.398167 26 C 3.869716 6.254581 5.763594 10.293897 6.770144 27 C 4.878026 7.244881 6.564948 10.538134 7.382439 28 C 6.127616 8.532010 7.913568 11.874377 8.759856 29 C 6.575957 8.988998 8.555621 12.916943 9.552386 30 C 5.869607 8.217462 7.963349 12.727854 9.094800 31 C 4.530673 6.859872 6.611979 11.483295 7.765742 32 H 6.776100 7.968603 7.066418 8.861374 7.144848 33 H 5.741014 7.650186 7.229983 11.269636 8.082850 34 H 2.448336 4.198274 3.183708 7.098945 3.787536 35 H 2.120210 4.266231 4.331741 9.798993 5.703153 36 H 3.489827 1.079255 2.204844 6.597069 2.932505 37 H 4.820734 2.742283 2.723915 4.581858 2.158092 38 H 6.859419 5.066811 4.644552 2.672308 3.401577 39 H 6.183861 5.870724 4.631890 2.673248 3.401376 40 H 3.783051 4.021842 2.686339 4.590883 2.147741 41 H 4.900821 7.148288 6.294729 9.783823 6.925959 42 H 7.639238 10.054337 9.631251 13.935237 10.622324 43 H 6.509882 8.772620 8.658959 13.615404 9.865338 44 H 3.390314 5.162790 5.012912 9.863217 6.125605 45 H 2.567136 3.953426 3.546074 8.109794 4.479582 46 H 2.769495 4.793358 4.199244 8.596876 5.102585 47 H 2.685394 4.465261 4.391482 9.444830 5.586442 48 H 3.436861 5.699093 5.407458 10.257645 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034610 9.074353 9.030404 7.929616 6.722181 27 C 8.706916 9.614752 9.372729 8.158665 7.075338 28 C 10.087039 10.996344 10.732073 9.497193 8.436735 29 C 10.841951 11.850222 11.712321 10.532910 9.391945 30 C 10.318002 11.425046 11.449081 10.364571 9.136108 31 C 8.964113 10.093787 10.177020 9.143577 7.884611 32 H 7.911659 8.349608 8.073649 7.316508 6.821251 33 H 9.087929 10.044836 10.102590 9.209359 8.161395 34 H 5.111335 6.001101 5.843991 4.730828 3.544382 35 H 6.797344 8.065861 8.394495 7.543128 6.170680 36 H 2.929069 4.246124 5.260299 5.270808 4.274887 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269360 9.062953 8.689301 7.422378 6.439940 42 H 11.918763 12.916351 12.750167 11.550385 10.430799 43 H 11.041113 12.200251 12.307978 11.270251 10.009317 44 H 7.080221 8.232717 8.543686 7.774561 6.545545 45 H 5.411020 6.505209 6.800841 6.088228 4.905756 46 H 6.455766 7.444915 7.324906 6.171390 4.940107 47 H 6.781055 7.939147 8.094393 7.132337 5.818834 48 H 7.837401 8.942194 8.944735 7.837497 6.554501 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635000 5.624305 6.446027 7.207841 7.217152 33 H 3.157138 3.669707 4.074477 4.071758 3.605428 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761572 4.036355 4.988122 5.044749 4.092805 36 H 7.308944 8.320419 9.602257 10.029068 9.213601 37 H 8.333511 9.146155 10.511876 11.152752 10.504694 38 H 10.049772 10.635841 12.019132 12.842936 12.371296 39 H 8.154116 8.199395 9.485664 10.614087 10.587022 40 H 5.908084 6.144743 7.484241 8.489268 8.325871 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375856 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970131 4.035678 45 H 3.460783 4.488898 5.708140 6.128151 5.421872 46 H 3.319664 3.649487 4.729386 5.435568 5.219394 47 H 4.008629 4.724912 5.635375 5.959177 5.407613 48 H 2.672428 3.194764 3.928534 4.238822 3.853470 31 32 33 34 35 31 C 0.000000 32 H 6.478639 0.000000 33 H 3.111012 4.160716 0.000000 34 H 4.435242 5.004050 4.964412 0.000000 35 H 2.826507 7.126598 4.787634 3.488939 0.000000 36 H 7.858779 8.777913 8.578517 5.238600 5.210598 37 H 9.129106 8.372603 9.263824 5.639266 6.806681 38 H 11.024711 9.101911 10.881025 7.023363 8.932360 39 H 9.441586 7.363957 9.483504 5.015655 8.082007 40 H 7.132751 6.461796 7.580588 2.761131 5.632129 41 H 3.363317 5.285649 4.228044 3.181216 4.520390 42 H 3.383823 7.987980 4.836148 6.933093 6.051106 43 H 2.132349 8.003803 4.109344 6.554703 4.561182 44 H 2.796548 5.157871 2.684939 3.642908 2.565388 45 H 4.097462 4.597675 3.787437 2.557340 3.027410 46 H 4.243288 7.408113 6.250038 2.659243 3.059987 47 H 4.430731 8.591758 6.841202 3.889464 2.515439 48 H 3.071865 7.889223 5.747739 3.759648 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708825 2.456551 0.000000 39 H 6.282359 4.951177 4.297158 0.000000 40 H 4.743929 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819898 10.106368 7.360436 5.463407 42 H 11.090382 12.235043 13.914224 11.590660 9.507922 43 H 9.719742 11.143878 13.114573 11.545647 9.241590 44 H 6.058479 7.090685 9.037126 8.289121 6.108389 45 H 4.861922 5.513466 7.321465 6.658279 4.598180 46 H 5.801118 6.886460 8.469199 6.398355 4.060861 47 H 5.352407 6.962321 8.867702 7.551776 5.161306 48 H 6.692314 8.111156 9.929703 8.105146 5.719201 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969110 4.509653 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490879 6.389646 6.052974 4.763499 4.409064 47 H 4.893817 6.872693 5.986165 4.913118 4.827654 48 H 3.557321 5.134209 4.548539 4.419578 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301518 0.0724439 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751860701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000013 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2952 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3240 381. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000003 0.000000461 -0.000000022 2 9 0.000000389 0.000000779 0.000000406 3 9 0.000000013 0.000000570 0.000000006 4 8 -0.000000048 0.000000022 0.000000058 5 7 0.000000486 0.000000387 0.000000308 6 7 0.000000543 -0.000000309 0.000000452 7 7 0.000000294 0.000000196 0.000000721 8 7 -0.000000272 -0.000000091 0.000000072 9 7 -0.000000609 -0.000001594 -0.000000941 10 6 0.000000540 -0.000001060 0.000000454 11 6 0.000000850 -0.000000318 0.000000406 12 6 0.000000119 -0.000000298 0.000000345 13 6 0.000000248 0.000000652 0.000000011 14 6 -0.000000109 0.000000204 0.000000183 15 6 -0.000000152 0.000000684 -0.000000137 16 6 -0.000000215 0.000000308 -0.000000139 17 6 -0.000000174 0.000000032 -0.000000205 18 6 -0.000000009 -0.000000211 -0.000000427 19 6 -0.000000167 -0.000001549 -0.000000484 20 6 -0.000000226 -0.000000472 -0.000000170 21 6 -0.000000206 -0.000000676 -0.000000513 22 6 -0.000000146 -0.000001009 -0.000000506 23 6 -0.000000589 -0.000000994 -0.000000620 24 6 -0.000000447 -0.000000891 -0.000000690 25 6 -0.000000262 -0.000000671 -0.000000439 26 6 -0.000000042 0.000000522 0.000000248 27 6 0.000000140 0.000000455 -0.000000045 28 6 -0.000000025 0.000000589 0.000000451 29 6 0.000000114 0.000000968 0.000000211 30 6 0.000000310 0.000000970 0.000000348 31 6 0.000000124 0.000000783 0.000000589 32 1 0.000000611 -0.000000639 0.000000408 33 1 0.000000609 0.000000200 0.000000686 34 1 -0.000000120 -0.000000102 -0.000000100 35 1 -0.000000046 0.000000667 0.000000143 36 1 -0.000000090 -0.000000065 -0.000000127 37 1 -0.000000133 -0.000000585 -0.000000224 38 1 -0.000000225 -0.000001125 -0.000000442 39 1 -0.000000480 -0.000001043 -0.000000678 40 1 -0.000000403 -0.000000485 -0.000000447 41 1 -0.000000096 0.000000265 -0.000000076 42 1 0.000000141 0.000001054 0.000000398 43 1 0.000000313 0.000001161 0.000000540 44 1 0.000000342 0.000000312 0.000000409 45 1 0.000000340 0.000000068 0.000000311 46 1 -0.000000481 0.000000434 -0.000000352 47 1 -0.000000460 0.000000677 -0.000000262 48 1 -0.000000297 0.000000767 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001594 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000076 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= 5.46D-12 DEPred=-4.73D-11 R=-1.15D-01 Trust test=-1.15D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00292 0.00337 0.00391 0.00792 Eigenvalues --- 0.00969 0.01107 0.01268 0.01423 0.01642 Eigenvalues --- 0.01813 0.01884 0.02046 0.02115 0.02124 Eigenvalues --- 0.02176 0.02187 0.02212 0.02221 0.02223 Eigenvalues --- 0.02236 0.02238 0.02248 0.02258 0.02265 Eigenvalues --- 0.02275 0.02296 0.02301 0.02324 0.02372 Eigenvalues --- 0.02452 0.02509 0.02573 0.03271 0.04399 Eigenvalues --- 0.04676 0.04951 0.05151 0.05423 0.05522 Eigenvalues --- 0.05609 0.05976 0.06680 0.06826 0.07061 Eigenvalues --- 0.07329 0.08493 0.08519 0.09554 0.12710 Eigenvalues --- 0.15120 0.15614 0.15723 0.15956 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16026 0.16055 0.16206 0.17139 0.17348 Eigenvalues --- 0.18874 0.19326 0.20768 0.21991 0.22036 Eigenvalues --- 0.22480 0.22994 0.23233 0.23431 0.23766 Eigenvalues --- 0.24112 0.24505 0.24795 0.24869 0.25000 Eigenvalues --- 0.25000 0.25227 0.25792 0.25908 0.26463 Eigenvalues --- 0.27691 0.29075 0.29562 0.30265 0.30867 Eigenvalues --- 0.32810 0.33359 0.33980 0.34566 0.34682 Eigenvalues --- 0.34730 0.34941 0.34969 0.35103 0.35487 Eigenvalues --- 0.35533 0.35567 0.35593 0.35598 0.35662 Eigenvalues --- 0.35819 0.35930 0.36067 0.36268 0.36485 Eigenvalues --- 0.38625 0.40399 0.40544 0.42415 0.42718 Eigenvalues --- 0.43180 0.43597 0.45996 0.46118 0.46668 Eigenvalues --- 0.47060 0.47209 0.47340 0.47708 0.47970 Eigenvalues --- 0.48445 0.48852 0.49741 0.51621 0.52098 Eigenvalues --- 0.52627 0.53146 0.53987 0.55750 0.59891 Eigenvalues --- 0.64392 0.67038 1.30708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.12314684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51590114D-03 Quartic linear search produced a step of -0.59528. Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93247 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 -0.00000 2.84757 R25 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 0.00000 0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 -0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 -0.00000 0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 0.00000 0.00000 1.85610 A18 1.92622 -0.00000 -0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 -0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 -0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 0.00000 -0.00000 1.91232 A25 1.91372 -0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 0.00000 0.00000 -0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 -0.00000 0.00000 0.00000 1.88247 A30 1.90820 0.00000 0.00000 -0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 -0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 0.00000 -0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 -0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 -0.00000 0.00000 2.14093 A41 2.15871 -0.00000 -0.00000 0.00000 -0.00000 2.15871 A42 1.92825 0.00000 -0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 -0.00000 0.00000 2.10984 A44 2.24489 -0.00000 -0.00000 0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 -0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 0.00000 -0.00000 0.00000 -0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 0.00000 2.07654 A51 2.10768 0.00000 -0.00000 0.00000 -0.00000 2.10768 A52 2.09779 0.00000 -0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 0.00000 -0.00000 0.00000 0.00000 2.08974 A55 2.09971 0.00000 -0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 -0.00000 -0.00000 0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 -0.00000 0.00000 2.09957 A63 2.10723 0.00000 -0.00000 0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 -0.00000 0.00000 -0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 -0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 -0.00000 -0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07450 -0.00000 -0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 -0.00000 -0.00000 0.00000 -0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 -0.00000 -0.00000 0.00000 -0.00000 2.12279 A80 2.08123 0.00000 -0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 0.00000 -0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 -0.00000 -0.00000 0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 -0.00000 0.00000 3.14236 D1 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D2 3.11358 0.00000 0.00001 -0.00000 0.00000 3.11358 D3 0.00692 -0.00000 -0.00000 0.00000 0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 -0.00000 0.00000 -3.11407 D5 1.25993 -0.00000 0.00001 0.00000 0.00001 1.25993 D6 -0.84859 0.00000 0.00001 0.00000 0.00001 -0.84858 D7 -2.94678 -0.00000 0.00001 0.00000 0.00001 -2.94678 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 0.00000 0.00000 0.00000 0.00000 3.11698 D10 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D11 -3.13520 0.00000 0.00000 -0.00000 -0.00000 -3.13520 D12 -3.11484 -0.00000 -0.00000 -0.00000 -0.00000 -3.11484 D13 0.03518 0.00000 -0.00000 -0.00000 -0.00000 0.03518 D14 -1.56591 -0.00000 0.00000 0.00001 0.00001 -1.56590 D15 2.57478 0.00000 0.00000 0.00001 0.00001 2.57480 D16 0.53458 0.00000 0.00000 0.00001 0.00002 0.53460 D17 1.54400 -0.00000 0.00001 0.00001 0.00001 1.54402 D18 -0.59849 0.00000 0.00001 0.00001 0.00002 -0.59847 D19 -2.63869 0.00000 0.00001 0.00001 0.00002 -2.63867 D20 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D21 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D23 -3.13543 -0.00000 -0.00000 -0.00000 -0.00000 -3.13543 D24 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D25 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D26 -0.00713 -0.00000 0.00000 0.00000 0.00000 -0.00713 D27 -3.12025 -0.00000 -0.00001 0.00000 -0.00000 -3.12026 D28 0.01279 -0.00000 -0.00000 -0.00000 -0.00000 0.01279 D29 -3.14122 0.00000 -0.00000 0.00000 0.00000 -3.14122 D30 0.91991 0.00000 0.00001 0.00001 0.00001 0.91993 D31 3.03582 -0.00000 0.00000 0.00001 0.00001 3.03583 D32 -1.12895 -0.00000 0.00000 0.00001 0.00001 -1.12894 D33 3.04687 0.00000 0.00001 0.00001 0.00001 3.04688 D34 -1.12041 -0.00000 0.00000 0.00000 0.00001 -1.12040 D35 0.99801 -0.00000 0.00000 0.00000 0.00001 0.99802 D36 -1.14584 0.00000 0.00001 0.00001 0.00001 -1.14583 D37 0.97006 -0.00000 0.00000 0.00000 0.00001 0.97007 D38 3.08848 -0.00000 0.00001 0.00000 0.00001 3.08849 D39 -1.05190 -0.00000 0.00000 0.00000 0.00001 -1.05190 D40 1.07795 0.00000 0.00000 0.00000 0.00001 1.07796 D41 -3.13993 -0.00000 0.00000 0.00000 0.00001 -3.13992 D42 3.12061 -0.00000 0.00001 0.00000 0.00001 3.12062 D43 -1.03272 0.00000 0.00001 0.00000 0.00001 -1.03271 D44 1.03259 -0.00000 0.00000 0.00000 0.00001 1.03260 D45 1.01067 0.00000 0.00000 0.00000 0.00001 1.01067 D46 3.14052 0.00000 0.00001 0.00000 0.00001 3.14053 D47 -1.07736 0.00000 0.00000 0.00000 0.00001 -1.07735 D48 -0.01145 -0.00000 -0.00000 0.00000 -0.00000 -0.01145 D49 -3.13674 0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D50 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 D51 -1.05884 0.00000 0.00000 0.00000 0.00000 -1.05884 D52 -2.10762 -0.00000 -0.00000 0.00000 0.00000 -2.10762 D53 1.05027 -0.00000 -0.00000 0.00000 0.00000 1.05027 D54 1.00237 -0.00000 0.00000 0.00000 0.00001 1.00238 D55 3.09682 -0.00000 0.00000 0.00000 0.00001 3.09682 D56 -1.09522 -0.00000 0.00000 0.00000 0.00001 -1.09521 D57 -1.14168 0.00000 0.00000 0.00000 0.00001 -1.14167 D58 0.95277 0.00000 0.00000 0.00000 0.00001 0.95277 D59 3.04392 0.00000 0.00000 0.00000 0.00001 3.04392 D60 3.07894 -0.00000 0.00000 0.00000 0.00001 3.07894 D61 -1.10980 0.00000 0.00000 0.00000 0.00001 -1.10980 D62 0.98135 -0.00000 0.00000 0.00000 0.00001 0.98135 D63 2.38499 -0.00000 -0.00003 -0.00000 -0.00003 2.38495 D64 -0.78759 -0.00000 -0.00002 -0.00000 -0.00003 -0.78762 D65 -1.74569 -0.00000 -0.00003 -0.00000 -0.00003 -1.74572 D66 1.36492 -0.00000 -0.00002 -0.00000 -0.00003 1.36489 D67 0.32425 -0.00000 -0.00003 -0.00000 -0.00003 0.32422 D68 -2.84833 0.00000 -0.00002 -0.00000 -0.00003 -2.84836 D69 -0.01243 0.00000 0.00000 -0.00000 -0.00000 -0.01243 D70 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D71 3.10653 0.00000 -0.00000 0.00000 0.00000 3.10653 D72 -0.02163 -0.00000 -0.00000 0.00000 -0.00000 -0.02163 D73 2.84543 -0.00000 -0.00001 0.00001 0.00000 2.84543 D74 -0.29824 -0.00000 -0.00001 0.00001 0.00000 -0.29823 D75 -0.31027 -0.00000 -0.00001 0.00002 0.00000 -0.31026 D76 2.82925 -0.00000 -0.00001 0.00002 0.00000 2.82926 D77 3.12888 0.00000 -0.00000 0.00000 0.00000 3.12888 D78 -0.03060 -0.00000 -0.00000 0.00000 0.00000 -0.03060 D79 -0.01066 0.00000 -0.00000 0.00000 0.00000 -0.01066 D80 3.11304 -0.00000 -0.00000 0.00000 0.00000 3.11304 D81 -3.13206 0.00000 0.00000 -0.00000 -0.00000 -3.13206 D82 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D83 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D84 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D85 0.00655 -0.00000 -0.00000 0.00000 0.00000 0.00655 D86 3.13908 -0.00000 -0.00000 0.00000 0.00000 3.13908 D87 -3.11735 -0.00000 0.00000 -0.00000 -0.00000 -3.11735 D88 0.01518 0.00000 0.00000 -0.00000 -0.00000 0.01518 D89 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13909 D90 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D91 0.00653 0.00000 0.00000 -0.00000 -0.00000 0.00653 D92 -3.13175 0.00000 0.00000 -0.00000 -0.00000 -3.13175 D93 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D94 0.00256 0.00000 0.00000 -0.00000 0.00000 0.00256 D95 -0.00392 0.00000 0.00000 -0.00000 0.00000 -0.00392 D96 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D97 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D98 -3.13435 0.00000 -0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 -0.00000 0.00000 0.00000 3.13812 D100 0.00407 0.00000 -0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 -0.00000 -0.00000 -3.12619 D102 0.01442 0.00000 0.00000 -0.00000 0.00000 0.01442 D103 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D105 -0.01244 -0.00000 -0.00000 0.00000 0.00000 -0.01244 D106 3.12601 -0.00000 -0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 0.00000 -3.13829 D108 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D110 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 -0.00000 0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 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 0.000024 0.000004 NO Predicted change in Energy=-1.370422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977007 7.926775 6.671600 2 9 0 -1.995463 10.816298 2.821824 3 9 0 2.361782 9.384833 -0.060050 4 8 0 1.085301 8.420434 4.463552 5 7 0 1.126586 11.194115 5.091336 6 7 0 2.136265 10.915684 5.946880 7 7 0 2.712291 12.610459 4.572603 8 7 0 -0.491013 7.381821 6.489714 9 7 0 3.766926 4.254405 11.993175 10 6 0 3.059195 11.788211 5.596739 11 6 0 1.491605 12.203761 4.282786 12 6 0 -0.102507 10.427933 5.113351 13 6 0 -0.055451 9.191599 4.176693 14 6 0 -1.349962 8.337168 4.372017 15 6 0 -1.364795 7.114926 3.443284 16 6 0 -1.476349 7.878743 5.801887 17 6 0 -2.193030 7.230524 8.033387 18 6 0 -0.873614 7.014396 7.765437 19 6 0 2.984398 4.723149 11.280999 20 6 0 0.121735 6.432062 8.682929 21 6 0 -0.114325 6.373246 10.060595 22 6 0 0.817864 5.811666 10.914941 23 6 0 2.013763 5.303420 10.398949 24 6 0 2.264820 5.364325 9.025756 25 6 0 1.323509 5.925074 8.179369 26 6 0 0.066501 9.650688 2.727068 27 6 0 1.175795 9.299304 1.962188 28 6 0 1.278324 9.739979 0.654533 29 6 0 0.313162 10.529155 0.055917 30 6 0 -0.798741 10.887125 0.807616 31 6 0 -0.898467 10.445638 2.113518 32 1 0 4.014125 11.838669 6.100798 33 1 0 0.844424 12.606708 3.517260 34 1 0 0.922084 7.982236 5.321105 35 1 0 -2.207818 8.970844 4.138289 36 1 0 -2.743222 7.005217 8.934118 37 1 0 -1.027555 6.784320 10.475248 38 1 0 0.628397 5.772073 11.981176 39 1 0 3.192612 4.970560 8.627380 40 1 0 1.512950 5.967276 7.114081 41 1 0 1.952791 8.684017 2.394453 42 1 0 0.432512 10.852797 -0.970793 43 1 0 -1.588969 11.502880 0.395275 44 1 0 -0.928846 11.082233 4.836480 45 1 0 -0.243728 10.104463 6.143918 46 1 0 -0.480486 6.499497 3.616474 47 1 0 -2.253828 6.508280 3.627326 48 1 0 -1.373901 7.424024 2.396781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912591 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649894 4.233975 4.798172 0.000000 5 N 5.478341 3.878224 5.597857 2.844139 0.000000 6 N 5.966938 5.181412 6.203030 3.087242 1.352380 7 N 7.662297 5.333590 5.655882 4.496143 2.188510 8 N 2.551514 5.245229 7.419562 2.769262 4.371004 9 N 9.342703 12.664014 13.174823 9.013442 10.137375 10 C 7.245809 5.847592 6.185618 4.064763 2.084073 11 C 6.630802 4.027295 5.250123 3.809373 1.344015 12 C 4.116635 2.997533 5.824504 2.421400 1.448513 13 C 4.044729 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994304 5.875190 2.438405 3.848748 15 C 3.698696 3.805800 5.595820 2.957747 5.055971 16 C 1.735132 4.216573 7.166719 2.940513 4.274558 17 C 1.718676 6.329076 9.533682 4.990697 5.948577 18 C 2.540310 6.336585 8.793464 4.088610 5.349922 19 C 8.188292 11.553490 12.277554 7.984614 9.145315 20 C 3.985199 7.619489 9.496123 4.762901 6.048671 21 C 4.700392 8.699379 10.845654 6.079224 7.033788 22 C 6.072946 9.922686 11.644812 6.964022 7.936022 23 C 6.758912 10.192082 11.232529 6.768068 7.978604 24 C 6.291657 9.293159 9.936084 5.616473 7.124724 25 C 4.977410 7.977652 8.996442 4.482282 6.110444 26 C 5.272016 2.370511 3.620362 2.359419 3.015910 27 C 6.427142 3.618994 2.345918 2.652815 3.658456 28 C 7.589509 4.071031 1.345600 4.035727 4.671484 29 C 7.833572 3.614200 2.349418 4.946731 5.143858 30 C 6.920608 2.343969 3.605362 4.795837 4.706526 31 C 5.607238 1.357382 4.059424 3.682316 3.678106 32 H 8.031479 6.921853 6.834296 4.789876 3.126075 33 H 6.815789 3.428433 5.047772 4.298650 2.133718 34 H 4.126721 4.773929 5.744287 0.976756 3.226575 35 H 2.845943 2.276814 6.219219 3.354606 4.119404 36 H 2.454162 7.241797 10.612196 6.053626 6.876719 37 H 4.424173 8.704516 11.368500 6.578869 7.285131 38 H 6.770028 10.780658 12.690461 7.983561 8.781608 39 H 7.115369 9.736183 9.779956 5.803435 7.450149 40 H 4.918856 7.365151 7.991769 3.636780 5.617885 41 H 6.570412 4.507546 2.585150 2.259024 3.775763 42 H 8.865247 4.503370 2.589682 5.989544 6.111272 43 H 7.355776 2.554363 4.505760 5.762298 5.433467 44 H 4.185635 2.295045 6.138844 3.358725 2.074191 45 H 3.534344 3.822512 6.767258 2.725051 2.042800 46 H 4.195656 4.643425 5.469962 2.619013 5.176615 47 H 3.435509 4.390286 6.570780 3.937688 5.960502 48 H 4.593124 3.474842 4.882224 3.363339 5.265610 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436829 6.424572 0.000000 9 N 9.142723 11.225008 7.628818 0.000000 10 C 1.317460 1.358414 5.728670 9.908255 0.000000 11 C 2.200894 1.318890 5.661485 11.305727 2.087221 12 C 2.438190 3.602626 3.365132 10.020826 3.475684 13 C 3.302976 4.416531 2.969019 10.004191 4.296504 14 C 4.613320 5.899420 2.476918 10.046570 5.731519 15 C 5.742054 6.935335 3.180481 10.373899 6.785916 16 C 4.721760 6.437778 1.300355 8.885933 5.991426 17 C 6.056130 8.061197 2.302755 7.749728 7.368557 18 C 5.252292 7.373522 1.381613 6.857546 6.554354 19 C 8.217034 10.357909 6.488715 1.157267 9.068159 20 C 5.625582 7.859921 2.467326 5.383989 6.844091 21 C 6.528518 8.775570 3.729652 4.825812 7.701888 22 C 7.243674 9.488819 4.874544 3.504942 8.308185 23 C 7.164735 9.371610 5.086823 2.591442 8.136748 24 C 6.349299 8.516881 4.253988 3.506254 7.324992 25 C 5.527275 7.722166 2.875680 4.827685 6.637692 26 C 4.031294 4.377950 4.429005 11.343446 4.664786 27 C 4.406014 4.487631 5.191674 11.523267 4.790805 28 C 5.488833 5.064306 6.537645 12.839373 5.638453 29 C 6.178718 5.521603 7.207368 13.921175 6.310834 30 C 5.918370 5.428844 6.683419 13.782417 6.215410 31 C 4.911742 4.875564 5.357620 12.558061 5.440443 32 H 2.098082 2.150770 6.349096 9.607408 1.080977 33 H 3.229779 2.145388 6.157786 12.253291 3.146329 34 H 3.235885 5.018521 1.929505 8.155144 4.373633 35 H 5.091608 6.135381 3.316868 10.938080 6.148664 36 H 6.929989 8.955679 3.345055 7.701093 8.226979 37 H 6.898120 9.097888 4.065633 5.629531 8.095697 38 H 8.071130 10.295295 5.830997 3.486234 9.102953 39 H 6.606471 8.662563 4.894169 3.488738 7.462101 40 H 5.122268 7.213142 2.531134 5.640912 6.210997 41 H 4.199255 4.553913 4.943587 10.726045 4.595083 42 H 7.124671 6.246280 8.280081 14.923859 7.134910 43 H 6.711370 6.097347 7.438469 14.687999 6.981552 44 H 3.264296 3.957649 4.076510 10.949329 4.120785 45 H 2.522156 4.181758 2.755632 9.193603 3.747495 46 H 5.637454 6.960738 3.005679 9.656608 6.664930 47 H 6.639161 7.924171 3.473306 10.550681 7.744965 48 H 6.092303 6.951998 4.187287 11.338667 6.995584 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387884 1.551793 0.000000 14 C 4.799272 2.544999 1.563318 0.000000 15 C 5.895764 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976557 2.526618 1.506870 2.481707 17 C 7.237170 4.808360 4.825883 3.916766 4.665660 18 C 6.682262 4.390945 4.276527 3.673137 4.351134 19 C 10.351955 8.950610 8.926303 8.920866 9.277168 20 C 7.385819 5.362757 5.287022 4.937539 5.489076 21 C 8.364029 6.396550 6.524329 6.143591 6.775143 22 C 9.235707 7.470974 7.588848 7.340810 7.892284 23 C 9.235518 7.660077 7.623388 7.539376 7.942133 24 C 8.358918 6.822850 6.598871 6.600132 6.884963 25 C 7.391449 5.631139 5.347254 5.240379 5.574336 26 C 3.312003 2.515356 1.525467 2.537235 2.998611 27 C 3.731056 3.582971 2.536060 3.621109 3.663298 28 C 4.390892 4.718160 3.805955 4.763975 4.653398 29 C 4.696749 5.075496 4.348072 5.118545 5.093796 30 C 4.365321 4.385766 3.844213 4.417134 4.636448 31 C 3.675482 3.103686 2.557340 3.122549 3.616543 32 H 3.130745 4.462273 5.222126 6.634955 7.636027 33 H 1.080389 2.862036 3.592715 4.875953 5.919949 34 H 4.384488 2.659771 1.930754 2.487758 3.083546 35 H 4.915116 2.739743 2.164000 1.091829 2.153636 36 H 8.160485 5.769457 5.885361 4.952579 5.662275 37 H 8.605992 6.548403 6.812619 6.305927 7.047805 38 H 10.068612 8.329363 8.548144 8.270002 8.869706 39 H 8.607446 7.279363 6.940871 7.076521 7.227940 40 H 6.849119 5.148794 4.635125 4.618612 4.803465 41 H 4.020832 3.828563 2.732591 3.865132 3.816867 42 H 5.526923 6.122382 5.430866 6.168567 6.056903 43 H 5.009383 5.062146 4.689651 5.088549 5.347406 44 H 2.724515 1.089772 2.184636 2.815750 4.227359 45 H 3.298825 1.089333 2.176866 2.736188 4.181812 46 H 6.072211 4.220914 2.782429 2.168840 1.091215 47 H 6.848095 4.711702 3.512103 2.171720 1.091911 48 H 5.883369 4.244957 2.833853 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027460 2.501069 3.716758 1.398980 22 C 5.973235 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160342 3.753873 2.487029 3.717968 1.398167 26 C 3.869715 6.254575 5.763594 10.293906 6.770147 27 C 4.878027 7.244880 6.564950 10.538144 7.382444 28 C 6.127616 8.532008 7.913571 11.874387 8.759861 29 C 6.575957 8.988993 8.555622 12.916953 9.552390 30 C 5.869605 8.217453 7.963347 12.727862 9.094802 31 C 4.530670 6.859862 6.611976 11.483302 7.765744 32 H 6.776109 7.968605 7.066444 8.861458 7.144894 33 H 5.741007 7.650156 7.229981 11.269678 8.082864 34 H 2.448335 4.198272 3.183709 7.098952 3.787540 35 H 2.120210 4.266230 4.331742 9.798996 5.703155 36 H 3.489826 1.079255 2.204844 6.597069 2.932504 37 H 4.820734 2.742283 2.723915 4.581859 2.158092 38 H 6.859419 5.066811 4.644552 2.672308 3.401577 39 H 6.183861 5.870725 4.631890 2.673248 3.401376 40 H 3.783050 4.021842 2.686338 4.590883 2.147741 41 H 4.900824 7.148291 6.294734 9.783833 6.925966 42 H 7.639237 10.054332 9.631251 13.935247 10.622327 43 H 6.509878 8.772609 8.658955 13.615411 9.865339 44 H 3.390298 5.162755 5.012897 9.863227 6.125601 45 H 2.567132 3.953403 3.546067 8.109805 4.479584 46 H 2.769493 4.793363 4.199233 8.596846 5.102566 47 H 2.685398 4.465279 4.391481 9.444809 5.586433 48 H 3.436861 5.699101 5.407453 10.257623 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034609 9.074354 9.030411 7.929628 6.722191 27 C 8.706917 9.614755 9.372738 8.158678 7.075350 28 C 10.087039 10.996347 10.732082 9.497206 8.436747 29 C 10.841951 11.850225 11.712329 10.532922 9.391955 30 C 10.318001 11.425048 11.449087 10.364582 9.136117 31 C 8.964111 10.093788 10.177026 9.143587 7.884620 32 H 7.911696 8.349660 8.073724 7.316596 6.821325 33 H 9.087931 10.044849 10.102624 9.209407 8.161435 34 H 5.111336 6.001103 5.843998 4.730839 3.544394 35 H 6.797347 8.065864 8.394498 7.543130 6.170681 36 H 2.929068 4.246123 5.260299 5.270808 4.274887 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269363 9.062957 8.689310 7.422392 6.439955 42 H 11.918763 12.916353 12.750175 11.550397 10.430810 43 H 11.041111 12.200252 12.307984 11.270260 10.009324 44 H 7.080210 8.232713 8.543692 7.774575 6.545555 45 H 5.411015 6.505209 6.800850 6.088244 4.905770 46 H 6.455749 7.444894 7.324878 6.171358 4.940077 47 H 6.781051 7.939138 8.094374 7.132311 5.818811 48 H 7.837392 8.942180 8.944715 7.837472 6.554479 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634984 5.624285 6.445999 7.207810 7.217124 33 H 3.157154 3.669738 4.074507 4.071776 3.605430 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761570 4.036352 4.988118 5.044744 4.092801 36 H 7.308936 8.320417 9.602255 10.029062 9.213591 37 H 8.333506 9.146152 10.511872 11.152747 10.504688 38 H 10.049772 10.635842 12.019133 12.842936 12.371295 39 H 8.154131 8.199413 9.485682 10.614103 10.587037 40 H 5.908099 6.144761 7.484258 8.489282 8.325883 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736723 3.983704 4.915478 4.970137 4.035683 45 H 3.460783 4.488897 5.708139 6.128152 5.421874 46 H 3.319675 3.649500 4.729401 5.435585 5.219411 47 H 4.008631 4.724914 5.635377 5.959181 5.407617 48 H 2.672430 3.194760 3.928533 4.238828 3.853482 31 32 33 34 35 31 C 0.000000 32 H 6.478618 0.000000 33 H 3.111011 4.160716 0.000000 34 H 4.435242 5.004070 4.964437 0.000000 35 H 2.826503 7.126601 4.787627 3.488938 0.000000 36 H 7.858767 8.777910 8.578477 5.238598 5.210597 37 H 9.129099 8.372622 9.263807 5.639263 6.806685 38 H 11.024710 9.101956 10.881029 7.023363 8.932364 39 H 9.441600 7.364063 9.483569 5.015670 8.082008 40 H 7.132762 6.461878 7.580641 2.761150 5.632129 41 H 3.363317 5.285633 4.228082 3.181218 4.520388 42 H 3.383823 7.987946 4.836165 6.933093 6.051101 43 H 2.132349 8.003775 4.109334 6.554702 4.561178 44 H 2.796551 5.157873 2.684931 3.642909 2.565386 45 H 4.097464 4.597678 3.787432 2.557341 3.027423 46 H 4.243302 7.408114 6.250061 2.659226 3.059987 47 H 4.430735 8.591760 6.841207 3.889454 2.515437 48 H 3.071877 7.889211 5.747752 3.759630 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316763 0.000000 38 H 4.708824 2.456551 0.000000 39 H 6.282360 4.951177 4.297158 0.000000 40 H 4.743929 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819896 10.106370 7.360456 5.463428 42 H 11.090376 12.235039 13.914225 11.590677 9.507937 43 H 9.719729 11.143871 13.114571 11.545661 9.241600 44 H 6.058437 7.090664 9.037118 8.289143 6.108406 45 H 4.861894 5.513452 7.321461 6.658302 4.598201 46 H 5.801126 6.886449 8.469180 6.398318 4.060825 47 H 5.352429 6.962326 8.867697 7.551744 5.161276 48 H 6.692326 8.111154 9.929692 8.105116 5.719174 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474233 5.969117 4.509658 0.000000 45 H 4.571745 7.185849 6.067302 1.770541 0.000000 46 H 3.490889 6.389664 6.052991 4.763497 4.409060 47 H 4.893817 6.872696 5.986169 4.913113 4.827657 48 H 3.557312 5.134215 4.548554 4.419581 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301523 0.0724436 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4748876048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-66937.chk" B after Tr= -0.000011 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000024 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2485. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1156. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000101 0.000000248 -0.000000074 2 9 0.000000288 0.000000829 0.000000449 3 9 -0.000000061 0.000000598 0.000000087 4 8 -0.000000061 0.000000060 -0.000000023 5 7 0.000000495 -0.000000274 0.000000394 6 7 0.000000228 -0.000000061 0.000000395 7 7 0.000000847 -0.000000336 0.000000484 8 7 -0.000000118 0.000000077 -0.000000299 9 7 -0.000000516 -0.000001632 -0.000000858 10 6 0.000000562 -0.000000527 0.000000523 11 6 0.000000488 0.000000051 0.000000690 12 6 0.000000327 0.000000113 0.000000292 13 6 0.000000020 0.000000288 0.000000054 14 6 -0.000000075 0.000000445 0.000000119 15 6 -0.000000327 0.000000598 -0.000000169 16 6 -0.000000311 0.000000273 -0.000000156 17 6 -0.000000222 0.000000037 -0.000000085 18 6 -0.000000175 -0.000000216 -0.000000127 19 6 -0.000000360 -0.000001460 -0.000000652 20 6 -0.000000200 -0.000000517 -0.000000306 21 6 -0.000000203 -0.000000692 -0.000000315 22 6 -0.000000235 -0.000000934 -0.000000460 23 6 -0.000000424 -0.000001067 -0.000000637 24 6 -0.000000425 -0.000000961 -0.000000615 25 6 -0.000000306 -0.000000633 -0.000000457 26 6 0.000000092 0.000000488 0.000000188 27 6 -0.000000073 0.000000458 0.000000177 28 6 0.000000109 0.000000605 0.000000138 29 6 0.000000131 0.000000921 0.000000330 30 6 0.000000192 0.000000959 0.000000468 31 6 0.000000258 0.000000714 0.000000382 32 1 0.000000572 -0.000000694 0.000000427 33 1 0.000000593 0.000000244 0.000000601 34 1 -0.000000019 -0.000000083 -0.000000101 35 1 0.000000079 0.000000641 0.000000200 36 1 -0.000000128 -0.000000075 -0.000000130 37 1 -0.000000104 -0.000000568 -0.000000242 38 1 -0.000000212 -0.000001101 -0.000000463 39 1 -0.000000499 -0.000001037 -0.000000686 40 1 -0.000000393 -0.000000509 -0.000000492 41 1 -0.000000061 0.000000240 -0.000000024 42 1 0.000000174 0.000001059 0.000000373 43 1 0.000000325 0.000001165 0.000000551 44 1 0.000000426 0.000000335 0.000000497 45 1 0.000000305 -0.000000040 0.000000247 46 1 -0.000000421 0.000000450 -0.000000333 47 1 -0.000000391 0.000000732 -0.000000244 48 1 -0.000000295 0.000000790 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001632 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000071 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= 7.73D-12 DEPred=-1.37D-11 R=-5.64D-01 Trust test=-5.64D-01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00307 0.00392 0.00444 0.00790 Eigenvalues --- 0.00978 0.01110 0.01261 0.01422 0.01641 Eigenvalues --- 0.01813 0.01886 0.02037 0.02115 0.02124 Eigenvalues --- 0.02176 0.02187 0.02213 0.02222 0.02224 Eigenvalues --- 0.02238 0.02238 0.02255 0.02259 0.02266 Eigenvalues --- 0.02277 0.02296 0.02301 0.02324 0.02393 Eigenvalues --- 0.02450 0.02508 0.02578 0.03268 0.04403 Eigenvalues --- 0.04681 0.04949 0.05151 0.05401 0.05520 Eigenvalues --- 0.05607 0.05973 0.06683 0.06769 0.07009 Eigenvalues --- 0.07200 0.08487 0.08521 0.09539 0.12720 Eigenvalues --- 0.15044 0.15603 0.15746 0.15961 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16013 Eigenvalues --- 0.16020 0.16048 0.16200 0.17178 0.17361 Eigenvalues --- 0.18837 0.19337 0.20766 0.22034 0.22088 Eigenvalues --- 0.22587 0.22989 0.23229 0.23404 0.23768 Eigenvalues --- 0.24116 0.24514 0.24826 0.24963 0.25001 Eigenvalues --- 0.25003 0.25241 0.25763 0.25888 0.26530 Eigenvalues --- 0.27607 0.29015 0.29555 0.30259 0.30862 Eigenvalues --- 0.32811 0.33353 0.33932 0.34552 0.34670 Eigenvalues --- 0.34728 0.34929 0.34943 0.35100 0.35483 Eigenvalues --- 0.35532 0.35567 0.35591 0.35601 0.35663 Eigenvalues --- 0.35815 0.35932 0.36064 0.36259 0.36483 Eigenvalues --- 0.38662 0.40461 0.40554 0.42417 0.42707 Eigenvalues --- 0.43204 0.43592 0.46015 0.46119 0.46640 Eigenvalues --- 0.46988 0.47104 0.47290 0.47712 0.47881 Eigenvalues --- 0.48433 0.48827 0.49632 0.51595 0.52058 Eigenvalues --- 0.52655 0.53155 0.53980 0.55813 0.59908 Eigenvalues --- 0.64515 0.66966 1.30709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.22936203D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52392036D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54281 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 -0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 0.00000 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A59 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 -0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 0.00000 0.00000 -0.00000 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-3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.415903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977006 7.926771 6.671599 2 9 0 -1.995477 10.816284 2.821809 3 9 0 2.361795 9.384850 -0.060039 4 8 0 1.085298 8.420449 4.463558 5 7 0 1.126571 11.194116 5.091351 6 7 0 2.136218 10.915702 5.946939 7 7 0 2.712306 12.610431 4.572632 8 7 0 -0.491013 7.381818 6.489707 9 7 0 3.766938 4.254403 11.993158 10 6 0 3.059167 11.788212 5.596805 11 6 0 1.491626 12.203736 4.282785 12 6 0 -0.102526 10.427940 5.113346 13 6 0 -0.055458 9.191603 4.176692 14 6 0 -1.349966 8.337164 4.372012 15 6 0 -1.364791 7.114924 3.443278 16 6 0 -1.476352 7.878738 5.801882 17 6 0 -2.193026 7.230527 8.033387 18 6 0 -0.873610 7.014397 7.765432 19 6 0 2.984409 4.723149 11.280984 20 6 0 0.121741 6.432064 8.682922 21 6 0 -0.114290 6.373302 10.060595 22 6 0 0.817901 5.811722 10.914939 23 6 0 2.013772 5.303421 10.398936 24 6 0 2.264801 5.364273 9.025736 25 6 0 1.323489 5.925024 8.179351 26 6 0 0.066497 9.650690 2.727066 27 6 0 1.175797 9.299314 1.962193 28 6 0 1.278330 9.739988 0.654537 29 6 0 0.313166 10.529156 0.055916 30 6 0 -0.798745 10.887118 0.807608 31 6 0 -0.898474 10.445632 2.113509 32 1 0 4.014079 11.838677 6.100896 33 1 0 0.844475 12.606665 3.517224 34 1 0 0.922080 7.982246 5.321108 35 1 0 -2.207824 8.970836 4.138284 36 1 0 -2.743214 7.005219 8.934120 37 1 0 -1.027499 6.784419 10.475254 38 1 0 0.628457 5.772170 11.981180 39 1 0 3.192572 4.970465 8.627353 40 1 0 1.512907 5.967186 7.114058 41 1 0 1.952795 8.684034 2.394463 42 1 0 0.432519 10.852798 -0.970794 43 1 0 -1.588975 11.502866 0.395261 44 1 0 -0.928859 11.082242 4.836462 45 1 0 -0.243764 10.104472 6.143912 46 1 0 -0.480477 6.499501 3.616466 47 1 0 -2.253818 6.508270 3.627320 48 1 0 -1.373900 7.424023 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912593 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649890 4.233975 4.798171 0.000000 5 N 5.478327 3.878242 5.597861 2.844127 0.000000 6 N 5.966901 5.181431 6.203078 3.087255 1.352380 7 N 7.662285 5.333626 5.655871 4.496110 2.188510 8 N 2.551514 5.245231 7.419556 2.769258 4.370994 9 N 9.342701 12.664018 13.174804 9.013435 10.137361 10 C 7.245778 5.847621 6.185658 4.064756 2.084073 11 C 6.630802 4.027327 5.250089 3.809336 1.344015 12 C 4.116629 2.997535 5.824502 2.421399 1.448513 13 C 4.044726 2.870360 4.881634 1.406519 2.498770 14 C 2.846715 2.994303 5.875192 2.438407 3.848747 15 C 3.698702 3.805793 5.595823 2.957753 5.055971 16 C 1.735131 4.216575 7.166719 2.940512 4.274551 17 C 1.718676 6.329078 9.533679 4.990691 5.948557 18 C 2.540309 6.336587 8.793457 4.088603 5.349904 19 C 8.188290 11.553493 12.277536 7.984606 9.145301 20 C 3.985198 7.619491 9.496113 4.762893 6.048652 21 C 4.700394 8.699366 10.845628 6.079198 7.033730 22 C 6.072947 9.922676 11.644784 6.963999 7.935970 23 C 6.758911 10.192085 11.232513 6.768060 7.978588 24 C 6.291654 9.293175 9.936084 5.616485 7.124747 25 C 4.977406 7.977670 8.996445 4.482298 6.110470 26 C 5.272016 2.370511 3.620361 2.359418 3.015919 27 C 6.427142 3.618994 2.345918 2.652814 3.658460 28 C 7.589511 4.071031 1.345600 4.035726 4.671492 29 C 7.833575 3.614200 2.349418 4.946731 5.143871 30 C 6.920612 2.343969 3.605362 4.795836 4.706543 31 C 5.607240 1.357382 4.059424 3.682316 3.678122 32 H 8.031437 6.921883 6.834357 4.789877 3.126075 33 H 6.815806 3.428468 5.047689 4.298599 2.133718 34 H 4.126715 4.773930 5.744286 0.976757 3.226563 35 H 2.845944 2.276813 6.219224 3.354607 4.119406 36 H 2.454164 7.241800 10.612194 6.053619 6.876697 37 H 4.424177 8.704490 11.368463 6.578829 7.285043 38 H 6.770031 10.780640 12.690425 7.983528 8.781535 39 H 7.115364 9.736210 9.779967 5.803462 7.450201 40 H 4.918848 7.365183 7.991790 3.636825 5.617953 41 H 6.570410 4.507546 2.585150 2.259023 3.775760 42 H 8.865251 4.503370 2.589682 5.989543 6.111286 43 H 7.355780 2.554364 4.505760 5.762298 5.433487 44 H 4.185646 2.295046 6.138833 3.358725 2.074193 45 H 3.534325 3.822505 6.767260 2.725056 2.042798 46 H 4.195664 4.643417 5.469958 2.619018 5.176611 47 H 3.435518 4.390282 6.570784 3.937692 5.960501 48 H 4.593128 3.474831 4.882232 3.363348 5.265615 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436810 6.424549 0.000000 9 N 9.142698 11.224957 7.628817 0.000000 10 C 1.317460 1.358414 5.728644 9.908206 0.000000 11 C 2.200894 1.318890 5.661471 11.305697 2.087221 12 C 2.438189 3.602627 3.365137 10.020835 3.475684 13 C 3.302989 4.416522 2.969018 10.004189 4.296509 14 C 4.613321 5.899416 2.476917 10.046567 5.731518 15 C 5.742064 6.935327 3.180479 10.373894 6.785920 16 C 4.721743 6.437766 1.300356 8.885932 5.991408 17 C 6.056083 8.061171 2.302756 7.749727 7.368511 18 C 5.252253 7.373491 1.381613 6.857545 6.554311 19 C 8.217006 10.357860 6.488714 1.157267 9.068109 20 C 5.625543 7.859881 2.467325 5.383988 6.844042 21 C 6.528427 8.775487 3.729647 4.825812 7.701786 22 C 7.243591 9.488735 4.874540 3.504942 8.308084 23 C 7.164703 9.371562 5.086822 2.591442 8.136696 24 C 6.349323 8.516878 4.253992 3.506254 7.324997 25 C 5.527302 7.722170 2.875685 4.827685 6.637703 26 C 4.031325 4.377955 4.429003 11.343441 4.664813 27 C 4.406055 4.487622 5.191669 11.523255 4.790835 28 C 5.488879 5.064306 6.537641 12.839359 5.638494 29 C 6.178761 5.521621 7.207365 13.921164 6.310879 30 C 5.918407 5.428875 6.683418 13.782412 6.215453 31 C 4.911772 4.875590 5.357619 12.558059 5.440478 32 H 2.098082 2.150770 6.349065 9.607343 1.080977 33 H 3.229778 2.145388 6.157776 12.253266 3.146329 34 H 3.235886 5.018488 1.929500 8.155139 4.373617 35 H 5.091605 6.135389 3.316867 10.938079 6.148666 36 H 6.929934 8.955651 3.345055 7.701090 8.226927 37 H 6.897989 9.097775 4.065623 5.629532 8.095557 38 H 8.071019 10.295185 5.830991 3.486233 9.102822 39 H 6.606538 8.662592 4.894175 3.488737 7.462150 40 H 5.122353 7.213190 2.531145 5.640913 6.211064 41 H 4.199294 4.553886 4.943581 10.726029 4.595104 42 H 7.124716 6.246301 8.280078 14.923847 7.134959 43 H 6.711404 6.097388 7.438469 14.687996 6.981598 44 H 3.264290 3.957657 4.076526 10.949347 4.120785 45 H 2.522143 4.181758 2.755640 9.193624 3.747487 46 H 5.637467 6.960717 3.005679 9.656602 6.664930 47 H 6.639165 7.924164 3.473302 10.550672 7.744964 48 H 6.092324 6.951997 4.187286 11.338663 6.995600 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387870 1.551794 0.000000 14 C 4.799269 2.545000 1.563319 0.000000 15 C 5.895753 3.918994 2.562196 1.535135 0.000000 16 C 5.460966 2.976560 2.526617 1.506870 2.481707 17 C 7.237159 4.808355 4.825879 3.916767 4.665666 18 C 6.682245 4.390946 4.276523 3.673136 4.351135 19 C 10.351925 8.950618 8.926300 8.920863 9.277163 20 C 7.385796 5.362760 5.287019 4.937537 5.489075 21 C 8.363971 6.396523 6.524308 6.143584 6.775149 22 C 9.235649 7.470953 7.588830 7.340804 7.892288 23 C 9.235490 7.660083 7.623385 7.539373 7.942129 24 C 8.358925 6.822885 6.598886 6.600134 6.884951 25 C 7.391462 5.631177 5.347272 5.240383 5.574325 26 C 3.311993 2.515356 1.525467 2.537235 2.998609 27 C 3.731027 3.582970 2.536059 3.621110 3.663299 28 C 4.390869 4.718158 3.805955 4.763976 4.653399 29 C 4.696745 5.075494 4.348072 5.118546 5.093794 30 C 4.365334 4.385766 3.844213 4.417135 4.636444 31 C 3.675496 3.103686 2.557340 3.122549 3.616539 32 H 3.130745 4.462273 5.222135 6.634954 7.636035 33 H 1.080389 2.862038 3.592690 4.875948 5.919928 34 H 4.384458 2.659774 1.930755 2.487758 3.083549 35 H 4.915125 2.739741 2.163999 1.091829 2.153636 36 H 8.160475 5.769451 5.885357 4.952580 5.662282 37 H 8.605908 6.548349 6.812583 6.305916 7.047815 38 H 10.068534 8.329327 8.548117 8.269994 8.869712 39 H 8.607478 7.279419 6.940900 7.076527 7.227924 40 H 6.849169 5.148864 4.635165 4.618621 4.803444 41 H 4.020789 3.828561 2.732591 3.865133 3.816870 42 H 5.526919 6.122380 5.430866 6.168569 6.056902 43 H 5.009408 5.062146 4.689651 5.088550 5.347402 44 H 2.724528 1.089771 2.184637 2.815759 4.227365 45 H 3.298830 1.089333 2.176865 2.736182 4.181809 46 H 6.072188 4.220916 2.782429 2.168840 1.091215 47 H 6.848088 4.711702 3.512104 2.171720 1.091911 48 H 5.883360 4.244958 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226722 0.000000 21 C 4.717858 3.027465 2.501069 3.716758 1.398980 22 C 5.973233 4.402503 3.771874 2.452088 2.418959 23 C 6.320295 5.196797 4.266118 1.434176 2.792547 24 C 5.541840 4.933546 3.763098 2.452553 2.418761 25 C 4.160344 3.753867 2.487028 3.717968 1.398167 26 C 3.869715 6.254573 5.763590 10.293900 6.770143 27 C 4.878026 7.244877 6.564945 10.538132 7.382436 28 C 6.127616 8.532006 7.913565 11.874374 8.759853 29 C 6.575957 8.988993 8.555618 12.916943 9.552384 30 C 5.869606 8.217454 7.963346 12.727858 9.094799 31 C 4.530671 6.859863 6.611975 11.483300 7.765742 32 H 6.776087 7.968546 7.066390 8.861392 7.144831 33 H 5.741010 7.650163 7.229976 11.269655 8.082851 34 H 2.448332 4.198264 3.183701 7.098946 3.787532 35 H 2.120210 4.266231 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204843 6.597066 2.932503 37 H 4.820727 2.742295 2.723914 4.581859 2.158091 38 H 6.859415 5.066817 4.644553 2.672308 3.401577 39 H 6.183865 5.870718 4.631890 2.673248 3.401376 40 H 3.783055 4.021832 2.686337 4.590884 2.147741 41 H 4.900822 7.148285 6.294725 9.783818 6.925955 42 H 7.639238 10.054333 9.631248 13.935236 10.622321 43 H 6.509880 8.772612 8.658956 13.615409 9.865339 44 H 3.390313 5.162767 5.012911 9.863245 6.125616 45 H 2.567129 3.953391 3.546068 8.109824 4.479592 46 H 2.769495 4.793371 4.199236 8.596841 5.102567 47 H 2.685397 4.465286 4.391482 9.444800 5.586431 48 H 3.436861 5.699105 5.407454 10.257619 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034588 9.074335 9.030406 7.929638 6.722205 27 C 8.706893 9.614731 9.372726 8.158684 7.075359 28 C 10.087016 10.996323 10.732070 9.497209 8.436754 29 C 10.841930 11.850204 11.712320 10.532928 9.391964 30 C 10.317983 11.425031 11.449083 10.364592 9.136129 31 C 8.964094 10.093772 10.177024 9.143599 7.884634 32 H 7.911572 8.349536 8.073658 7.316596 6.821330 33 H 9.087890 10.044807 10.102603 9.209413 8.161447 34 H 5.111311 6.001082 5.843991 4.730851 3.544411 35 H 6.797340 8.065859 8.394497 7.543134 6.170686 36 H 2.929079 4.246130 5.260296 5.270798 4.274876 37 H 1.083932 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867489 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269335 9.062929 8.689296 7.422395 6.439961 42 H 11.918743 12.916332 12.750165 11.550402 10.430817 43 H 11.041096 12.200238 12.307982 11.270271 10.009337 44 H 7.080198 8.232706 8.543709 7.774616 6.545600 45 H 5.410989 6.505193 6.800867 6.088292 4.905821 46 H 6.455758 7.444900 7.324874 6.171345 4.940064 47 H 6.781064 7.939146 8.094367 7.132290 5.818788 48 H 7.837395 8.942183 8.944711 7.837464 6.554471 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635018 5.624329 6.446057 7.207870 7.217177 33 H 3.157117 3.669669 4.074438 4.071730 3.605417 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988122 5.044748 4.092804 36 H 7.308934 8.320414 9.602254 10.029063 9.213593 37 H 8.333472 9.146115 10.511837 11.152715 10.504658 38 H 10.049744 10.635809 12.019100 12.842907 12.371270 39 H 8.154154 8.199431 9.485698 10.614120 10.587058 40 H 5.908131 6.144789 7.484282 8.489306 8.325910 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407119 3.867154 3.375856 2.163656 1.083347 44 H 2.736718 3.983696 4.915468 4.970126 4.035674 45 H 3.460783 4.488898 5.708139 6.128150 5.421870 46 H 3.319670 3.649496 4.729396 5.435578 5.219403 47 H 4.008631 4.724916 5.635380 5.959182 5.407617 48 H 2.672430 3.194766 3.928538 4.238828 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478659 0.000000 33 H 3.111005 4.160716 0.000000 34 H 4.435242 5.004057 4.964400 0.000000 35 H 2.826505 7.126601 4.787640 3.488937 0.000000 36 H 7.858768 8.777841 8.578489 5.238589 5.210598 37 H 9.129069 8.372457 9.263748 5.639226 6.806672 38 H 11.024686 9.101796 10.880972 7.023334 8.932356 39 H 9.441624 7.364115 9.483592 5.015697 8.082016 40 H 7.132792 6.461948 7.580679 2.761198 5.632139 41 H 3.363317 5.285671 4.228002 3.181216 4.520390 42 H 3.383823 7.988012 4.836121 6.933092 6.051105 43 H 2.132349 8.003828 4.109343 6.554703 4.561181 44 H 2.796546 5.157870 2.684952 3.642915 2.565393 45 H 4.097460 4.597667 3.787443 2.557350 3.027410 46 H 4.243295 7.408119 6.250024 2.659230 3.059987 47 H 4.430733 8.591761 6.841196 3.889454 2.515438 48 H 3.071871 7.889234 5.747728 3.759636 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316792 0.000000 38 H 4.708837 2.456552 0.000000 39 H 6.282347 4.951178 4.297159 0.000000 40 H 4.743913 4.291756 4.950673 2.470786 0.000000 41 H 8.224235 8.819857 10.106334 7.360473 5.463456 42 H 11.090377 12.235006 13.914195 11.590692 9.507959 43 H 9.719733 11.143844 13.114549 11.545682 9.241627 44 H 6.058449 7.090627 9.037096 8.289201 6.108475 45 H 4.861880 5.513395 7.321428 6.658371 4.598284 46 H 5.801135 6.886463 8.469190 6.398298 4.060799 47 H 5.352439 6.962351 8.867713 7.551711 5.161234 48 H 6.692332 8.111160 9.929696 8.105104 5.719160 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474226 5.969105 4.509650 0.000000 45 H 4.571749 7.185847 6.067296 1.770541 0.000000 46 H 3.490887 6.389657 6.052983 4.763502 4.409063 47 H 4.893821 6.872698 5.986168 4.913122 4.827652 48 H 3.557321 5.134216 4.548547 4.419582 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753940188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000033 0.000010 -0.000015 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3240 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2783 368. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000178 0.000000380 0.000000075 2 9 0.000000352 0.000000790 0.000000431 3 9 0.000000071 0.000000534 -0.000000018 4 8 -0.000000032 -0.000000042 -0.000000007 5 7 0.000000435 0.000000229 0.000000302 6 7 0.000000494 -0.000000371 0.000000515 7 7 0.000000401 0.000000151 0.000000788 8 7 -0.000000281 -0.000000024 -0.000000260 9 7 -0.000000551 -0.000001612 -0.000000897 10 6 0.000000598 -0.000000910 0.000000272 11 6 0.000000589 -0.000000332 0.000000474 12 6 0.000000312 -0.000000065 0.000000284 13 6 -0.000000008 0.000000404 0.000000079 14 6 -0.000000059 0.000000356 0.000000047 15 6 -0.000000291 0.000000742 -0.000000130 16 6 0.000000226 0.000000305 0.000000042 17 6 -0.000000165 0.000000007 -0.000000248 18 6 -0.000000112 -0.000000184 -0.000000099 19 6 -0.000000311 -0.000001485 -0.000000584 20 6 -0.000000235 -0.000000497 -0.000000345 21 6 -0.000000193 -0.000000659 -0.000000433 22 6 -0.000000257 -0.000001039 -0.000000511 23 6 -0.000000401 -0.000001081 -0.000000600 24 6 -0.000000403 -0.000000866 -0.000000566 25 6 -0.000000381 -0.000000617 -0.000000481 26 6 0.000000012 0.000000515 0.000000222 27 6 0.000000132 0.000000417 0.000000007 28 6 -0.000000146 0.000000688 0.000000407 29 6 0.000000187 0.000000900 0.000000220 30 6 0.000000292 0.000000959 0.000000415 31 6 0.000000153 0.000000815 0.000000475 32 1 0.000000606 -0.000000698 0.000000409 33 1 0.000000638 0.000000252 0.000000694 34 1 -0.000000088 -0.000000108 -0.000000099 35 1 -0.000000009 0.000000680 0.000000145 36 1 -0.000000133 -0.000000068 -0.000000159 37 1 -0.000000136 -0.000000650 -0.000000230 38 1 -0.000000245 -0.000001160 -0.000000453 39 1 -0.000000466 -0.000000977 -0.000000681 40 1 -0.000000352 -0.000000427 -0.000000463 41 1 -0.000000099 0.000000248 -0.000000065 42 1 0.000000151 0.000001047 0.000000400 43 1 0.000000312 0.000001161 0.000000568 44 1 0.000000361 0.000000335 0.000000409 45 1 0.000000278 0.000000041 0.000000341 46 1 -0.000000382 0.000000423 -0.000000307 47 1 -0.000000404 0.000000716 -0.000000248 48 1 -0.000000281 0.000000775 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001612 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000059 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= 4.09D-11 DEPred=-4.42D-11 R=-9.27D-01 Trust test=-9.27D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00259 0.00310 0.00398 0.00793 Eigenvalues --- 0.00974 0.01113 0.01278 0.01422 0.01644 Eigenvalues --- 0.01813 0.01885 0.02039 0.02116 0.02124 Eigenvalues --- 0.02176 0.02187 0.02212 0.02223 0.02225 Eigenvalues --- 0.02236 0.02238 0.02251 0.02261 0.02266 Eigenvalues --- 0.02277 0.02296 0.02301 0.02328 0.02380 Eigenvalues --- 0.02453 0.02510 0.02573 0.03274 0.04401 Eigenvalues --- 0.04685 0.04961 0.05154 0.05423 0.05523 Eigenvalues --- 0.05610 0.05970 0.06691 0.06850 0.07128 Eigenvalues --- 0.07368 0.08491 0.08540 0.09562 0.12726 Eigenvalues --- 0.15238 0.15653 0.15780 0.15971 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16025 0.16056 0.16237 0.17253 0.17346 Eigenvalues --- 0.18844 0.19372 0.20721 0.22035 0.22123 Eigenvalues --- 0.22545 0.22995 0.23269 0.23446 0.23772 Eigenvalues --- 0.24124 0.24523 0.24810 0.24958 0.25001 Eigenvalues --- 0.25031 0.25286 0.25778 0.25910 0.26546 Eigenvalues --- 0.27714 0.29120 0.29578 0.30280 0.30851 Eigenvalues --- 0.32840 0.33369 0.34016 0.34563 0.34683 Eigenvalues --- 0.34736 0.34939 0.34954 0.35108 0.35487 Eigenvalues --- 0.35533 0.35567 0.35593 0.35603 0.35662 Eigenvalues --- 0.35818 0.35931 0.36063 0.36276 0.36493 Eigenvalues --- 0.38699 0.40481 0.40572 0.42410 0.42732 Eigenvalues --- 0.43258 0.43634 0.46023 0.46120 0.46643 Eigenvalues --- 0.47068 0.47160 0.47314 0.47728 0.47916 Eigenvalues --- 0.48472 0.48871 0.49751 0.51650 0.52062 Eigenvalues --- 0.52642 0.53126 0.53982 0.55848 0.59956 Eigenvalues --- 0.64669 0.67082 1.30726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.16654488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58624 0.41376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54281 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R31 2.78478 -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 0.000017 0.000004 NO Predicted change in Energy=-2.249898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977010 7.926765 6.671597 2 9 0 -1.995471 10.816292 2.821815 3 9 0 2.361788 9.384841 -0.060044 4 8 0 1.085297 8.420441 4.463555 5 7 0 1.126579 11.194112 5.091348 6 7 0 2.136235 10.915690 5.946921 7 7 0 2.712308 12.610432 4.572625 8 7 0 -0.491014 7.381822 6.489709 9 7 0 3.766939 4.254415 11.993165 10 6 0 3.059181 11.788202 5.596785 11 6 0 1.491626 12.203739 4.282787 12 6 0 -0.102519 10.427937 5.113347 13 6 0 -0.055457 9.191601 4.176692 14 6 0 -1.349967 8.337167 4.372014 15 6 0 -1.364798 7.114927 3.443279 16 6 0 -1.476352 7.878740 5.801884 17 6 0 -2.193030 7.230519 8.033384 18 6 0 -0.873613 7.014396 7.765433 19 6 0 2.984409 4.723158 11.280990 20 6 0 0.121739 6.432065 8.682924 21 6 0 -0.114306 6.373276 10.060593 22 6 0 0.817885 5.811699 10.914939 23 6 0 2.013771 5.303427 10.398941 24 6 0 2.264814 5.364305 9.025744 25 6 0 1.323500 5.925053 8.179358 26 6 0 0.066497 9.650689 2.727066 27 6 0 1.175794 9.299309 1.962190 28 6 0 1.278326 9.739984 0.654535 29 6 0 0.313164 10.529156 0.055916 30 6 0 -0.798743 10.887123 0.807612 31 6 0 -0.898472 10.445636 2.113513 32 1 0 4.014099 11.838662 6.100866 33 1 0 0.844466 12.606676 3.517236 34 1 0 0.922080 7.982242 5.321107 35 1 0 -2.207824 8.970842 4.138288 36 1 0 -2.743220 7.005207 8.934115 37 1 0 -1.027526 6.784370 10.475250 38 1 0 0.628430 5.772126 11.981177 39 1 0 3.192595 4.970520 8.627365 40 1 0 1.512930 5.967234 7.114068 41 1 0 1.952791 8.684025 2.394458 42 1 0 0.432517 10.852799 -0.970794 43 1 0 -1.588971 11.502875 0.395267 44 1 0 -0.928851 11.082241 4.836467 45 1 0 -0.243753 10.104469 6.143914 46 1 0 -0.480486 6.499501 3.616466 47 1 0 -2.253828 6.508277 3.627322 48 1 0 -1.373907 7.424027 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912597 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478338 3.878237 5.597861 2.844130 0.000000 6 N 5.966917 5.181425 6.203064 3.087250 1.352380 7 N 7.662295 5.333616 5.655875 4.496119 2.188510 8 N 2.551514 5.245229 7.419558 2.769258 4.370993 9 N 9.342702 12.664014 13.174808 9.013435 10.137355 10 C 7.245793 5.847613 6.185646 4.064756 2.084073 11 C 6.630809 4.027318 5.250100 3.809346 1.344015 12 C 4.116637 2.997534 5.824503 2.421399 1.448513 13 C 4.044729 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698695 3.805794 5.595822 2.957752 5.055970 16 C 1.735131 4.216575 7.166719 2.940512 4.274553 17 C 1.718676 6.329080 9.533680 4.990694 5.948567 18 C 2.540310 6.336587 8.793459 4.088605 5.349909 19 C 8.188291 11.553490 12.277540 7.984607 9.145296 20 C 3.985199 7.619490 9.496115 4.762894 6.048654 21 C 4.700393 8.699373 10.845638 6.079208 7.033751 22 C 6.072947 9.922680 11.644794 6.964008 7.935986 23 C 6.758912 10.192082 11.232516 6.768061 7.978585 24 C 6.291655 9.293166 9.936079 5.616476 7.124725 25 C 4.977407 7.977660 8.996440 4.482287 6.110448 26 C 5.272018 2.370511 3.620362 2.359418 3.015917 27 C 6.427143 3.618994 2.345918 2.652814 3.658460 28 C 7.589511 4.071031 1.345600 4.035726 4.671490 29 C 7.833576 3.614200 2.349418 4.946731 5.143868 30 C 6.920613 2.343969 3.605362 4.795836 4.706538 31 C 5.607242 1.357382 4.059424 3.682316 3.678117 32 H 8.031455 6.921874 6.834339 4.789875 3.126075 33 H 6.815808 3.428459 5.047715 4.298614 2.133718 34 H 4.126718 4.773929 5.744286 0.976756 3.226564 35 H 2.845944 2.276814 6.219223 3.354606 4.119404 36 H 2.454163 7.241803 10.612194 6.053622 6.876709 37 H 4.424176 8.704503 11.368479 6.578847 7.285080 38 H 6.770030 10.780648 12.690439 7.983542 8.781562 39 H 7.115366 9.736195 9.779956 5.803445 7.450163 40 H 4.918851 7.365166 7.991776 3.636800 5.617910 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865251 4.503370 2.589682 5.989543 6.111283 43 H 7.355782 2.554364 4.505760 5.762298 5.433481 44 H 4.185652 2.295044 6.138835 3.358725 2.074192 45 H 3.534337 3.822505 6.767260 2.725056 2.042799 46 H 4.195657 4.643419 5.469957 2.619017 5.176611 47 H 3.435507 4.390283 6.570783 3.937691 5.960501 48 H 4.593123 3.474833 4.882231 3.363347 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436810 6.424551 0.000000 9 N 9.142693 11.224958 7.628817 0.000000 10 C 1.317460 1.358414 5.728646 9.908205 0.000000 11 C 2.200894 1.318890 5.661471 11.305694 2.087221 12 C 2.438189 3.602626 3.365133 10.020827 3.475684 13 C 3.302984 4.416525 2.969017 10.004187 4.296506 14 C 4.613319 5.899417 2.476918 10.046568 5.731517 15 C 5.742060 6.935329 3.180483 10.373900 6.785917 16 C 4.721746 6.437768 1.300355 8.885933 5.991412 17 C 6.056100 8.061183 2.302756 7.749728 7.368528 18 C 5.252263 7.373498 1.381613 6.857546 6.554321 19 C 8.217003 10.357862 6.488715 1.157267 9.068110 20 C 5.625549 7.859888 2.467325 5.383989 6.844050 21 C 6.528457 8.775515 3.729649 4.825812 7.701819 22 C 7.243616 9.488760 4.874542 3.504942 8.308114 23 C 7.164703 9.371565 5.086822 2.591442 8.136700 24 C 6.349296 8.516859 4.253990 3.506254 7.324973 25 C 5.527275 7.722151 2.875683 4.827685 6.637679 26 C 4.031316 4.377954 4.429003 11.343440 4.664804 27 C 4.406043 4.487625 5.191670 11.523256 4.790826 28 C 5.488866 5.064307 6.537641 12.839361 5.638482 29 C 6.178749 5.521617 7.207365 13.921165 6.310866 30 C 5.918396 5.428867 6.683418 13.782411 6.215441 31 C 4.911763 4.875583 5.357619 12.558057 5.440467 32 H 2.098082 2.150770 6.349068 9.607344 1.080977 33 H 3.229779 2.145388 6.157776 12.253264 3.146329 34 H 3.235882 5.018495 1.929500 8.155138 4.373617 35 H 5.091604 6.135386 3.316867 10.938079 6.148664 36 H 6.929956 8.955665 3.345055 7.701092 8.226948 37 H 6.898039 9.097821 4.065627 5.629532 8.095611 38 H 8.071057 10.295223 5.830994 3.486234 9.102866 39 H 6.606490 8.662554 4.894172 3.488737 7.462104 40 H 5.122299 7.213149 2.531140 5.640913 6.211014 41 H 4.199283 4.553894 4.943582 10.726032 4.595097 42 H 7.124703 6.246296 8.280078 14.923849 7.134945 43 H 6.711394 6.097377 7.438469 14.687994 6.981584 44 H 3.264292 3.957654 4.076520 10.949337 4.120785 45 H 2.522148 4.181758 2.755635 9.193613 3.747490 46 H 5.637462 6.960722 3.005683 9.656610 6.664928 47 H 6.639162 7.924165 3.473306 10.550680 7.744963 48 H 6.092318 6.951998 4.187288 11.338669 6.995595 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387874 1.551793 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895755 3.918993 2.562195 1.535135 0.000000 16 C 5.460967 2.976559 2.526617 1.506870 2.481707 17 C 7.237167 4.808361 4.825882 3.916767 4.665662 18 C 6.682249 4.390946 4.276525 3.673136 4.351136 19 C 10.351924 8.950611 8.926299 8.920865 9.277169 20 C 7.385798 5.362757 5.287019 4.937538 5.489078 21 C 8.363992 6.396535 6.524317 6.143587 6.775148 22 C 9.235667 7.470961 7.588837 7.340807 7.892288 23 C 9.235490 7.660077 7.623384 7.539374 7.942134 24 C 8.358907 6.822865 6.598876 6.600133 6.884961 25 C 7.391443 5.631156 5.347261 5.240381 5.574334 26 C 3.311996 2.515356 1.525467 2.537235 2.998609 27 C 3.731036 3.582970 2.536060 3.621109 3.663298 28 C 4.390876 4.718158 3.805955 4.763976 4.653399 29 C 4.696747 5.075494 4.348072 5.118546 5.093795 30 C 4.365330 4.385765 3.844213 4.417135 4.636445 31 C 3.675492 3.103685 2.557339 3.122549 3.616539 32 H 3.130745 4.462273 5.222131 6.634952 7.636031 33 H 1.080389 2.862037 3.592698 4.875950 5.919934 34 H 4.384464 2.659772 1.930755 2.487759 3.083550 35 H 4.915122 2.739740 2.163999 1.091829 2.153636 36 H 8.160484 5.769458 5.885360 4.952580 5.662276 37 H 8.605945 6.548375 6.812600 6.305921 7.047811 38 H 10.068563 8.329342 8.548128 8.269998 8.869711 39 H 8.607445 7.279388 6.940883 7.076524 7.227936 40 H 6.849131 5.148827 4.635144 4.618617 4.803458 41 H 4.020802 3.828562 2.732591 3.865132 3.816869 42 H 5.526921 6.122380 5.430866 6.168569 6.056902 43 H 5.009401 5.062145 4.689651 5.088550 5.347403 44 H 2.724524 1.089772 2.184637 2.815756 4.227363 45 H 3.298828 1.089333 2.176866 2.736183 4.181810 46 H 6.072194 4.220915 2.782428 2.168840 1.091215 47 H 6.848090 4.711702 3.512103 2.171720 1.091911 48 H 5.883363 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753869 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763592 10.293900 6.770143 27 C 4.878026 7.244878 6.564946 10.538134 7.382437 28 C 6.127616 8.532007 7.913567 11.874376 8.759855 29 C 6.575957 8.988994 8.555620 12.916944 9.552385 30 C 5.869606 8.217456 7.963347 12.727857 9.094799 31 C 4.530671 6.859864 6.611976 11.483299 7.765742 32 H 6.776092 7.968566 7.066403 8.861396 7.144843 33 H 5.741010 7.650166 7.229977 11.269653 8.082852 34 H 2.448333 4.198267 3.183704 7.098946 3.787534 35 H 2.120210 4.266230 4.331741 9.798994 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742290 2.723915 4.581859 2.158092 38 H 6.859417 5.066815 4.644553 2.672308 3.401577 39 H 6.183863 5.870721 4.631890 2.673248 3.401376 40 H 3.783053 4.021836 2.686337 4.590884 2.147741 41 H 4.900822 7.148287 6.294727 9.783821 6.925958 42 H 7.639238 10.054334 9.631249 13.935237 10.622323 43 H 6.509880 8.772614 8.658956 13.615408 9.865339 44 H 3.390310 5.162770 5.012909 9.863236 6.125611 45 H 2.567130 3.953400 3.546068 8.109814 4.479588 46 H 2.769494 4.793366 4.199237 8.596849 5.102570 47 H 2.685397 4.465279 4.391482 9.444808 5.586434 48 H 3.436861 5.699102 5.407455 10.257625 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034597 9.074343 9.030405 7.929630 6.722196 27 C 8.706903 9.614740 9.372728 8.158677 7.075351 28 C 10.087025 10.996332 10.732072 9.497203 8.436747 29 C 10.841939 11.850212 11.712321 10.532922 9.391957 30 C 10.317991 11.425038 11.449082 10.364584 9.136121 31 C 8.964102 10.093778 10.177023 9.143590 7.884625 32 H 7.911612 8.349572 8.073663 7.316570 6.821306 33 H 9.087906 10.044821 10.102602 9.209397 8.161430 34 H 5.111321 6.001089 5.843992 4.730842 3.544400 35 H 6.797343 8.065861 8.394497 7.543131 6.170684 36 H 2.929075 4.246128 5.260298 5.270803 4.274881 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269346 9.062939 8.689299 7.422389 6.439954 42 H 11.918751 12.916340 12.750167 11.550396 10.430811 43 H 11.041103 12.200244 12.307981 11.270264 10.009329 44 H 7.080207 8.232711 8.543701 7.774595 6.545579 45 H 5.411001 6.505201 6.800858 6.088268 4.905796 46 H 6.455757 7.444901 7.324881 6.171356 4.940076 47 H 6.781059 7.939144 8.094374 7.132304 5.818803 48 H 7.837395 8.942184 8.944716 7.837472 6.554479 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635007 5.624315 6.446039 7.207853 7.217161 33 H 3.157129 3.669690 4.074459 4.071745 3.605422 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988122 5.044748 4.092804 36 H 7.308936 8.320415 9.602255 10.029064 9.213595 37 H 8.333488 9.146131 10.511853 11.152730 10.504673 38 H 10.049756 10.635822 12.019113 12.842919 12.371280 39 H 8.154140 8.199417 9.485685 10.614108 10.587044 40 H 5.908112 6.144772 7.484266 8.489292 8.325895 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736719 3.983697 4.915469 4.970127 4.035675 45 H 3.460783 4.488898 5.708139 6.128151 5.421871 46 H 3.319670 3.649495 4.729396 5.435579 5.219404 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194765 3.928537 4.238828 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478646 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004056 4.964410 0.000000 35 H 2.826506 7.126600 4.787637 3.488938 0.000000 36 H 7.858770 8.777866 8.578492 5.238593 5.210598 37 H 9.129084 8.372519 9.263776 5.639242 6.806677 38 H 11.024696 9.101849 10.880994 7.023345 8.932359 39 H 9.441609 7.364063 9.483565 5.015681 8.082012 40 H 7.132776 6.461895 7.580648 2.761172 5.632134 41 H 3.363317 5.285659 4.228027 3.181217 4.520390 42 H 3.383823 7.987993 4.836135 6.933093 6.051105 43 H 2.132349 8.003812 4.109341 6.554703 4.561181 44 H 2.796546 5.157871 2.684945 3.642913 2.565390 45 H 4.097461 4.597671 3.787439 2.557348 3.027411 46 H 4.243296 7.408116 6.250035 2.659232 3.059987 47 H 4.430734 8.591759 6.841200 3.889456 2.515438 48 H 3.071872 7.889226 5.747736 3.759637 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316780 0.000000 38 H 4.708832 2.456552 0.000000 39 H 6.282353 4.951177 4.297159 0.000000 40 H 4.743920 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819874 10.106348 7.360459 5.463437 42 H 11.090378 12.235021 13.914207 11.590681 9.507945 43 H 9.719734 11.143858 13.114559 11.545669 9.241612 44 H 6.058454 7.090649 9.037108 8.289171 6.108441 45 H 4.861891 5.513423 7.321444 6.658337 4.598244 46 H 5.801129 6.886459 8.469189 6.398314 4.060817 47 H 5.352430 6.962339 8.867707 7.551732 5.161258 48 H 6.692326 8.111158 9.929696 8.105114 5.719171 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474227 5.969107 4.509650 0.000000 45 H 4.571749 7.185847 6.067297 1.770541 0.000000 46 H 3.490886 6.389658 6.052984 4.763500 4.409062 47 H 4.893820 6.872698 5.986169 4.913119 4.827653 48 H 3.557319 5.134216 4.548548 4.419581 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724438 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754029693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000009 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3130 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3121 1505. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000128 0.000000397 0.000000024 2 9 0.000000255 0.000000832 0.000000474 3 9 -0.000000054 0.000000588 0.000000083 4 8 -0.000000046 0.000000049 -0.000000069 5 7 0.000000262 -0.000000270 0.000000425 6 7 0.000000514 -0.000000314 0.000000489 7 7 0.000000732 -0.000000400 0.000000736 8 7 -0.000000155 -0.000000100 0.000000017 9 7 -0.000000403 -0.000001716 -0.000000750 10 6 0.000000499 -0.000000345 0.000000252 11 6 0.000000775 0.000000202 0.000000548 12 6 0.000000235 0.000000052 0.000000324 13 6 0.000000145 0.000000304 0.000000144 14 6 -0.000000072 0.000000403 -0.000000002 15 6 -0.000000297 0.000000629 -0.000000180 16 6 -0.000000092 0.000000225 -0.000000027 17 6 -0.000000017 0.000000002 -0.000000149 18 6 -0.000000158 -0.000000183 -0.000000308 19 6 -0.000000666 -0.000001259 -0.000000934 20 6 -0.000000255 -0.000000476 -0.000000398 21 6 -0.000000170 -0.000000677 -0.000000357 22 6 -0.000000107 -0.000001027 -0.000000483 23 6 -0.000000329 -0.000001130 -0.000000523 24 6 -0.000000457 -0.000000938 -0.000000500 25 6 -0.000000328 -0.000000649 -0.000000433 26 6 0.000000067 0.000000505 0.000000224 27 6 0.000000054 0.000000443 0.000000062 28 6 0.000000028 0.000000650 0.000000167 29 6 0.000000142 0.000000904 0.000000344 30 6 0.000000262 0.000000956 0.000000397 31 6 0.000000218 0.000000762 0.000000328 32 1 0.000000506 -0.000000720 0.000000412 33 1 0.000000554 0.000000226 0.000000596 34 1 -0.000000125 -0.000000081 -0.000000094 35 1 0.000000008 0.000000664 0.000000153 36 1 -0.000000140 -0.000000052 -0.000000144 37 1 -0.000000123 -0.000000562 -0.000000229 38 1 -0.000000229 -0.000001089 -0.000000489 39 1 -0.000000520 -0.000001031 -0.000000697 40 1 -0.000000389 -0.000000504 -0.000000455 41 1 -0.000000073 0.000000244 -0.000000024 42 1 0.000000164 0.000001049 0.000000395 43 1 0.000000318 0.000001153 0.000000561 44 1 0.000000395 0.000000323 0.000000463 45 1 0.000000294 -0.000000002 0.000000300 46 1 -0.000000398 0.000000440 -0.000000305 47 1 -0.000000404 0.000000728 -0.000000247 48 1 -0.000000288 0.000000795 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001716 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 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= 1.59D-11 DEPred=-2.25D-11 R=-7.07D-01 Trust test=-7.07D-01 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00301 0.00391 0.00495 0.00789 Eigenvalues --- 0.00984 0.01109 0.01249 0.01435 0.01643 Eigenvalues --- 0.01814 0.01886 0.02040 0.02115 0.02124 Eigenvalues --- 0.02176 0.02188 0.02212 0.02222 0.02225 Eigenvalues --- 0.02237 0.02238 0.02256 0.02262 0.02268 Eigenvalues --- 0.02278 0.02296 0.02301 0.02326 0.02390 Eigenvalues --- 0.02454 0.02507 0.02572 0.03276 0.04396 Eigenvalues --- 0.04674 0.04957 0.05148 0.05417 0.05520 Eigenvalues --- 0.05609 0.05980 0.06664 0.06741 0.06960 Eigenvalues --- 0.07353 0.08489 0.08509 0.09551 0.12737 Eigenvalues --- 0.15120 0.15586 0.15752 0.15961 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16011 Eigenvalues --- 0.16023 0.16051 0.16228 0.17179 0.17332 Eigenvalues --- 0.18852 0.19351 0.20868 0.22035 0.22082 Eigenvalues --- 0.22653 0.22998 0.23221 0.23415 0.23771 Eigenvalues --- 0.24105 0.24534 0.24823 0.24910 0.24997 Eigenvalues --- 0.25011 0.25235 0.25781 0.25917 0.26487 Eigenvalues --- 0.27610 0.29074 0.29584 0.30257 0.30807 Eigenvalues --- 0.32819 0.33352 0.33969 0.34554 0.34674 Eigenvalues --- 0.34731 0.34932 0.34948 0.35098 0.35486 Eigenvalues --- 0.35532 0.35567 0.35594 0.35601 0.35657 Eigenvalues --- 0.35815 0.35936 0.36063 0.36267 0.36478 Eigenvalues --- 0.38588 0.40458 0.40529 0.42442 0.42696 Eigenvalues --- 0.43180 0.43617 0.46025 0.46120 0.46625 Eigenvalues --- 0.47025 0.47215 0.47329 0.47729 0.47949 Eigenvalues --- 0.48441 0.48823 0.49771 0.51661 0.52049 Eigenvalues --- 0.52657 0.53124 0.53979 0.55814 0.59895 Eigenvalues --- 0.64535 0.67027 1.30616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.55730462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48886223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54281 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85609 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 0.00000 0.00000 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0.00000 0.00000 0.01443 D103 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.923364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976998 7.926794 6.671607 2 9 0 -1.995482 10.816273 2.821802 3 9 0 2.361806 9.384858 -0.060033 4 8 0 1.085302 8.420456 4.463562 5 7 0 1.126561 11.194125 5.091350 6 7 0 2.136207 10.915719 5.946941 7 7 0 2.712288 12.610449 4.572633 8 7 0 -0.491011 7.381813 6.489706 9 7 0 3.766930 4.254372 11.993149 10 6 0 3.059151 11.788234 5.596809 11 6 0 1.491613 12.203745 4.282783 12 6 0 -0.102533 10.427943 5.113344 13 6 0 -0.055457 9.191605 4.176692 14 6 0 -1.349961 8.337160 4.372011 15 6 0 -1.364777 7.114916 3.443281 16 6 0 -1.476348 7.878740 5.801883 17 6 0 -2.193018 7.230548 8.033395 18 6 0 -0.873607 7.014403 7.765434 19 6 0 2.984403 4.723124 11.280976 20 6 0 0.121743 6.432063 8.682923 21 6 0 -0.114276 6.373323 10.060598 22 6 0 0.817912 5.811735 10.914940 23 6 0 2.013768 5.303405 10.398932 24 6 0 2.264785 5.364234 9.025728 25 6 0 1.323475 5.924994 8.179346 26 6 0 0.066499 9.650690 2.727065 27 6 0 1.175803 9.299319 1.962196 28 6 0 1.278337 9.739992 0.654540 29 6 0 0.313170 10.529153 0.055915 30 6 0 -0.798745 10.887110 0.807604 31 6 0 -0.898475 10.445625 2.113505 32 1 0 4.014061 11.838706 6.100904 33 1 0 0.844461 12.606669 3.517218 34 1 0 0.922082 7.982250 5.321110 35 1 0 -2.207822 8.970827 4.138278 36 1 0 -2.743204 7.005251 8.934132 37 1 0 -1.027472 6.784463 10.475261 38 1 0 0.628478 5.772200 11.981183 39 1 0 3.192544 4.970403 8.627341 40 1 0 1.512884 5.967139 7.114050 41 1 0 1.952804 8.684044 2.394469 42 1 0 0.432524 10.852794 -0.970795 43 1 0 -1.588977 11.502854 0.395254 44 1 0 -0.928868 11.082241 4.836458 45 1 0 -0.243770 10.104477 6.143910 46 1 0 -0.480462 6.499498 3.616476 47 1 0 -2.253803 6.508260 3.627322 48 1 0 -1.373884 7.424012 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912582 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649886 4.233975 4.798171 0.000000 5 N 5.478308 3.878243 5.597859 2.844127 0.000000 6 N 5.966881 5.181431 6.203077 3.087256 1.352380 7 N 7.662265 5.333627 5.655870 4.496112 2.188510 8 N 2.551514 5.245233 7.419557 2.769260 4.371002 9 N 9.342700 12.664026 13.174804 9.013438 10.137383 10 C 7.245758 5.847622 6.185658 4.064758 2.084073 11 C 6.630782 4.027328 5.250087 3.809337 1.344015 12 C 4.116610 2.997536 5.824502 2.421398 1.448513 13 C 4.044718 2.870361 4.881634 1.406519 2.498770 14 C 2.846716 2.994302 5.875194 2.438406 3.848747 15 C 3.698714 3.805794 5.595826 2.957751 5.055970 16 C 1.735131 4.216573 7.166720 2.940511 4.274549 17 C 1.718677 6.329072 9.533679 4.990688 5.948543 18 C 2.540309 6.336586 8.793457 4.088602 5.349904 19 C 8.188289 11.553500 12.277536 7.984609 9.145321 20 C 3.985198 7.619493 9.496113 4.762893 6.048660 21 C 4.700395 8.699363 10.845621 6.079190 7.033721 22 C 6.072948 9.922675 11.644778 6.963993 7.935968 23 C 6.758910 10.192090 11.232513 6.768062 7.978605 24 C 6.291653 9.293186 9.936090 5.616496 7.124782 25 C 4.977404 7.977680 8.996453 4.482311 6.110502 26 C 5.272011 2.370511 3.620361 2.359419 3.015918 27 C 6.427140 3.618994 2.345918 2.652815 3.658459 28 C 7.589510 4.071031 1.345600 4.035727 4.671491 29 C 7.833573 3.614200 2.349418 4.946731 5.143870 30 C 6.920607 2.343969 3.605362 4.795837 4.706542 31 C 5.607233 1.357382 4.059424 3.682316 3.678122 32 H 8.031417 6.921884 6.834359 4.789880 3.126075 33 H 6.815787 3.428468 5.047685 4.298598 2.133718 34 H 4.126710 4.773930 5.744286 0.976757 3.226568 35 H 2.845943 2.276812 6.219223 3.354606 4.119406 36 H 2.454164 7.241793 10.612194 6.053615 6.876679 37 H 4.424178 8.704480 11.368451 6.578815 7.285017 38 H 6.770032 10.780636 12.690414 7.983519 8.781523 39 H 7.115363 9.736226 9.779980 5.803480 7.450250 40 H 4.918846 7.365197 7.991805 3.636850 5.618002 41 H 6.570410 4.507546 2.585150 2.259024 3.775759 42 H 8.865249 4.503370 2.589682 5.989544 6.111285 43 H 7.355774 2.554364 4.505760 5.762298 5.433487 44 H 4.185624 2.295047 6.138833 3.358724 2.074193 45 H 3.534303 3.822506 6.767259 2.725055 2.042798 46 H 4.195676 4.643419 5.469964 2.619017 5.176610 47 H 3.435538 4.390282 6.570787 3.937691 5.960500 48 H 4.593140 3.474833 4.882234 3.363345 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436819 6.424557 0.000000 9 N 9.142726 11.224988 7.628816 0.000000 10 C 1.317460 1.358414 5.728653 9.908239 0.000000 11 C 2.200894 1.318890 5.661478 11.305722 2.087221 12 C 2.438189 3.602627 3.365144 10.020850 3.475684 13 C 3.302989 4.416524 2.969021 10.004195 4.296510 14 C 4.613322 5.899417 2.476916 10.046566 5.731519 15 C 5.742064 6.935328 3.180472 10.373879 6.785921 16 C 4.721741 6.437764 1.300356 8.885932 5.991407 17 C 6.056068 8.061156 2.302756 7.749726 7.368496 18 C 5.252253 7.373490 1.381612 6.857545 6.554310 19 C 8.217031 10.357887 6.488713 1.157267 9.068138 20 C 5.625552 7.859890 2.467325 5.383988 6.844051 21 C 6.528416 8.775476 3.729645 4.825812 7.701774 22 C 7.243588 9.488732 4.874539 3.504942 8.308081 23 C 7.164725 9.371584 5.086821 2.591442 8.136721 24 C 6.349366 8.516922 4.253992 3.506254 7.325045 25 C 5.527342 7.722208 2.875686 4.827685 6.637745 26 C 4.031326 4.377956 4.429005 11.343445 4.664814 27 C 4.406055 4.487623 5.191671 11.523257 4.790837 28 C 5.488878 5.064306 6.537642 12.839361 5.638495 29 C 6.178761 5.521622 7.207366 13.921167 6.310880 30 C 5.918407 5.428876 6.683419 13.782417 6.215454 31 C 4.911773 4.875591 5.357621 12.558064 5.440479 32 H 2.098082 2.150770 6.349074 9.607380 1.080977 33 H 3.229779 2.145389 6.157783 12.253289 3.146329 34 H 3.235893 5.018494 1.929500 8.155142 4.373624 35 H 5.091606 6.135389 3.316869 10.938081 6.148667 36 H 6.929915 8.955631 3.345055 7.701089 8.226906 37 H 6.897958 9.097744 4.065620 5.629533 8.095524 38 H 8.071004 10.295170 5.830989 3.486233 9.102806 39 H 6.606601 8.662656 4.894176 3.488737 7.462221 40 H 5.122414 7.213248 2.531147 5.640913 6.211129 41 H 4.199294 4.553886 4.943582 10.726030 4.595105 42 H 7.124715 6.246301 8.280079 14.923850 7.134959 43 H 6.711405 6.097389 7.438471 14.688002 6.981598 44 H 3.264290 3.957657 4.076532 10.949363 4.120784 45 H 2.522142 4.181757 2.755649 9.193641 3.747486 46 H 5.637467 6.960719 3.005668 9.656582 6.664931 47 H 6.639165 7.924165 3.473294 10.550654 7.744965 48 H 6.092324 6.951998 4.187279 11.338647 6.995601 11 12 13 14 15 11 C 0.000000 12 C 2.526778 0.000000 13 C 3.387871 1.551794 0.000000 14 C 4.799269 2.545000 1.563319 0.000000 15 C 5.895753 3.918994 2.562196 1.535135 0.000000 16 C 5.460964 2.976557 2.526616 1.506870 2.481708 17 C 7.237146 4.808343 4.825875 3.916767 4.665672 18 C 6.682245 4.390944 4.276523 3.673135 4.351133 19 C 10.351948 8.950632 8.926305 8.920862 9.277149 20 C 7.385803 5.362765 5.287020 4.937536 5.489068 21 C 8.363962 6.396515 6.524303 6.143582 6.775145 22 C 9.235647 7.470952 7.588826 7.340802 7.892281 23 C 9.235509 7.660096 7.623389 7.539372 7.942117 24 C 8.358962 6.822910 6.598897 6.600134 6.884935 25 C 7.391495 5.631201 5.347284 5.240383 5.574310 26 C 3.311993 2.515356 1.525467 2.537236 2.998610 27 C 3.731026 3.582969 2.536060 3.621111 3.663301 28 C 4.390867 4.718158 3.805955 4.763978 4.653402 29 C 4.696743 5.075494 4.348072 5.118547 5.093797 30 C 4.365333 4.385766 3.844213 4.417135 4.636447 31 C 3.675496 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462272 5.222137 6.634955 7.636036 33 H 1.080389 2.862038 3.592690 4.875947 5.919928 34 H 4.384462 2.659777 1.930755 2.487756 3.083542 35 H 4.915126 2.739741 2.164000 1.091829 2.153636 36 H 8.160458 5.769436 5.885352 4.952581 5.662290 37 H 8.605881 6.548329 6.812570 6.305912 7.047816 38 H 10.068522 8.329318 8.548110 8.269991 8.869708 39 H 8.607531 7.279454 6.940917 7.076527 7.227903 40 H 6.849218 5.148900 4.635186 4.618622 4.803423 41 H 4.020787 3.828560 2.732591 3.865134 3.816872 42 H 5.526918 6.122380 5.430866 6.168570 6.056905 43 H 5.009408 5.062146 4.689651 5.088550 5.347404 44 H 2.724529 1.089771 2.184638 2.815759 4.227366 45 H 3.298830 1.089333 2.176866 2.736182 4.181809 46 H 6.072189 4.220915 2.782429 2.168840 1.091215 47 H 6.848089 4.711702 3.512104 2.171720 1.091911 48 H 5.883361 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606031 5.700283 0.000000 20 C 3.598216 2.533294 1.473643 4.226722 0.000000 21 C 4.717857 3.027467 2.501068 3.716758 1.398980 22 C 5.973232 4.402503 3.771874 2.452088 2.418959 23 C 6.320294 5.196797 4.266117 1.434176 2.792547 24 C 5.541841 4.933545 3.763097 2.452553 2.418761 25 C 4.160345 3.753865 2.487027 3.717967 1.398167 26 C 3.869714 6.254569 5.763590 10.293904 6.770144 27 C 4.878027 7.244876 6.564944 10.538134 7.382436 28 C 6.127617 8.532005 7.913565 11.874375 8.759854 29 C 6.575957 8.988991 8.555618 12.916945 9.552385 30 C 5.869605 8.217451 7.963346 12.727862 9.094800 31 C 4.530670 6.859858 6.611974 11.483305 7.765743 32 H 6.776086 7.968530 7.066389 8.861425 7.144841 33 H 5.741007 7.650151 7.229974 11.269675 8.082857 34 H 2.448330 4.198260 3.183700 7.098949 3.787533 35 H 2.120210 4.266231 4.331742 9.798996 5.703156 36 H 3.489827 1.079255 2.204843 6.597065 2.932503 37 H 4.820725 2.742298 2.723914 4.581860 2.158091 38 H 6.859414 5.066819 4.644553 2.672308 3.401577 39 H 6.183865 5.870716 4.631889 2.673248 3.401376 40 H 3.783056 4.021829 2.686336 4.590884 2.147740 41 H 4.900823 7.148285 6.294725 9.783818 6.925955 42 H 7.639238 10.054331 9.631248 13.935238 10.622322 43 H 6.509879 8.772609 8.658955 13.615414 9.865340 44 H 3.390309 5.162753 5.012909 9.863259 6.125621 45 H 2.567126 3.953376 3.546067 8.109840 4.479599 46 H 2.769495 4.793377 4.199232 8.596823 5.102556 47 H 2.685399 4.465297 4.391480 9.444783 5.586423 48 H 3.436862 5.699111 5.407451 10.257604 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034583 9.074332 9.030409 7.929648 6.722215 27 C 8.706887 9.614726 9.372728 8.158693 7.075368 28 C 10.087010 10.996318 10.732071 9.497217 8.436762 29 C 10.841924 11.850200 11.712322 10.532936 9.391972 30 C 10.317979 11.425028 11.449086 10.364601 9.136137 31 C 8.964090 10.093770 10.177028 9.143609 7.884643 32 H 7.911559 8.349533 8.073685 7.316649 6.821376 33 H 9.087882 10.044806 10.102620 9.209444 8.161475 34 H 5.111304 6.001077 5.843994 4.730862 3.544423 35 H 6.797340 8.065859 8.394498 7.543136 6.170688 36 H 2.929082 4.246132 5.260295 5.270796 4.274873 37 H 1.083932 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867489 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082824 41 H 8.269328 9.062923 8.689296 7.422404 6.439970 42 H 11.918737 12.916328 12.750167 11.550410 10.430825 43 H 11.041092 12.200236 12.307986 11.270281 10.009346 44 H 7.080192 8.232705 8.543721 7.774639 6.545621 45 H 5.410982 6.505192 6.800881 6.088319 4.905847 46 H 6.455751 7.444890 7.324857 6.171322 4.940044 47 H 6.781064 7.939141 8.094352 7.132267 5.818767 48 H 7.837391 8.942176 8.944699 7.837448 6.554457 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427042 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635019 5.624331 6.446058 7.207872 7.217178 33 H 3.157115 3.669666 4.074434 4.071727 3.605415 34 H 3.200747 3.616815 4.999345 5.880457 5.636594 35 H 2.761571 4.036355 4.988121 5.044747 4.092803 36 H 7.308930 8.320412 9.602252 10.029060 9.213589 37 H 8.333460 9.146103 10.511825 11.152704 10.504648 38 H 10.049737 10.635800 12.019091 12.842899 12.371263 39 H 8.154170 8.199446 9.485711 10.614134 10.587072 40 H 5.908148 6.144807 7.484298 8.489321 8.325924 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407119 3.867154 3.375856 2.163656 1.083346 44 H 2.736719 3.983696 4.915468 4.970126 4.035675 45 H 3.460783 4.488898 5.708139 6.128150 5.421871 46 H 3.319673 3.649500 4.729401 5.435583 5.219407 47 H 4.008632 4.724918 5.635383 5.959185 5.407618 48 H 2.672431 3.194767 3.928540 4.238831 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478660 0.000000 33 H 3.111004 4.160716 0.000000 34 H 4.435242 5.004065 4.964403 0.000000 35 H 2.826504 7.126602 4.787640 3.488936 0.000000 36 H 7.858763 8.777819 8.578472 5.238585 5.210598 37 H 9.129058 8.372421 9.263723 5.639213 6.806670 38 H 11.024680 9.101778 10.880961 7.023325 8.932356 39 H 9.441639 7.364194 9.483638 5.015714 8.082019 40 H 7.132808 6.462017 7.580722 2.761224 5.632142 41 H 3.363317 5.285673 4.227999 3.181216 4.520390 42 H 3.383823 7.988013 4.836117 6.933092 6.051104 43 H 2.132349 8.003829 4.109342 6.554703 4.561180 44 H 2.796547 5.157869 2.684953 3.642917 2.565394 45 H 4.097461 4.597666 3.787443 2.557353 3.027412 46 H 4.243298 7.408121 6.250024 2.659222 3.059987 47 H 4.430734 8.591762 6.841195 3.889448 2.515438 48 H 3.071873 7.889234 5.747727 3.759628 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316800 0.000000 38 H 4.708841 2.456553 0.000000 39 H 6.282343 4.951178 4.297159 0.000000 40 H 4.743908 4.291756 4.950673 2.470787 0.000000 41 H 8.224234 8.819844 10.106323 7.360488 5.463475 42 H 11.090375 12.234995 13.914187 11.590705 9.507972 43 H 9.719728 11.143834 13.114544 11.545697 9.241640 44 H 6.058432 7.090608 9.037088 8.289234 6.108507 45 H 4.861863 5.513372 7.321420 6.658408 4.598323 46 H 5.801143 6.886462 8.469182 6.398271 4.060771 47 H 5.352452 6.962359 8.867713 7.551681 5.161203 48 H 6.692339 8.111160 9.929691 8.105083 5.719141 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474226 5.969106 4.509651 0.000000 45 H 4.571748 7.185847 6.067297 1.770541 0.000000 46 H 3.490891 6.389663 6.052986 4.763503 4.409061 47 H 4.893823 6.872701 5.986169 4.913121 4.827652 48 H 3.557321 5.134219 4.548550 4.419583 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724436 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752652486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000004 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1220 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000196 0.000000352 0.000000077 2 9 0.000000409 0.000000784 0.000000415 3 9 0.000000131 0.000000511 -0.000000061 4 8 0.000000062 -0.000000083 0.000000029 5 7 0.000000465 0.000000323 0.000000191 6 7 0.000000389 -0.000000221 0.000000573 7 7 0.000000479 0.000000136 0.000000771 8 7 -0.000000398 0.000000155 -0.000000478 9 7 -0.000000600 -0.000001565 -0.000000954 10 6 0.000000783 -0.000000975 0.000000255 11 6 0.000000287 -0.000000482 0.000000577 12 6 0.000000422 -0.000000054 0.000000222 13 6 -0.000000234 0.000000449 0.000000055 14 6 -0.000000029 0.000000486 0.000000064 15 6 -0.000000361 0.000000722 -0.000000093 16 6 0.000000392 0.000000146 0.000000057 17 6 -0.000000285 0.000000009 -0.000000224 18 6 -0.000000104 -0.000000195 -0.000000067 19 6 -0.000000249 -0.000001551 -0.000000507 20 6 -0.000000227 -0.000000511 -0.000000292 21 6 -0.000000214 -0.000000690 -0.000000368 22 6 -0.000000315 -0.000001000 -0.000000543 23 6 -0.000000369 -0.000001084 -0.000000596 24 6 -0.000000416 -0.000000855 -0.000000585 25 6 -0.000000318 -0.000000619 -0.000000512 26 6 0.000000054 0.000000506 0.000000203 27 6 0.000000139 0.000000391 0.000000036 28 6 -0.000000258 0.000000715 0.000000472 29 6 0.000000244 0.000000891 0.000000177 30 6 0.000000296 0.000000945 0.000000451 31 6 0.000000086 0.000000829 0.000000503 32 1 0.000000652 -0.000000692 0.000000431 33 1 0.000000680 0.000000281 0.000000709 34 1 -0.000000024 -0.000000144 -0.000000088 35 1 -0.000000010 0.000000670 0.000000166 36 1 -0.000000131 -0.000000071 -0.000000148 37 1 -0.000000126 -0.000000659 -0.000000227 38 1 -0.000000260 -0.000001164 -0.000000435 39 1 -0.000000448 -0.000000969 -0.000000694 40 1 -0.000000336 -0.000000424 -0.000000475 41 1 -0.000000107 0.000000254 -0.000000068 42 1 0.000000145 0.000001049 0.000000403 43 1 0.000000300 0.000001169 0.000000572 44 1 0.000000374 0.000000332 0.000000394 45 1 0.000000261 0.000000010 0.000000324 46 1 -0.000000374 0.000000422 -0.000000308 47 1 -0.000000387 0.000000712 -0.000000255 48 1 -0.000000276 0.000000758 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001565 RMS 0.000000506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000085 Search for a local minimum. Step number 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= -2.55D-11 DEPred=-2.92D-11 R= 8.71D-01 Trust test= 8.71D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00263 0.00312 0.00402 0.00792 Eigenvalues --- 0.00981 0.01114 0.01281 0.01444 0.01646 Eigenvalues --- 0.01813 0.01886 0.02041 0.02115 0.02124 Eigenvalues --- 0.02176 0.02188 0.02212 0.02223 0.02227 Eigenvalues --- 0.02237 0.02238 0.02254 0.02263 0.02269 Eigenvalues --- 0.02278 0.02296 0.02301 0.02328 0.02390 Eigenvalues --- 0.02451 0.02509 0.02572 0.03278 0.04390 Eigenvalues --- 0.04693 0.04977 0.05151 0.05434 0.05524 Eigenvalues --- 0.05610 0.05970 0.06690 0.06857 0.07139 Eigenvalues --- 0.07301 0.08490 0.08541 0.09556 0.12731 Eigenvalues --- 0.15241 0.15619 0.15788 0.15975 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16024 0.16052 0.16257 0.17333 0.17377 Eigenvalues --- 0.18836 0.19380 0.20695 0.22036 0.22109 Eigenvalues --- 0.22552 0.23002 0.23289 0.23453 0.23774 Eigenvalues --- 0.24128 0.24528 0.24806 0.24974 0.25000 Eigenvalues --- 0.25059 0.25327 0.25775 0.25915 0.26562 Eigenvalues --- 0.27742 0.29164 0.29588 0.30302 0.30895 Eigenvalues --- 0.32849 0.33370 0.34025 0.34565 0.34685 Eigenvalues --- 0.34739 0.34933 0.34954 0.35110 0.35490 Eigenvalues --- 0.35533 0.35568 0.35595 0.35606 0.35664 Eigenvalues --- 0.35821 0.35932 0.36060 0.36278 0.36479 Eigenvalues --- 0.38690 0.40465 0.40500 0.42434 0.42738 Eigenvalues --- 0.43294 0.43665 0.46037 0.46121 0.46637 Eigenvalues --- 0.47108 0.47202 0.47328 0.47717 0.47887 Eigenvalues --- 0.48476 0.48854 0.49839 0.51683 0.52039 Eigenvalues --- 0.52616 0.53096 0.53981 0.55852 0.59941 Eigenvalues --- 0.64777 0.67073 1.30644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.49363754D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48173 0.51827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54281 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 -0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 -0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 -0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 -0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 0.00000 0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 0.00000 -0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 0.00000 -0.00000 -0.00000 -0.00000 1.89860 A17 1.85609 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 -0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 -0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 -0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 -0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 -0.00000 0.00000 -0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 -0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 -0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 -0.00000 0.00000 0.00000 1.90179 A32 1.88999 -0.00000 -0.00000 0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 -0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 -0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 -0.00000 0.00000 0.00000 1.98318 A40 2.14093 -0.00000 -0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10984 0.00000 -0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 -0.00000 0.00000 -0.00000 0.00000 2.24489 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 -0.00000 0.00000 2.08625 A47 2.20662 0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 -0.00000 0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 -0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 -0.00000 -0.00000 0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A59 2.09502 -0.00000 -0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 -0.00000 -0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 0.00000 -0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 0.00000 -0.00000 0.00000 -0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 -0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 A69 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 -0.00000 -0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 -0.00000 -0.00000 -0.00000 -0.00000 2.06857 A73 2.07450 -0.00000 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-0.84857 D7 -2.94676 0.00000 -0.00001 0.00000 -0.00000 -2.94677 D8 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 -0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D11 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D12 -3.11484 0.00000 0.00000 0.00000 0.00000 -3.11484 D13 0.03518 0.00000 0.00000 0.00000 0.00000 0.03518 D14 -1.56593 0.00000 0.00001 0.00000 0.00001 -1.56593 D15 2.57476 0.00000 0.00001 0.00000 0.00001 2.57477 D16 0.53456 0.00000 0.00001 0.00000 0.00001 0.53457 D17 1.54398 0.00000 0.00000 0.00000 0.00001 1.54399 D18 -0.59850 0.00000 0.00001 0.00000 0.00001 -0.59850 D19 -2.63871 0.00000 0.00001 0.00000 0.00001 -2.63870 D20 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D21 3.13438 0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D23 -3.13543 -0.00000 -0.00000 0.00000 -0.00000 -3.13543 D24 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D25 3.13458 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0.00000 0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 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 0.000018 0.000004 NO Predicted change in Energy=-3.149522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977003 7.926782 6.671603 2 9 0 -1.995476 10.816282 2.821808 3 9 0 2.361798 9.384849 -0.060038 4 8 0 1.085300 8.420449 4.463559 5 7 0 1.126569 11.194120 5.091348 6 7 0 2.136222 10.915706 5.946927 7 7 0 2.712295 12.610444 4.572625 8 7 0 -0.491012 7.381817 6.489708 9 7 0 3.766933 4.254389 11.993156 10 6 0 3.059166 11.788220 5.596791 11 6 0 1.491615 12.203745 4.282784 12 6 0 -0.102526 10.427940 5.113345 13 6 0 -0.055457 9.191603 4.176693 14 6 0 -1.349964 8.337164 4.372013 15 6 0 -1.364786 7.114921 3.443282 16 6 0 -1.476349 7.878741 5.801884 17 6 0 -2.193023 7.230536 8.033391 18 6 0 -0.873610 7.014400 7.765434 19 6 0 2.984404 4.723137 11.280983 20 6 0 0.121740 6.432064 8.682924 21 6 0 -0.114292 6.373297 10.060596 22 6 0 0.817898 5.811714 10.914940 23 6 0 2.013769 5.303414 10.398936 24 6 0 2.264799 5.364269 9.025737 25 6 0 1.323488 5.925023 8.179353 26 6 0 0.066499 9.650689 2.727066 27 6 0 1.175799 9.299314 1.962194 28 6 0 1.278333 9.739988 0.654538 29 6 0 0.313168 10.529155 0.055916 30 6 0 -0.798743 10.887116 0.807608 31 6 0 -0.898473 10.445630 2.113509 32 1 0 4.014081 11.838686 6.100876 33 1 0 0.844458 12.606676 3.517228 34 1 0 0.922081 7.982246 5.321109 35 1 0 -2.207823 8.970834 4.138283 36 1 0 -2.743212 7.005232 8.934125 37 1 0 -1.027500 6.784414 10.475256 38 1 0 0.628453 5.772159 11.981180 39 1 0 3.192569 4.970461 8.627353 40 1 0 1.512907 5.967188 7.114060 41 1 0 1.952798 8.684034 2.394464 42 1 0 0.432522 10.852796 -0.970794 43 1 0 -1.588973 11.502864 0.395260 44 1 0 -0.928861 11.082240 4.836462 45 1 0 -0.243761 10.104474 6.143912 46 1 0 -0.480473 6.499499 3.616473 47 1 0 -2.253814 6.508268 3.627323 48 1 0 -1.373894 7.424018 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912589 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649889 4.233975 4.798171 0.000000 5 N 5.478321 3.878238 5.597859 2.844130 0.000000 6 N 5.966900 5.181427 6.203067 3.087252 1.352380 7 N 7.662278 5.333618 5.655871 4.496117 2.188510 8 N 2.551514 5.245231 7.419558 2.769259 4.370999 9 N 9.342701 12.664021 13.174806 9.013436 10.137374 10 C 7.245775 5.847615 6.185646 4.064757 2.084073 11 C 6.630793 4.027320 5.250094 3.809344 1.344015 12 C 4.116622 2.997534 5.824502 2.421399 1.448513 13 C 4.044723 2.870360 4.881634 1.406520 2.498770 14 C 2.846715 2.994303 5.875193 2.438406 3.848747 15 C 3.698705 3.805795 5.595825 2.957751 5.055970 16 C 1.735131 4.216574 7.166719 2.940511 4.274551 17 C 1.718676 6.329075 9.533680 4.990690 5.948555 18 C 2.540309 6.336587 8.793458 4.088603 5.349908 19 C 8.188290 11.553495 12.277538 7.984608 9.145313 20 C 3.985198 7.619492 9.496114 4.762894 6.048659 21 C 4.700394 8.699369 10.845630 6.079200 7.033740 22 C 6.072948 9.922679 11.644787 6.964001 7.935981 23 C 6.758911 10.192087 11.232515 6.768062 7.978599 24 C 6.291654 9.293176 9.936084 5.616486 7.124756 25 C 4.977406 7.977670 8.996446 4.482299 6.110477 26 C 5.272014 2.370511 3.620362 2.359419 3.015917 27 C 6.427142 3.618994 2.345918 2.652814 3.658459 28 C 7.589511 4.071031 1.345600 4.035727 4.671489 29 C 7.833574 3.614200 2.349418 4.946731 5.143867 30 C 6.920610 2.343969 3.605362 4.795836 4.706538 31 C 5.607237 1.357382 4.059424 3.682316 3.678118 32 H 8.031437 6.921876 6.834341 4.789876 3.126075 33 H 6.815794 3.428460 5.047704 4.298609 2.133718 34 H 4.126714 4.773930 5.744286 0.976757 3.226568 35 H 2.845943 2.276813 6.219223 3.354606 4.119405 36 H 2.454163 7.241797 10.612194 6.053618 6.876694 37 H 4.424177 8.704493 11.368466 6.578832 7.285053 38 H 6.770031 10.780644 12.690427 7.983531 8.781547 39 H 7.115365 9.736210 9.779967 5.803462 7.450209 40 H 4.918849 7.365181 7.991790 3.636824 5.617957 41 H 6.570410 4.507546 2.585150 2.259024 3.775761 42 H 8.865250 4.503370 2.589682 5.989544 6.111282 43 H 7.355778 2.554364 4.505760 5.762298 5.433482 44 H 4.185635 2.295045 6.138834 3.358725 2.074192 45 H 3.534319 3.822506 6.767259 2.725056 2.042798 46 H 4.195667 4.643419 5.469962 2.619016 5.176611 47 H 3.435524 4.390283 6.570786 3.937691 5.960500 48 H 4.593132 3.474834 4.882233 3.363345 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424556 0.000000 9 N 9.142715 11.224981 7.628817 0.000000 10 C 1.317460 1.358414 5.728652 9.908230 0.000000 11 C 2.200894 1.318890 5.661476 11.305714 2.087221 12 C 2.438189 3.602627 3.365139 10.020840 3.475684 13 C 3.302986 4.416524 2.969019 10.004192 4.296507 14 C 4.613320 5.899416 2.476917 10.046567 5.731518 15 C 5.742061 6.935328 3.180476 10.373887 6.785918 16 C 4.721744 6.437766 1.300356 8.885932 5.991410 17 C 6.056086 8.061170 2.302756 7.749727 7.368514 18 C 5.252261 7.373496 1.381613 6.857545 6.554319 19 C 8.217023 10.357882 6.488714 1.157267 9.068132 20 C 5.625554 7.859893 2.467325 5.383988 6.844056 21 C 6.528442 8.775501 3.729648 4.825812 7.701804 22 C 7.243608 9.488753 4.874540 3.504942 8.308105 23 C 7.164720 9.371581 5.086822 2.591442 8.136717 24 C 6.349335 8.516896 4.253991 3.506254 7.325014 25 C 5.527312 7.722184 2.875684 4.827685 6.637716 26 C 4.031318 4.377953 4.429004 11.343443 4.664806 27 C 4.406046 4.487622 5.191670 11.523257 4.790827 28 C 5.488868 5.064304 6.537642 12.839361 5.638483 29 C 6.178751 5.521615 7.207366 13.921166 6.310867 30 C 5.918399 5.428867 6.683419 13.782415 6.215442 31 C 4.911765 4.875583 5.357620 12.558061 5.440469 32 H 2.098082 2.150770 6.349074 9.607372 1.080977 33 H 3.229779 2.145388 6.157781 12.253281 3.146329 34 H 3.235889 5.018497 1.929500 8.155140 4.373622 35 H 5.091605 6.135387 3.316868 10.938080 6.148665 36 H 6.929937 8.955648 3.345055 7.701091 8.226929 37 H 6.898005 9.097788 4.065624 5.629532 8.095575 38 H 8.071038 10.295204 5.830992 3.486234 9.102845 39 H 6.606549 8.662610 4.894174 3.488737 7.462167 40 H 5.122358 7.213201 2.531143 5.640912 6.211073 41 H 4.199286 4.553890 4.943582 10.726031 4.595097 42 H 7.124705 6.246294 8.280079 14.923849 7.134946 43 H 6.711396 6.097378 7.438470 14.687999 6.981586 44 H 3.264292 3.957655 4.076526 10.949351 4.120785 45 H 2.522146 4.181758 2.755643 9.193629 3.747489 46 H 5.637463 6.960721 3.005674 9.656593 6.664928 47 H 6.639163 7.924165 3.473299 10.550665 7.744963 48 H 6.092320 6.951997 4.187283 11.338656 6.995596 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387873 1.551793 0.000000 14 C 4.799269 2.544999 1.563319 0.000000 15 C 5.895754 3.918993 2.562195 1.535135 0.000000 16 C 5.460965 2.976557 2.526617 1.506870 2.481708 17 C 7.237156 4.808351 4.825878 3.916767 4.665666 18 C 6.682248 4.390945 4.276524 3.673136 4.351133 19 C 10.351942 8.950623 8.926303 8.920863 9.277157 20 C 7.385803 5.362762 5.287020 4.937537 5.489072 21 C 8.363981 6.396527 6.524311 6.143585 6.775145 22 C 9.235662 7.470958 7.588832 7.340805 7.892283 23 C 9.235504 7.660088 7.623387 7.539373 7.942124 24 C 8.358938 6.822888 6.598887 6.600133 6.884946 25 C 7.391472 5.631179 5.347272 5.240382 5.574320 26 C 3.311994 2.515356 1.525467 2.537236 2.998610 27 C 3.731032 3.582970 2.536060 3.621110 3.663300 28 C 4.390872 4.718158 3.805955 4.763977 4.653401 29 C 4.696744 5.075494 4.348072 5.118547 5.093797 30 C 4.365329 4.385765 3.844213 4.417135 4.636447 31 C 3.675492 3.103685 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222133 6.634953 7.636032 33 H 1.080389 2.862037 3.592695 4.875948 5.919932 34 H 4.384466 2.659776 1.930755 2.487757 3.083545 35 H 4.915123 2.739740 2.164000 1.091829 2.153636 36 H 8.160470 5.769446 5.885356 4.952580 5.662283 37 H 8.605917 6.548354 6.812586 6.305917 7.047812 38 H 10.068548 8.329333 8.548120 8.269994 8.869708 39 H 8.607492 7.279421 6.940900 7.076525 7.227918 40 H 6.849176 5.148863 4.635164 4.618618 4.803439 41 H 4.020796 3.828561 2.732591 3.865133 3.816871 42 H 5.526918 6.122380 5.430866 6.168569 6.056905 43 H 5.009401 5.062145 4.689651 5.088550 5.347404 44 H 2.724525 1.089772 2.184637 2.815756 4.227363 45 H 3.298829 1.089333 2.176866 2.736183 4.181809 46 H 6.072192 4.220914 2.782429 2.168840 1.091215 47 H 6.848089 4.711702 3.512104 2.171720 1.091911 48 H 5.883362 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226722 0.000000 21 C 4.717858 3.027465 2.501069 3.716758 1.398980 22 C 5.973233 4.402503 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792547 24 C 5.541840 4.933547 3.763098 2.452553 2.418761 25 C 4.160344 3.753867 2.487028 3.717967 1.398167 26 C 3.869714 6.254571 5.763591 10.293902 6.770144 27 C 4.878027 7.244877 6.564946 10.538134 7.382437 28 C 6.127617 8.532006 7.913566 11.874376 8.759854 29 C 6.575958 8.988993 8.555619 12.916945 9.552385 30 C 5.869606 8.217453 7.963346 12.727860 9.094800 31 C 4.530670 6.859861 6.611975 11.483302 7.765743 32 H 6.776090 7.968551 7.066400 8.861420 7.144848 33 H 5.741007 7.650156 7.229976 11.269669 8.082856 34 H 2.448331 4.198264 3.183702 7.098948 3.787534 35 H 2.120210 4.266230 4.331742 9.798995 5.703155 36 H 3.489827 1.079255 2.204843 6.597067 2.932503 37 H 4.820728 2.742294 2.723914 4.581859 2.158092 38 H 6.859415 5.066817 4.644552 2.672308 3.401577 39 H 6.183863 5.870719 4.631890 2.673248 3.401376 40 H 3.783054 4.021833 2.686337 4.590884 2.147741 41 H 4.900823 7.148286 6.294727 9.783820 6.925957 42 H 7.639239 10.054333 9.631249 13.935238 10.622322 43 H 6.509879 8.772611 8.658956 13.615411 9.865339 44 H 3.390308 5.162759 5.012908 9.863249 6.125616 45 H 2.567128 3.953387 3.546068 8.109829 4.479594 46 H 2.769495 4.793371 4.199233 8.596833 5.102561 47 H 2.685398 4.465288 4.391480 9.444793 5.586427 48 H 3.436862 5.699106 5.407452 10.257612 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034591 9.074338 9.030408 7.929639 6.722205 27 C 8.706895 9.614734 9.372728 8.158685 7.075360 28 C 10.087018 10.996326 10.732071 9.497210 8.436755 29 C 10.841932 11.850207 11.712322 10.532929 9.391964 30 C 10.317986 11.425034 11.449085 10.364592 9.136129 31 C 8.964097 10.093775 10.177026 9.143600 7.884634 32 H 7.911594 8.349562 8.073683 7.316616 6.821346 33 H 9.087897 10.044817 10.102615 9.209424 8.161455 34 H 5.111313 6.001084 5.843993 4.730852 3.544411 35 H 6.797342 8.065860 8.394498 7.543134 6.170686 36 H 2.929078 4.246130 5.260297 5.270800 4.274878 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269338 9.062932 8.689298 7.422396 6.439962 42 H 11.918745 12.916335 12.750167 11.550403 10.430817 43 H 11.041098 12.200241 12.307984 11.270272 10.009337 44 H 7.080200 8.232709 8.543712 7.774618 6.545600 45 H 5.410993 6.505199 6.800871 6.088294 4.905822 46 H 6.455752 7.444893 7.324867 6.171337 4.940057 47 H 6.781060 7.939141 8.094361 7.132283 5.818783 48 H 7.837392 8.942178 8.944706 7.837458 6.554466 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635009 5.624318 6.446042 7.207855 7.217164 33 H 3.157124 3.669682 4.074450 4.071737 3.605418 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988122 5.044748 4.092804 36 H 7.308933 8.320414 9.602253 10.029062 9.213591 37 H 8.333476 9.146118 10.511840 11.152718 10.504662 38 H 10.049747 10.635812 12.019103 12.842910 12.371273 39 H 8.154154 8.199431 9.485698 10.614120 10.587058 40 H 5.908129 6.144789 7.484281 8.489305 8.325909 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736719 3.983697 4.915469 4.970127 4.035675 45 H 3.460783 4.488898 5.708139 6.128150 5.421871 46 H 3.319672 3.649499 4.729400 5.435582 5.219406 47 H 4.008632 4.724917 5.635382 5.959185 5.407619 48 H 2.672431 3.194767 3.928539 4.238831 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478649 0.000000 33 H 3.111005 4.160716 0.000000 34 H 4.435242 5.004062 4.964410 0.000000 35 H 2.826505 7.126601 4.787637 3.488937 0.000000 36 H 7.858766 8.777846 8.578480 5.238589 5.210598 37 H 9.129073 8.372479 9.263752 5.639229 6.806675 38 H 11.024689 9.101824 10.880982 7.023336 8.932358 39 H 9.441624 7.364134 9.483605 5.015696 8.082015 40 H 7.132791 6.461958 7.580687 2.761196 5.632137 41 H 3.363317 5.285661 4.228018 3.181216 4.520390 42 H 3.383823 7.987995 4.836127 6.933093 6.051105 43 H 2.132349 8.003815 4.109339 6.554703 4.561180 44 H 2.796546 5.157871 2.684947 3.642915 2.565391 45 H 4.097461 4.597670 3.787440 2.557351 3.027412 46 H 4.243298 7.408117 6.250032 2.659225 3.059987 47 H 4.430734 8.591760 6.841198 3.889451 2.515438 48 H 3.071873 7.889228 5.747733 3.759632 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316789 0.000000 38 H 4.708836 2.456552 0.000000 39 H 6.282348 4.951177 4.297158 0.000000 40 H 4.743914 4.291756 4.950672 2.470786 0.000000 41 H 8.224236 8.819861 10.106337 7.360473 5.463455 42 H 11.090377 12.235010 13.914198 11.590692 9.507958 43 H 9.719731 11.143847 13.114553 11.545682 9.241625 44 H 6.058440 7.090630 9.037100 8.289202 6.108473 45 H 4.861876 5.513400 7.321435 6.658373 4.598282 46 H 5.801136 6.886459 8.469183 6.398290 4.060792 47 H 5.352441 6.962348 8.867708 7.551704 5.161229 48 H 6.692333 8.111158 9.929693 8.105096 5.719154 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474227 5.969107 4.509650 0.000000 45 H 4.571749 7.185847 6.067297 1.770541 0.000000 46 H 3.490889 6.389662 6.052986 4.763501 4.409062 47 H 4.893822 6.872701 5.986170 4.913119 4.827653 48 H 3.557320 5.134219 4.548551 4.419581 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753508548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000005 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2411 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2952 902. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000054 0.000000379 0.000000014 2 9 0.000000260 0.000000831 0.000000476 3 9 -0.000000043 0.000000582 0.000000078 4 8 -0.000000057 0.000000046 -0.000000035 5 7 0.000000353 -0.000000148 0.000000450 6 7 0.000000496 -0.000000382 0.000000405 7 7 0.000000656 -0.000000322 0.000000664 8 7 -0.000000159 -0.000000086 -0.000000129 9 7 -0.000000564 -0.000001622 -0.000000895 10 6 0.000000504 -0.000000394 0.000000377 11 6 0.000000674 0.000000102 0.000000491 12 6 0.000000271 0.000000102 0.000000307 13 6 0.000000090 0.000000255 0.000000121 14 6 -0.000000062 0.000000464 0.000000018 15 6 -0.000000311 0.000000607 -0.000000184 16 6 -0.000000142 0.000000269 -0.000000115 17 6 -0.000000024 -0.000000005 -0.000000143 18 6 -0.000000196 -0.000000217 -0.000000076 19 6 -0.000000139 -0.000001575 -0.000000453 20 6 -0.000000235 -0.000000487 -0.000000398 21 6 -0.000000198 -0.000000650 -0.000000426 22 6 -0.000000424 -0.000000884 -0.000000390 23 6 -0.000000452 -0.000001054 -0.000000671 24 6 -0.000000409 -0.000000923 -0.000000805 25 6 -0.000000432 -0.000000599 -0.000000442 26 6 0.000000071 0.000000512 0.000000202 27 6 -0.000000002 0.000000446 0.000000129 28 6 0.000000055 0.000000642 0.000000144 29 6 0.000000135 0.000000906 0.000000335 30 6 0.000000218 0.000000957 0.000000446 31 6 0.000000269 0.000000740 0.000000318 32 1 0.000000555 -0.000000721 0.000000436 33 1 0.000000595 0.000000229 0.000000642 34 1 -0.000000086 -0.000000071 -0.000000120 35 1 0.000000028 0.000000640 0.000000172 36 1 -0.000000133 -0.000000048 -0.000000151 37 1 -0.000000091 -0.000000577 -0.000000228 38 1 -0.000000206 -0.000001109 -0.000000433 39 1 -0.000000468 -0.000001055 -0.000000683 40 1 -0.000000370 -0.000000509 -0.000000450 41 1 -0.000000072 0.000000243 -0.000000026 42 1 0.000000169 0.000001050 0.000000381 43 1 0.000000320 0.000001152 0.000000559 44 1 0.000000406 0.000000323 0.000000470 45 1 0.000000288 -0.000000014 0.000000289 46 1 -0.000000399 0.000000444 -0.000000307 47 1 -0.000000396 0.000000737 -0.000000245 48 1 -0.000000288 0.000000793 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001622 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000064 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= -2.50D-11 DEPred=-3.15D-11 R= 7.94D-01 Trust test= 7.94D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00247 0.00300 0.00391 0.00517 0.00784 Eigenvalues --- 0.00982 0.01107 0.01250 0.01446 0.01642 Eigenvalues --- 0.01814 0.01887 0.02035 0.02114 0.02124 Eigenvalues --- 0.02176 0.02188 0.02212 0.02222 0.02226 Eigenvalues --- 0.02237 0.02238 0.02256 0.02263 0.02270 Eigenvalues --- 0.02280 0.02296 0.02301 0.02327 0.02387 Eigenvalues --- 0.02455 0.02508 0.02570 0.03278 0.04393 Eigenvalues --- 0.04671 0.04940 0.05148 0.05422 0.05519 Eigenvalues --- 0.05610 0.05981 0.06656 0.06732 0.06950 Eigenvalues --- 0.07522 0.08492 0.08507 0.09549 0.12737 Eigenvalues --- 0.15124 0.15565 0.15770 0.15965 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16011 Eigenvalues --- 0.16024 0.16055 0.16248 0.17223 0.17347 Eigenvalues --- 0.18857 0.19360 0.20968 0.22034 0.22130 Eigenvalues --- 0.22844 0.23018 0.23212 0.23423 0.23786 Eigenvalues --- 0.24104 0.24567 0.24835 0.24966 0.24997 Eigenvalues --- 0.25041 0.25290 0.25784 0.25931 0.26502 Eigenvalues --- 0.27580 0.29117 0.29591 0.30265 0.30852 Eigenvalues --- 0.32821 0.33360 0.33972 0.34552 0.34675 Eigenvalues --- 0.34735 0.34923 0.34953 0.35099 0.35485 Eigenvalues --- 0.35533 0.35566 0.35593 0.35604 0.35659 Eigenvalues --- 0.35815 0.35932 0.36062 0.36268 0.36467 Eigenvalues --- 0.38591 0.40438 0.40835 0.42408 0.42710 Eigenvalues --- 0.43187 0.43628 0.46032 0.46138 0.46634 Eigenvalues --- 0.47034 0.47214 0.47329 0.47720 0.47960 Eigenvalues --- 0.48452 0.48835 0.49801 0.51660 0.52056 Eigenvalues --- 0.52655 0.53113 0.53979 0.55846 0.59890 Eigenvalues --- 0.64630 0.67030 1.30680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.15160849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47013749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54281 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93247 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95425 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85609 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88999 A33 1.92323 -0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.637155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976991 7.926812 6.671613 2 9 0 -1.995485 10.816264 2.821796 3 9 0 2.361815 9.384864 -0.060028 4 8 0 1.085305 8.420462 4.463566 5 7 0 1.126553 11.194132 5.091349 6 7 0 2.136198 10.915732 5.946943 7 7 0 2.712274 12.610465 4.572636 8 7 0 -0.491010 7.381808 6.489704 9 7 0 3.766924 4.254347 11.993142 10 6 0 3.059138 11.788253 5.596814 11 6 0 1.491601 12.203754 4.282782 12 6 0 -0.102538 10.427945 5.113342 13 6 0 -0.055456 9.191606 4.176692 14 6 0 -1.349958 8.337157 4.372010 15 6 0 -1.364767 7.114911 3.443284 16 6 0 -1.476345 7.878741 5.801883 17 6 0 -2.193012 7.230566 8.033401 18 6 0 -0.873603 7.014408 7.765436 19 6 0 2.984398 4.723104 11.280971 20 6 0 0.121744 6.432062 8.682923 21 6 0 -0.114264 6.373341 10.060601 22 6 0 0.817923 5.811747 10.914941 23 6 0 2.013766 5.303392 10.398928 24 6 0 2.264772 5.364202 9.025721 25 6 0 1.323464 5.924968 8.179341 26 6 0 0.066501 9.650690 2.727065 27 6 0 1.175808 9.299322 1.962198 28 6 0 1.278343 9.739994 0.654542 29 6 0 0.313174 10.529150 0.055914 30 6 0 -0.798744 10.887103 0.807600 31 6 0 -0.898476 10.445620 2.113502 32 1 0 4.014046 11.838730 6.100911 33 1 0 0.844450 12.606673 3.517216 34 1 0 0.922083 7.982253 5.321112 35 1 0 -2.207821 8.970820 4.138274 36 1 0 -2.743197 7.005277 8.934141 37 1 0 -1.027450 6.784501 10.475267 38 1 0 0.628497 5.772227 11.981186 39 1 0 3.192521 4.970351 8.627330 40 1 0 1.512864 5.967099 7.114043 41 1 0 1.952810 8.684051 2.394474 42 1 0 0.432529 10.852791 -0.970796 43 1 0 -1.588979 11.502842 0.395247 44 1 0 -0.928876 11.082239 4.836454 45 1 0 -0.243775 10.104480 6.143909 46 1 0 -0.480450 6.499496 3.616482 47 1 0 -2.253791 6.508252 3.627323 48 1 0 -1.373872 7.424004 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912574 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649883 4.233975 4.798172 0.000000 5 N 5.478292 3.878244 5.597857 2.844127 0.000000 6 N 5.966866 5.181432 6.203076 3.087257 1.352379 7 N 7.662248 5.333628 5.655872 4.496115 2.188510 8 N 2.551514 5.245235 7.419558 2.769261 4.371009 9 N 9.342700 12.664032 13.174803 9.013440 10.137402 10 C 7.245742 5.847624 6.185660 4.064761 2.084073 11 C 6.630766 4.027329 5.250087 3.809338 1.344015 12 C 4.116595 2.997537 5.824501 2.421398 1.448513 13 C 4.044713 2.870361 4.881634 1.406519 2.498770 14 C 2.846716 2.994302 5.875194 2.438407 3.848747 15 C 3.698724 3.805794 5.595828 2.957751 5.055970 16 C 1.735131 4.216571 7.166721 2.940511 4.274547 17 C 1.718677 6.329067 9.533679 4.990685 5.948532 18 C 2.540309 6.336585 8.793457 4.088601 5.349902 19 C 8.188289 11.553505 12.277535 7.984611 9.145338 20 C 3.985198 7.619494 9.496112 4.762893 6.048665 21 C 4.700395 8.699360 10.845615 6.079183 7.033713 22 C 6.072948 9.922674 11.644772 6.963988 7.935965 23 C 6.758910 10.192094 11.232512 6.768064 7.978619 24 C 6.291651 9.293195 9.936095 5.616505 7.124809 25 C 4.977403 7.977688 8.996458 4.482320 6.110528 26 C 5.272007 2.370511 3.620361 2.359419 3.015918 27 C 6.427139 3.618994 2.345918 2.652815 3.658458 28 C 7.589509 4.071031 1.345599 4.035727 4.671490 29 C 7.833570 3.614200 2.349418 4.946731 5.143870 30 C 6.920602 2.343969 3.605362 4.795837 4.706543 31 C 5.607227 1.357382 4.059424 3.682316 3.678123 32 H 8.031401 6.921886 6.834361 4.789883 3.126075 33 H 6.815771 3.428469 5.047684 4.298599 2.133718 34 H 4.126707 4.773930 5.744285 0.976757 3.226572 35 H 2.845942 2.276810 6.219223 3.354606 4.119407 36 H 2.454164 7.241786 10.612194 6.053612 6.876665 37 H 4.424179 8.704472 11.368440 6.578803 7.284994 38 H 6.770033 10.780632 12.690405 7.983511 8.781513 39 H 7.115361 9.736238 9.779989 5.803495 7.450290 40 H 4.918843 7.365209 7.991817 3.636871 5.618043 41 H 6.570409 4.507546 2.585150 2.259023 3.775757 42 H 8.865247 4.503370 2.589682 5.989544 6.111284 43 H 7.355769 2.554364 4.505760 5.762298 5.433487 44 H 4.185607 2.295049 6.138833 3.358724 2.074193 45 H 3.534286 3.822507 6.767258 2.725055 2.042798 46 H 4.195686 4.643420 5.469967 2.619017 5.176611 47 H 3.435554 4.390281 6.570790 3.937691 5.960500 48 H 4.593149 3.474834 4.882236 3.363344 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436826 6.424565 0.000000 9 N 9.142748 11.225013 7.628816 0.000000 10 C 1.317460 1.358414 5.728661 9.908265 0.000000 11 C 2.200894 1.318890 5.661485 11.305742 2.087221 12 C 2.438189 3.602627 3.365150 10.020863 3.475684 13 C 3.302990 4.416525 2.969023 10.004199 4.296512 14 C 4.613322 5.899418 2.476916 10.046565 5.731521 15 C 5.742064 6.935331 3.180466 10.373868 6.785923 16 C 4.721740 6.437763 1.300356 8.885932 5.991406 17 C 6.056056 8.061144 2.302756 7.749726 7.368483 18 C 5.252252 7.373489 1.381612 6.857545 6.554310 19 C 8.217051 10.357909 6.488713 1.157267 9.068161 20 C 5.625558 7.859896 2.467325 5.383988 6.844058 21 C 6.528406 8.775466 3.729644 4.825813 7.701763 22 C 7.243585 9.488729 4.874538 3.504942 8.308077 23 C 7.164742 9.371602 5.086821 2.591443 8.136739 24 C 6.349401 8.516957 4.253992 3.506254 7.325084 25 C 5.527374 7.722240 2.875686 4.827685 6.637780 26 C 4.031326 4.377958 4.429006 11.343448 4.664816 27 C 4.406055 4.487625 5.191671 11.523258 4.790839 28 C 5.488878 5.064308 6.537643 12.839362 5.638497 29 C 6.178761 5.521624 7.207367 13.921169 6.310882 30 C 5.918408 5.428878 6.683420 13.782421 6.215456 31 C 4.911773 4.875593 5.357623 12.558069 5.440481 32 H 2.098082 2.150770 6.349082 9.607410 1.080977 33 H 3.229778 2.145389 6.157788 12.253307 3.146329 34 H 3.235898 5.018500 1.929501 8.155145 4.373631 35 H 5.091607 6.135390 3.316870 10.938082 6.148668 36 H 6.929899 8.955614 3.345055 7.701088 8.226889 37 H 6.897931 9.097716 4.065618 5.629533 8.095495 38 H 8.070991 10.295156 5.830988 3.486233 9.102790 39 H 6.606652 8.662709 4.894177 3.488737 7.462278 40 H 5.122464 7.213297 2.531148 5.640913 6.211182 41 H 4.199293 4.553888 4.943582 10.726030 4.595107 42 H 7.124715 6.246302 8.280079 14.923851 7.134961 43 H 6.711405 6.097391 7.438472 14.688006 6.981600 44 H 3.264289 3.957656 4.076537 10.949375 4.120783 45 H 2.522141 4.181756 2.755656 9.193655 3.747485 46 H 5.637467 6.960722 3.005660 9.656568 6.664934 47 H 6.639165 7.924167 3.473287 10.550640 7.744967 48 H 6.092324 6.952000 4.187274 11.338636 6.995603 11 12 13 14 15 11 C 0.000000 12 C 2.526778 0.000000 13 C 3.387872 1.551794 0.000000 14 C 4.799270 2.545000 1.563319 0.000000 15 C 5.895754 3.918994 2.562196 1.535135 0.000000 16 C 5.460962 2.976555 2.526616 1.506870 2.481709 17 C 7.237134 4.808332 4.825871 3.916768 4.665677 18 C 6.682244 4.390943 4.276522 3.673135 4.351131 19 C 10.351966 8.950644 8.926309 8.920861 9.277139 20 C 7.385808 5.362769 5.287021 4.937536 5.489063 21 C 8.363953 6.396509 6.524297 6.143580 6.775143 22 C 9.235644 7.470949 7.588823 7.340800 7.892277 23 C 9.235523 7.660105 7.623392 7.539370 7.942107 24 C 8.358991 6.822929 6.598906 6.600134 6.884922 25 C 7.391522 5.631220 5.347293 5.240383 5.574297 26 C 3.311994 2.515356 1.525467 2.537236 2.998611 27 C 3.731027 3.582969 2.536059 3.621111 3.663303 28 C 4.390868 4.718157 3.805955 4.763978 4.653404 29 C 4.696744 5.075494 4.348072 5.118547 5.093799 30 C 4.365334 4.385766 3.844213 4.417135 4.636448 31 C 3.675497 3.103687 2.557340 3.122549 3.616541 32 H 3.130745 4.462272 5.222139 6.634957 7.636038 33 H 1.080389 2.862038 3.592690 4.875947 5.919929 34 H 4.384467 2.659780 1.930755 2.487755 3.083538 35 H 4.915126 2.739742 2.164000 1.091829 2.153636 36 H 8.160442 5.769423 5.885347 4.952581 5.662297 37 H 8.605857 6.548311 6.812559 6.305909 7.047818 38 H 10.068511 8.329310 8.548103 8.269989 8.869706 39 H 8.607574 7.279482 6.940931 7.076528 7.227887 40 H 6.849260 5.148930 4.635203 4.618622 4.803406 41 H 4.020787 3.828560 2.732590 3.865134 3.816873 42 H 5.526918 6.122380 5.430866 6.168570 6.056907 43 H 5.009409 5.062147 4.689652 5.088550 5.347405 44 H 2.724529 1.089771 2.184638 2.815758 4.227366 45 H 3.298829 1.089333 2.176866 2.736183 4.181808 46 H 6.072191 4.220915 2.782429 2.168840 1.091215 47 H 6.848090 4.711702 3.512104 2.171720 1.091911 48 H 5.883362 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606031 5.700284 0.000000 20 C 3.598216 2.533294 1.473643 4.226722 0.000000 21 C 4.717856 3.027468 2.501068 3.716758 1.398980 22 C 5.973231 4.402504 3.771874 2.452089 2.418959 23 C 6.320294 5.196796 4.266117 1.434176 2.792547 24 C 5.541841 4.933543 3.763097 2.452553 2.418761 25 C 4.160345 3.753863 2.487027 3.717968 1.398167 26 C 3.869714 6.254566 5.763589 10.293907 6.770144 27 C 4.878027 7.244874 6.564944 10.538135 7.382436 28 C 6.127617 8.532004 7.913565 11.874376 8.759853 29 C 6.575957 8.988989 8.555617 12.916947 9.552385 30 C 5.869604 8.217448 7.963345 12.727865 9.094801 31 C 4.530669 6.859855 6.611974 11.483309 7.765744 32 H 6.776085 7.968517 7.066389 8.861452 7.144848 33 H 5.741005 7.650139 7.229973 11.269691 8.082861 34 H 2.448329 4.198257 3.183699 7.098951 3.787533 35 H 2.120210 4.266230 4.331742 9.798997 5.703157 36 H 3.489827 1.079255 2.204843 6.597065 2.932502 37 H 4.820724 2.742301 2.723914 4.581860 2.158091 38 H 6.859413 5.066821 4.644553 2.672308 3.401577 39 H 6.183865 5.870714 4.631889 2.673248 3.401376 40 H 3.783056 4.021826 2.686335 4.590884 2.147740 41 H 4.900824 7.148284 6.294725 9.783818 6.925955 42 H 7.639238 10.054330 9.631247 13.935239 10.622322 43 H 6.509878 8.772605 8.658954 13.615418 9.865341 44 H 3.390306 5.162741 5.012908 9.863270 6.125624 45 H 2.567124 3.953364 3.546065 8.109853 4.479603 46 H 2.769496 4.793382 4.199229 8.596809 5.102549 47 H 2.685400 4.465306 4.391479 9.444771 5.586417 48 H 3.436862 5.699116 5.407450 10.257594 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034577 9.074328 9.030411 7.929656 6.722222 27 C 8.706881 9.614721 9.372729 8.158699 7.075375 28 C 10.087004 10.996313 10.732071 9.497223 8.436769 29 C 10.841919 11.850196 11.712323 10.532942 9.391978 30 C 10.317974 11.425025 11.449088 10.364608 9.136144 31 C 8.964085 10.093767 10.177030 9.143617 7.884651 32 H 7.911547 8.349528 8.073706 7.316693 6.821414 33 H 9.087874 10.044803 10.102632 9.209470 8.161498 34 H 5.111298 6.001073 5.843996 4.730871 3.544433 35 H 6.797340 8.065859 8.394499 7.543138 6.170690 36 H 2.929085 4.246134 5.260295 5.270794 4.274871 37 H 1.083932 2.131892 3.383564 3.867449 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867489 3.402915 2.153819 1.083767 2.146010 40 H 3.390395 3.867028 3.388492 2.140879 1.082824 41 H 8.269322 9.062917 8.689296 7.422410 6.439977 42 H 11.918732 12.916323 12.750167 11.550415 10.430830 43 H 11.041088 12.200234 12.307989 11.270288 10.009352 44 H 7.080185 8.232703 8.543731 7.774657 6.545638 45 H 5.410975 6.505190 6.800891 6.088340 4.905868 46 H 6.455748 7.444883 7.324845 6.171305 4.940028 47 H 6.781064 7.939138 8.094341 7.132248 5.818749 48 H 7.837389 8.942171 8.944689 7.837435 6.554445 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427042 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635022 5.624334 6.446061 7.207874 7.217180 33 H 3.157116 3.669666 4.074434 4.071727 3.605416 34 H 3.200747 3.616814 4.999345 5.880456 5.636594 35 H 2.761570 4.036355 4.988121 5.044746 4.092802 36 H 7.308926 8.320410 9.602251 10.029058 9.213585 37 H 8.333450 9.146092 10.511815 11.152694 10.504639 38 H 10.049730 10.635792 12.019083 12.842892 12.371258 39 H 8.154183 8.199457 9.485722 10.614144 10.587083 40 H 5.908163 6.144821 7.484310 8.489332 8.325936 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407119 3.867154 3.375856 2.163656 1.083346 44 H 2.736719 3.983696 4.915469 4.970127 4.035676 45 H 3.460783 4.488897 5.708139 6.128150 5.421871 46 H 3.319674 3.649503 4.729404 5.435586 5.219409 47 H 4.008633 4.724919 5.635385 5.959186 5.407619 48 H 2.672431 3.194768 3.928542 4.238833 3.853481 31 32 33 34 35 31 C 0.000000 32 H 6.478662 0.000000 33 H 3.111005 4.160716 0.000000 34 H 4.435242 5.004072 4.964406 0.000000 35 H 2.826503 7.126604 4.787640 3.488935 0.000000 36 H 7.858758 8.777801 8.578457 5.238582 5.210598 37 H 9.129049 8.372390 9.263702 5.639202 6.806669 38 H 11.024674 9.101760 10.880951 7.023318 8.932355 39 H 9.441651 7.364260 9.483676 5.015727 8.082021 40 H 7.132820 6.462074 7.580758 2.761245 5.632143 41 H 3.363317 5.285676 4.227999 3.181215 4.520390 42 H 3.383823 7.988015 4.836118 6.933092 6.051104 43 H 2.132349 8.003831 4.109343 6.554703 4.561179 44 H 2.796548 5.157869 2.684953 3.642919 2.565394 45 H 4.097462 4.597664 3.787443 2.557356 3.027413 46 H 4.243299 7.408124 6.250026 2.659216 3.059987 47 H 4.430734 8.591765 6.841196 3.889444 2.515438 48 H 3.071874 7.889237 5.747728 3.759624 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316807 0.000000 38 H 4.708844 2.456553 0.000000 39 H 6.282340 4.951178 4.297159 0.000000 40 H 4.743904 4.291755 4.950673 2.470787 0.000000 41 H 8.224234 8.819833 10.106314 7.360499 5.463490 42 H 11.090374 12.234986 13.914179 11.590715 9.507983 43 H 9.719724 11.143826 13.114539 11.545708 9.241651 44 H 6.058417 7.090591 9.037081 8.289260 6.108532 45 H 4.861848 5.513353 7.321412 6.658437 4.598354 46 H 5.801150 6.886463 8.469178 6.398250 4.060749 47 H 5.352464 6.962367 8.867714 7.551657 5.161177 48 H 6.692346 8.111161 9.929688 8.105067 5.719126 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474225 5.969106 4.509652 0.000000 45 H 4.571747 7.185847 6.067298 1.770541 0.000000 46 H 3.490894 6.389665 6.052988 4.763503 4.409060 47 H 4.893824 6.872702 5.986170 4.913121 4.827652 48 H 3.557322 5.134221 4.548552 4.419584 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724435 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750858568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000003 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1331 709. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000311 0.000000377 0.000000075 2 9 0.000000440 0.000000777 0.000000404 3 9 0.000000179 0.000000490 -0.000000100 4 8 0.000000113 -0.000000147 0.000000057 5 7 0.000000410 0.000000309 0.000000102 6 7 0.000000336 -0.000000045 0.000000719 7 7 0.000000548 0.000000229 0.000000881 8 7 -0.000000465 0.000000229 -0.000000476 9 7 -0.000000591 -0.000001556 -0.000000958 10 6 0.000000874 -0.000001131 0.000000073 11 6 0.000000236 -0.000000593 0.000000652 12 6 0.000000446 -0.000000162 0.000000199 13 6 -0.000000327 0.000000580 0.000000054 14 6 -0.000000014 0.000000476 0.000000076 15 6 -0.000000372 0.000000739 -0.000000082 16 6 0.000000574 0.000000078 0.000000162 17 6 -0.000000300 0.000000008 -0.000000262 18 6 -0.000000063 -0.000000183 -0.000000168 19 6 -0.000000330 -0.000001526 -0.000000560 20 6 -0.000000222 -0.000000515 -0.000000287 21 6 -0.000000191 -0.000000707 -0.000000352 22 6 -0.000000209 -0.000001058 -0.000000580 23 6 -0.000000411 -0.000001050 -0.000000607 24 6 -0.000000440 -0.000000839 -0.000000500 25 6 -0.000000275 -0.000000649 -0.000000501 26 6 0.000000056 0.000000479 0.000000216 27 6 0.000000196 0.000000375 -0.000000007 28 6 -0.000000367 0.000000750 0.000000566 29 6 0.000000283 0.000000876 0.000000134 30 6 0.000000332 0.000000940 0.000000434 31 6 0.000000031 0.000000865 0.000000551 32 1 0.000000641 -0.000000684 0.000000412 33 1 0.000000670 0.000000312 0.000000679 34 1 -0.000000024 -0.000000154 -0.000000088 35 1 -0.000000036 0.000000689 0.000000162 36 1 -0.000000133 -0.000000079 -0.000000139 37 1 -0.000000144 -0.000000658 -0.000000219 38 1 -0.000000262 -0.000001167 -0.000000447 39 1 -0.000000453 -0.000000959 -0.000000689 40 1 -0.000000334 -0.000000414 -0.000000470 41 1 -0.000000114 0.000000260 -0.000000080 42 1 0.000000134 0.000001048 0.000000418 43 1 0.000000293 0.000001173 0.000000575 44 1 0.000000375 0.000000343 0.000000372 45 1 0.000000258 0.000000010 0.000000321 46 1 -0.000000372 0.000000416 -0.000000309 47 1 -0.000000390 0.000000704 -0.000000256 48 1 -0.000000275 0.000000742 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001556 RMS 0.000000518 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 0.000000107 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 17 34 DE= 2.50D-11 DEPred=-2.64D-11 R=-9.48D-01 Trust test=-9.48D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00304 0.00379 0.00404 0.00791 Eigenvalues --- 0.00988 0.01064 0.01194 0.01482 0.01646 Eigenvalues --- 0.01814 0.01886 0.02027 0.02115 0.02125 Eigenvalues --- 0.02176 0.02189 0.02212 0.02222 0.02230 Eigenvalues --- 0.02237 0.02238 0.02258 0.02264 0.02272 Eigenvalues --- 0.02287 0.02296 0.02303 0.02327 0.02378 Eigenvalues --- 0.02453 0.02506 0.02579 0.03280 0.04363 Eigenvalues --- 0.04682 0.05032 0.05154 0.05445 0.05527 Eigenvalues --- 0.05611 0.05986 0.06687 0.06850 0.07174 Eigenvalues --- 0.07219 0.08477 0.08551 0.09547 0.12730 Eigenvalues --- 0.15146 0.15515 0.15812 0.15981 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16024 0.16051 0.16296 0.17326 0.17474 Eigenvalues --- 0.18843 0.19411 0.20763 0.21971 0.22040 Eigenvalues --- 0.22564 0.23018 0.23297 0.23460 0.23782 Eigenvalues --- 0.24123 0.24521 0.24781 0.24980 0.25001 Eigenvalues --- 0.25100 0.25469 0.25772 0.25918 0.26648 Eigenvalues --- 0.27576 0.29227 0.29614 0.30293 0.30843 Eigenvalues --- 0.32863 0.33405 0.34022 0.34560 0.34697 Eigenvalues --- 0.34767 0.34893 0.34945 0.35112 0.35495 Eigenvalues --- 0.35534 0.35564 0.35594 0.35612 0.35658 Eigenvalues --- 0.35831 0.35936 0.36050 0.36271 0.36459 Eigenvalues --- 0.38666 0.40516 0.40623 0.42408 0.42625 Eigenvalues --- 0.43152 0.43559 0.45574 0.46114 0.46596 Eigenvalues --- 0.47114 0.47212 0.47376 0.47752 0.47811 Eigenvalues --- 0.48525 0.48824 0.49776 0.51644 0.52012 Eigenvalues --- 0.52622 0.53054 0.53995 0.55886 0.59803 Eigenvalues --- 0.65006 0.67093 1.30688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.29410169D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48845009D-03 Quartic linear search produced a step of -0.70168. Iteration 1 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54281 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93247 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95425 -0.00000 -0.00000 0.00000 -0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03950 0.00000 -0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 0.00000 2.78478 R32 2.71020 0.00000 -0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04834 0.00000 -0.00000 0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 -0.00000 0.00000 -0.00000 2.64048 R40 2.61635 0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 0.00000 2.11179 A5 2.26132 -0.00000 -0.00000 0.00000 -0.00000 2.26132 A6 1.79111 0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 -0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 0.00000 -0.00000 -0.00000 -0.00000 1.89860 A17 1.85609 0.00000 0.00000 -0.00000 0.00000 1.85610 A18 1.92622 0.00000 -0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 0.00000 0.00000 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-3.14102 D119 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.992783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976998 7.926796 6.671608 2 9 0 -1.995479 10.816274 2.821803 3 9 0 2.361807 9.384856 -0.060032 4 8 0 1.085302 8.420453 4.463563 5 7 0 1.126560 11.194126 5.091348 6 7 0 2.136213 10.915717 5.946931 7 7 0 2.712283 12.610454 4.572627 8 7 0 -0.491012 7.381814 6.489707 9 7 0 3.766929 4.254370 11.993149 10 6 0 3.059155 11.788233 5.596796 11 6 0 1.491606 12.203750 4.282783 12 6 0 -0.102532 10.427941 5.113344 13 6 0 -0.055456 9.191604 4.176693 14 6 0 -1.349961 8.337161 4.372012 15 6 0 -1.364780 7.114917 3.443283 16 6 0 -1.476348 7.878741 5.801884 17 6 0 -2.193019 7.230550 8.033396 18 6 0 -0.873607 7.014404 7.765436 19 6 0 2.984402 4.723122 11.280977 20 6 0 0.121742 6.432064 8.682924 21 6 0 -0.114281 6.373314 10.060598 22 6 0 0.817908 5.811726 10.914940 23 6 0 2.013767 5.303404 10.398933 24 6 0 2.264788 5.364242 9.025730 25 6 0 1.323478 5.925002 8.179348 26 6 0 0.066501 9.650689 2.727066 27 6 0 1.175804 9.299317 1.962197 28 6 0 1.278339 9.739990 0.654541 29 6 0 0.313173 10.529153 0.055916 30 6 0 -0.798742 10.887111 0.807605 31 6 0 -0.898473 10.445626 2.113506 32 1 0 4.014068 11.838704 6.100884 33 1 0 0.844449 12.606677 3.517225 34 1 0 0.922082 7.982248 5.321111 35 1 0 -2.207822 8.970829 4.138280 36 1 0 -2.743205 7.005253 8.934133 37 1 0 -1.027480 6.784448 10.475261 38 1 0 0.628471 5.772185 11.981183 39 1 0 3.192550 4.970417 8.627343 40 1 0 1.512890 5.967153 7.114053 41 1 0 1.952805 8.684041 2.394469 42 1 0 0.432527 10.852794 -0.970794 43 1 0 -1.588974 11.502855 0.395255 44 1 0 -0.928868 11.082238 4.836459 45 1 0 -0.243767 10.104476 6.143911 46 1 0 -0.480465 6.499497 3.616477 47 1 0 -2.253806 6.508261 3.627324 48 1 0 -1.373886 7.424012 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912582 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649886 4.233975 4.798171 0.000000 5 N 5.478308 3.878239 5.597858 2.844131 0.000000 6 N 5.966886 5.181427 6.203067 3.087254 1.352380 7 N 7.662265 5.333619 5.655869 4.496118 2.188510 8 N 2.551514 5.245232 7.419558 2.769259 4.371003 9 N 9.342702 12.664025 13.174803 9.013437 10.137387 10 C 7.245762 5.847616 6.185646 4.064758 2.084073 11 C 6.630780 4.027321 5.250091 3.809344 1.344015 12 C 4.116609 2.997534 5.824501 2.421399 1.448513 13 C 4.044719 2.870360 4.881634 1.406520 2.498770 14 C 2.846715 2.994302 5.875194 2.438407 3.848747 15 C 3.698713 3.805794 5.595828 2.957752 5.055971 16 C 1.735131 4.216572 7.166720 2.940511 4.274549 17 C 1.718676 6.329071 9.533680 4.990688 5.948544 18 C 2.540309 6.336586 8.793458 4.088602 5.349905 19 C 8.188291 11.553499 12.277536 7.984609 9.145325 20 C 3.985198 7.619492 9.496113 4.762893 6.048662 21 C 4.700395 8.699365 10.845624 6.079192 7.033730 22 C 6.072948 9.922677 11.644780 6.963995 7.935976 23 C 6.758911 10.192090 11.232512 6.768062 7.978608 24 C 6.291653 9.293183 9.936087 5.616492 7.124779 25 C 4.977405 7.977676 8.996450 4.482306 6.110498 26 C 5.272011 2.370511 3.620362 2.359419 3.015917 27 C 6.427141 3.618994 2.345918 2.652815 3.658458 28 C 7.589510 4.071031 1.345600 4.035727 4.671489 29 C 7.833573 3.614200 2.349418 4.946731 5.143867 30 C 6.920607 2.343969 3.605362 4.795836 4.706538 31 C 5.607233 1.357382 4.059424 3.682316 3.678118 32 H 8.031423 6.921877 6.834341 4.789878 3.126075 33 H 6.815782 3.428461 5.047700 4.298609 2.133718 34 H 4.126711 4.773930 5.744286 0.976757 3.226571 35 H 2.845942 2.276811 6.219224 3.354607 4.119404 36 H 2.454164 7.241792 10.612194 6.053615 6.876681 37 H 4.424179 8.704485 11.368456 6.578820 7.285030 38 H 6.770032 10.780639 12.690418 7.983522 8.781535 39 H 7.115363 9.736220 9.779974 5.803474 7.450243 40 H 4.918847 7.365191 7.991799 3.636841 5.617991 41 H 6.570410 4.507546 2.585150 2.259024 3.775760 42 H 8.865249 4.503370 2.589682 5.989544 6.111281 43 H 7.355774 2.554363 4.505760 5.762298 5.433482 44 H 4.185621 2.295045 6.138833 3.358725 2.074192 45 H 3.534304 3.822506 6.767258 2.725056 2.042798 46 H 4.195675 4.643419 5.469966 2.619017 5.176612 47 H 3.435536 4.390282 6.570790 3.937691 5.960501 48 H 4.593139 3.474834 4.882236 3.363346 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436821 6.424560 0.000000 9 N 9.142731 11.224997 7.628816 0.000000 10 C 1.317460 1.358414 5.728656 9.908248 0.000000 11 C 2.200894 1.318890 5.661480 11.305728 2.087221 12 C 2.438189 3.602627 3.365143 10.020849 3.475684 13 C 3.302987 4.416524 2.969021 10.004194 4.296508 14 C 4.613321 5.899416 2.476916 10.046566 5.731518 15 C 5.742062 6.935329 3.180472 10.373879 6.785919 16 C 4.721743 6.437764 1.300356 8.885932 5.991408 17 C 6.056074 8.061158 2.302756 7.749727 7.368502 18 C 5.252258 7.373494 1.381612 6.857545 6.554316 19 C 8.217037 10.357896 6.488714 1.157267 9.068147 20 C 5.625557 7.859895 2.467325 5.383989 6.844058 21 C 6.528430 8.775489 3.729646 4.825813 7.701790 22 C 7.243601 9.488746 4.874539 3.504943 8.308097 23 C 7.164731 9.371592 5.086821 2.591443 8.136729 24 C 6.349363 8.516923 4.253991 3.506254 7.325044 25 C 5.527337 7.722207 2.875685 4.827685 6.637743 26 C 4.031319 4.377953 4.429004 11.343444 4.664807 27 C 4.406046 4.487622 5.191671 11.523256 4.790827 28 C 5.488868 5.064303 6.537642 12.839359 5.638483 29 C 6.178751 5.521615 7.207366 13.921166 6.310868 30 C 5.918399 5.428867 6.683419 13.782416 6.215443 31 C 4.911766 4.875584 5.357621 12.558064 5.440470 32 H 2.098082 2.150770 6.349078 9.607392 1.080977 33 H 3.229779 2.145388 6.157784 12.253294 3.146329 34 H 3.235893 5.018500 1.929501 8.155141 4.373626 35 H 5.091605 6.135386 3.316868 10.938081 6.148665 36 H 6.929922 8.955633 3.345055 7.701090 8.226913 37 H 6.897978 9.097761 4.065622 5.629533 8.095546 38 H 8.071022 10.295188 5.830990 3.486234 9.102827 39 H 6.606591 8.662652 4.894175 3.488737 7.462213 40 H 5.122400 7.213240 2.531145 5.640913 6.211117 41 H 4.199286 4.553889 4.943582 10.726029 4.595097 42 H 7.124706 6.246293 8.280079 14.923849 7.134946 43 H 6.711397 6.097378 7.438470 14.688001 6.981587 44 H 3.264291 3.957655 4.076529 10.949361 4.120785 45 H 2.522145 4.181758 2.755648 9.193639 3.747488 46 H 5.637465 6.960723 3.005669 9.656583 6.664930 47 H 6.639164 7.924165 3.473294 10.550654 7.744964 48 H 6.092321 6.951998 4.187279 11.338648 6.995597 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387873 1.551793 0.000000 14 C 4.799268 2.544998 1.563319 0.000000 15 C 5.895754 3.918993 2.562196 1.535135 0.000000 16 C 5.460963 2.976555 2.526616 1.506870 2.481708 17 C 7.237145 4.808342 4.825874 3.916767 4.665671 18 C 6.682246 4.390943 4.276523 3.673135 4.351133 19 C 10.351954 8.950632 8.926305 8.920862 9.277150 20 C 7.385806 5.362764 5.287020 4.937536 5.489068 21 C 8.363970 6.396519 6.524305 6.143583 6.775144 22 C 9.235656 7.470955 7.588828 7.340803 7.892280 23 C 9.235514 7.660095 7.623389 7.539372 7.942117 24 C 8.358961 6.822904 6.598894 6.600133 6.884936 25 C 7.391493 5.631194 5.347280 5.240382 5.574311 26 C 3.311993 2.515356 1.525467 2.537236 2.998611 27 C 3.731030 3.582969 2.536060 3.621111 3.663303 28 C 4.390870 4.718157 3.805955 4.763978 4.653404 29 C 4.696742 5.075494 4.348072 5.118548 5.093799 30 C 4.365329 4.385765 3.844212 4.417136 4.636448 31 C 3.675492 3.103685 2.557339 3.122549 3.616541 32 H 3.130745 4.462273 5.222133 6.634954 7.636033 33 H 1.080389 2.862038 3.592695 4.875948 5.919932 34 H 4.384468 2.659778 1.930755 2.487757 3.083543 35 H 4.915122 2.739740 2.164000 1.091829 2.153637 36 H 8.160457 5.769435 5.885351 4.952580 5.662289 37 H 8.605894 6.548337 6.812576 6.305914 7.047815 38 H 10.068534 8.329324 8.548113 8.269992 8.869707 39 H 8.607527 7.279445 6.940911 7.076525 7.227905 40 H 6.849210 5.148888 4.635178 4.618619 4.803425 41 H 4.020794 3.828561 2.732591 3.865135 3.816874 42 H 5.526916 6.122379 5.430866 6.168570 6.056907 43 H 5.009401 5.062145 4.689651 5.088550 5.347405 44 H 2.724526 1.089772 2.184636 2.815755 4.227363 45 H 3.298829 1.089333 2.176866 2.736182 4.181809 46 H 6.072193 4.220914 2.782429 2.168840 1.091215 47 H 6.848089 4.711701 3.512104 2.171720 1.091911 48 H 5.883362 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717858 3.027466 2.501068 3.716758 1.398980 22 C 5.973232 4.402503 3.771874 2.452089 2.418959 23 C 6.320294 5.196798 4.266118 1.434176 2.792547 24 C 5.541840 4.933546 3.763097 2.452553 2.418761 25 C 4.160344 3.753866 2.487027 3.717968 1.398167 26 C 3.869714 6.254569 5.763590 10.293904 6.770143 27 C 4.878027 7.244876 6.564945 10.538133 7.382436 28 C 6.127617 8.532005 7.913565 11.874374 8.759853 29 C 6.575958 8.988991 8.555618 12.916945 9.552385 30 C 5.869605 8.217451 7.963345 12.727861 9.094800 31 C 4.530669 6.859858 6.611974 11.483304 7.765743 32 H 6.776088 7.968539 7.066397 8.861438 7.144851 33 H 5.741006 7.650147 7.229974 11.269680 8.082859 34 H 2.448331 4.198261 3.183700 7.098948 3.787532 35 H 2.120210 4.266230 4.331742 9.798996 5.703156 36 H 3.489827 1.079255 2.204843 6.597066 2.932503 37 H 4.820727 2.742297 2.723914 4.581860 2.158091 38 H 6.859415 5.066819 4.644553 2.672308 3.401577 39 H 6.183864 5.870717 4.631889 2.673248 3.401376 40 H 3.783054 4.021830 2.686336 4.590884 2.147740 41 H 4.900824 7.148285 6.294726 9.783818 6.925955 42 H 7.639239 10.054331 9.631248 13.935238 10.622322 43 H 6.509879 8.772608 8.658955 13.615413 9.865339 44 H 3.390306 5.162750 5.012907 9.863258 6.125618 45 H 2.567125 3.953376 3.546066 8.109839 4.479597 46 H 2.769495 4.793376 4.199232 8.596823 5.102556 47 H 2.685399 4.465295 4.391480 9.444784 5.586423 48 H 3.436862 5.699110 5.407452 10.257605 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034585 9.074333 9.030408 7.929644 6.722210 27 C 8.706889 9.614728 9.372727 8.158689 7.075364 28 C 10.087012 10.996320 10.732070 9.497214 8.436759 29 C 10.841927 11.850202 11.712321 10.532933 9.391969 30 C 10.317981 11.425030 11.449085 10.364597 9.136134 31 C 8.964092 10.093771 10.177027 9.143605 7.884639 32 H 7.911579 8.349553 8.073696 7.316650 6.821375 33 H 9.087888 10.044812 10.102624 9.209444 8.161473 34 H 5.111306 6.001078 5.843993 4.730858 3.544418 35 H 6.797341 8.065860 8.394498 7.543135 6.170687 36 H 2.929081 4.246131 5.260297 5.270797 4.274875 37 H 1.083932 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867489 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388492 2.140879 1.082824 41 H 8.269331 9.062925 8.689296 7.422400 6.439967 42 H 11.918740 12.916329 12.750166 11.550406 10.430821 43 H 11.041094 12.200237 12.307985 11.270277 10.009342 44 H 7.080194 8.232707 8.543720 7.774633 6.545614 45 H 5.410986 6.505195 6.800879 6.088312 4.905840 46 H 6.455750 7.444889 7.324857 6.171324 4.940045 47 H 6.781061 7.939139 8.094353 7.132269 5.818769 48 H 7.837391 8.942175 8.944699 7.837448 6.554457 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635011 5.624319 6.446043 7.207856 7.217165 33 H 3.157122 3.669679 4.074446 4.071735 3.605416 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761571 4.036356 4.988122 5.044748 4.092803 36 H 7.308930 8.320412 9.602252 10.029060 9.213589 37 H 8.333466 9.146108 10.511830 11.152709 10.504653 38 H 10.049740 10.635803 12.019094 12.842903 12.371267 39 H 8.154164 8.199440 9.485706 10.614128 10.587066 40 H 5.908141 6.144800 7.484291 8.489315 8.325918 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736718 3.983696 4.915468 4.970126 4.035675 45 H 3.460783 4.488898 5.708138 6.128150 5.421871 46 H 3.319673 3.649501 4.729403 5.435585 5.219408 47 H 4.008633 4.724920 5.635385 5.959187 5.407620 48 H 2.672432 3.194769 3.928542 4.238833 3.853482 31 32 33 34 35 31 C 0.000000 32 H 6.478650 0.000000 33 H 3.111004 4.160716 0.000000 34 H 4.435243 5.004066 4.964411 0.000000 35 H 2.826504 7.126600 4.787636 3.488937 0.000000 36 H 7.858762 8.777830 8.578468 5.238586 5.210598 37 H 9.129063 8.372448 9.263732 5.639218 6.806673 38 H 11.024683 9.101804 10.880970 7.023328 8.932357 39 H 9.441633 7.364187 9.483636 5.015707 8.082017 40 H 7.132801 6.462005 7.580716 2.761214 5.632139 41 H 3.363317 5.285661 4.228015 3.181216 4.520391 42 H 3.383823 7.987996 4.836125 6.933092 6.051105 43 H 2.132349 8.003816 4.109339 6.554703 4.561180 44 H 2.796546 5.157871 2.684948 3.642917 2.565390 45 H 4.097461 4.597669 3.787441 2.557354 3.027412 46 H 4.243298 7.408119 6.250032 2.659223 3.059987 47 H 4.430735 8.591761 6.841198 3.889449 2.515438 48 H 3.071874 7.889230 5.747733 3.759630 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316796 0.000000 38 H 4.708839 2.456552 0.000000 39 H 6.282345 4.951178 4.297159 0.000000 40 H 4.743910 4.291756 4.950673 2.470787 0.000000 41 H 8.224235 8.819850 10.106327 7.360482 5.463468 42 H 11.090375 12.235001 13.914190 11.590700 9.507966 43 H 9.719727 11.143839 13.114547 11.545691 9.241634 44 H 6.058429 7.090614 9.037093 8.289225 6.108495 45 H 4.861863 5.513382 7.321426 6.658398 4.598310 46 H 5.801142 6.886461 8.469181 6.398273 4.060775 47 H 5.352451 6.962355 8.867710 7.551685 5.161209 48 H 6.692338 8.111160 9.929691 8.105084 5.719142 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474226 5.969106 4.509650 0.000000 45 H 4.571748 7.185847 6.067297 1.770541 0.000000 46 H 3.490893 6.389664 6.052987 4.763500 4.409061 47 H 4.893825 6.872703 5.986170 4.913118 4.827652 48 H 3.557323 5.134221 4.548552 4.419581 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724436 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753567897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-66937.chk" B after Tr= 0.000014 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3041 2545. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2357 2240. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000038 0.000000358 -0.000000015 2 9 0.000000280 0.000000849 0.000000470 3 9 -0.000000063 0.000000568 0.000000078 4 8 -0.000000082 0.000000080 -0.000000071 5 7 0.000000546 -0.000000147 0.000000505 6 7 0.000000435 -0.000000519 0.000000158 7 7 0.000000646 -0.000000190 0.000000605 8 7 -0.000000155 0.000000069 -0.000000368 9 7 -0.000000410 -0.000001698 -0.000000737 10 6 0.000000510 -0.000000459 0.000000471 11 6 0.000000484 0.000000093 0.000000593 12 6 0.000000301 0.000000254 0.000000348 13 6 0.000000035 0.000000158 0.000000147 14 6 -0.000000073 0.000000510 0.000000102 15 6 -0.000000307 0.000000609 -0.000000173 16 6 -0.000000127 0.000000268 -0.000000089 17 6 -0.000000177 -0.000000041 -0.000000147 18 6 -0.000000238 -0.000000235 0.000000011 19 6 -0.000000699 -0.000001247 -0.000000980 20 6 -0.000000217 -0.000000505 -0.000000403 21 6 -0.000000183 -0.000000728 -0.000000210 22 6 -0.000000200 -0.000001083 -0.000000507 23 6 -0.000000266 -0.000001145 -0.000000576 24 6 -0.000000371 -0.000000882 -0.000000393 25 6 -0.000000276 -0.000000632 -0.000000457 26 6 0.000000114 0.000000522 0.000000174 27 6 -0.000000056 0.000000440 0.000000164 28 6 0.000000095 0.000000628 0.000000101 29 6 0.000000135 0.000000900 0.000000347 30 6 0.000000188 0.000000980 0.000000488 31 6 0.000000269 0.000000731 0.000000298 32 1 0.000000601 -0.000000752 0.000000414 33 1 0.000000611 0.000000256 0.000000697 34 1 -0.000000102 -0.000000068 -0.000000127 35 1 0.000000057 0.000000595 0.000000162 36 1 -0.000000153 -0.000000074 -0.000000129 37 1 -0.000000156 -0.000000649 -0.000000252 38 1 -0.000000270 -0.000001172 -0.000000503 39 1 -0.000000491 -0.000000928 -0.000000688 40 1 -0.000000340 -0.000000419 -0.000000481 41 1 -0.000000082 0.000000222 -0.000000033 42 1 0.000000176 0.000001051 0.000000367 43 1 0.000000336 0.000001169 0.000000561 44 1 0.000000427 0.000000297 0.000000496 45 1 0.000000279 -0.000000019 0.000000259 46 1 -0.000000396 0.000000441 -0.000000305 47 1 -0.000000381 0.000000748 -0.000000251 48 1 -0.000000290 0.000000794 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000098 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= -3.73D-11 DEPred=-3.99D-11 R= 9.34D-01 Trust test= 9.34D-01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00176 0.00259 0.00310 0.00404 0.00798 Eigenvalues --- 0.00986 0.01101 0.01286 0.01484 0.01648 Eigenvalues --- 0.01814 0.01887 0.02030 0.02116 0.02125 Eigenvalues --- 0.02176 0.02189 0.02212 0.02222 0.02230 Eigenvalues --- 0.02237 0.02240 0.02257 0.02264 0.02273 Eigenvalues --- 0.02287 0.02298 0.02304 0.02331 0.02388 Eigenvalues --- 0.02449 0.02511 0.02582 0.03286 0.04405 Eigenvalues --- 0.04675 0.05015 0.05168 0.05457 0.05522 Eigenvalues --- 0.05612 0.05980 0.06690 0.06866 0.07147 Eigenvalues --- 0.07387 0.08492 0.08570 0.09573 0.12683 Eigenvalues --- 0.15115 0.15630 0.15831 0.15984 0.15991 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16011 Eigenvalues --- 0.16031 0.16071 0.16327 0.17353 0.17551 Eigenvalues --- 0.18812 0.19378 0.20780 0.22033 0.22084 Eigenvalues --- 0.22540 0.23026 0.23321 0.23451 0.23808 Eigenvalues --- 0.24152 0.24527 0.24792 0.24986 0.25001 Eigenvalues --- 0.25105 0.25455 0.25778 0.25918 0.26640 Eigenvalues --- 0.27901 0.29316 0.29621 0.30285 0.31250 Eigenvalues --- 0.32888 0.33506 0.34118 0.34587 0.34704 Eigenvalues --- 0.34775 0.34946 0.34981 0.35125 0.35514 Eigenvalues --- 0.35537 0.35570 0.35596 0.35616 0.35686 Eigenvalues --- 0.35836 0.35950 0.36057 0.36313 0.36459 Eigenvalues --- 0.38707 0.40531 0.40589 0.42502 0.42734 Eigenvalues --- 0.43283 0.43625 0.46020 0.46129 0.46601 Eigenvalues --- 0.47058 0.47272 0.47637 0.47743 0.47846 Eigenvalues --- 0.48529 0.48891 0.49938 0.51652 0.51970 Eigenvalues --- 0.52628 0.53084 0.53984 0.55911 0.59892 Eigenvalues --- 0.64893 0.67200 1.30666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.58996114D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75800024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00015332 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54281 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65793 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00001 0.00001 2.93247 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00001 -0.00001 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90099 R24 2.84757 -0.00000 0.00000 0.00001 0.00001 2.84758 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04833 R37 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61485 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00001 -0.00001 1.86450 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00001 0.00001 2.11179 A5 2.26132 -0.00000 0.00000 -0.00001 -0.00001 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00001 0.00001 1.85610 A18 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00001 -0.00001 1.91599 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91231 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00001 0.00001 1.93295 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93343 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88833 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00001 -0.00001 2.14092 A41 2.15871 0.00000 0.00000 0.00001 0.00001 2.15872 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 -0.00001 -0.00001 2.10983 A44 2.24488 0.00000 0.00000 0.00001 0.00001 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00001 0.00001 2.09396 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10769 A52 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07757 A54 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00001 -0.00001 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.14012 -0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09891 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 -0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 -0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15149 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 A85 3.14236 -0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11359 -0.00000 0.00000 -0.00002 -0.00002 3.11358 D3 0.00691 0.00000 0.00000 0.00000 0.00000 0.00691 D4 -3.11407 0.00000 0.00000 -0.00001 -0.00001 -3.11408 D5 1.25994 0.00000 0.00000 -0.00005 -0.00005 1.25990 D6 -0.84857 -0.00000 0.00000 -0.00005 -0.00005 -0.84862 D7 -2.94677 0.00000 0.00000 -0.00005 -0.00005 -2.94681 D8 0.00128 0.00000 0.00000 0.00001 0.00001 0.00128 D9 3.11698 -0.00000 0.00000 0.00004 0.00004 3.11701 D10 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D11 -3.13520 0.00000 0.00000 -0.00000 -0.00000 -3.13520 D12 -3.11484 0.00000 0.00000 -0.00003 -0.00003 -3.11487 D13 0.03518 0.00000 0.00000 -0.00004 -0.00004 0.03515 D14 -1.56593 0.00000 0.00000 0.00007 0.00007 -1.56586 D15 2.57477 0.00000 0.00000 0.00007 0.00007 2.57484 D16 0.53457 0.00000 0.00000 0.00007 0.00007 0.53464 D17 1.54399 0.00000 0.00000 0.00010 0.00010 1.54409 D18 -0.59850 0.00000 0.00000 0.00010 0.00010 -0.59840 D19 -2.63870 0.00000 0.00000 0.00010 0.00010 -2.63860 D20 -0.00015 0.00000 0.00000 -0.00002 -0.00002 -0.00017 D21 3.13438 0.00000 0.00000 0.00001 0.00001 3.13439 D22 -0.00102 -0.00000 0.00000 0.00002 0.00002 -0.00100 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00178 D25 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13458 D26 -0.00713 0.00000 0.00000 -0.00000 -0.00000 -0.00713 D27 -3.12027 0.00000 0.00000 0.00002 0.00002 -3.12025 D28 0.01279 0.00000 0.00000 0.00000 0.00000 0.01279 D29 -3.14123 0.00000 0.00000 0.00001 0.00001 -3.14121 D30 0.91991 0.00000 0.00000 0.00002 0.00002 0.91994 D31 3.03581 0.00000 0.00000 0.00003 0.00003 3.03584 D32 -1.12895 0.00000 0.00000 0.00003 0.00003 -1.12893 D33 3.04687 0.00000 0.00000 0.00002 0.00002 3.04689 D34 -1.12041 0.00000 0.00000 0.00003 0.00003 -1.12039 D35 0.99801 0.00000 0.00000 0.00003 0.00003 0.99803 D36 -1.14584 0.00000 0.00000 0.00002 0.00002 -1.14583 D37 0.97006 0.00000 0.00000 0.00002 0.00002 0.97008 D38 3.08848 0.00000 0.00000 0.00002 0.00002 3.08850 D39 -1.05190 0.00000 0.00000 -0.00001 -0.00001 -1.05191 D40 1.07795 0.00000 0.00000 -0.00001 -0.00001 1.07795 D41 -3.13992 0.00000 0.00000 -0.00001 -0.00001 -3.13993 D42 3.12062 0.00000 0.00000 -0.00001 -0.00001 3.12061 D43 -1.03271 0.00000 0.00000 -0.00001 -0.00001 -1.03272 D44 1.03260 0.00000 0.00000 -0.00001 -0.00001 1.03259 D45 1.01067 -0.00000 0.00000 -0.00001 -0.00001 1.01066 D46 3.14053 -0.00000 0.00000 -0.00001 -0.00001 3.14052 D47 -1.07735 0.00000 0.00000 -0.00001 -0.00001 -1.07736 D48 -0.01145 0.00000 0.00000 0.00000 0.00000 -0.01145 D49 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D50 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 D51 -1.05884 -0.00000 0.00000 -0.00000 -0.00000 -1.05885 D52 -2.10763 0.00000 0.00000 0.00000 0.00000 -2.10763 D53 1.05027 0.00000 0.00000 -0.00000 -0.00000 1.05026 D54 1.00238 0.00000 0.00000 -0.00001 -0.00001 1.00237 D55 3.09682 0.00000 0.00000 -0.00001 -0.00001 3.09681 D56 -1.09521 0.00000 0.00000 -0.00001 -0.00001 -1.09522 D57 -1.14167 -0.00000 0.00000 -0.00002 -0.00002 -1.14169 D58 0.95277 -0.00000 0.00000 -0.00002 -0.00002 0.95276 D59 3.04392 -0.00000 0.00000 -0.00002 -0.00002 3.04391 D60 3.07894 0.00000 0.00000 -0.00001 -0.00001 3.07893 D61 -1.10980 0.00000 0.00000 -0.00001 -0.00001 -1.10981 D62 0.98135 0.00000 0.00000 -0.00001 -0.00001 0.98134 D63 2.38493 0.00000 0.00000 0.00011 0.00011 2.38504 D64 -0.78763 0.00000 0.00000 0.00009 0.00009 -0.78754 D65 -1.74575 0.00000 0.00000 0.00012 0.00012 -1.74563 D66 1.36488 0.00000 0.00000 0.00010 0.00010 1.36497 D67 0.32419 0.00000 0.00000 0.00011 0.00011 0.32430 D68 -2.84837 0.00000 0.00000 0.00009 0.00009 -2.84828 D69 -0.01243 -0.00000 0.00000 -0.00000 -0.00000 -0.01243 D70 -3.14059 -0.00000 0.00000 -0.00001 -0.00001 -3.14060 D71 3.10652 0.00000 0.00000 0.00001 0.00001 3.10653 D72 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D73 2.84538 0.00000 0.00000 0.00015 0.00015 2.84553 D74 -0.29828 0.00000 0.00000 0.00015 0.00015 -0.29814 D75 -0.31032 0.00000 0.00000 0.00016 0.00016 -0.31016 D76 2.82921 0.00000 0.00000 0.00016 0.00016 2.82936 D77 3.12888 0.00000 0.00000 0.00001 0.00001 3.12889 D78 -0.03060 0.00000 0.00000 0.00001 0.00001 -0.03059 D79 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01065 D80 3.11304 0.00000 0.00000 0.00001 0.00001 3.11305 D81 -3.13206 -0.00000 0.00000 -0.00001 -0.00001 -3.13207 D82 0.00203 0.00000 0.00000 -0.00001 -0.00001 0.00202 D83 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D84 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D85 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D86 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D87 -3.11735 0.00000 0.00000 -0.00001 -0.00001 -3.11736 D88 0.01518 -0.00000 0.00000 -0.00000 -0.00000 0.01517 D89 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D90 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D91 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D92 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13175 D93 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D94 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D95 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D96 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D99 3.13811 0.00000 0.00000 0.00001 0.00001 3.13812 D100 0.00407 -0.00000 0.00000 0.00001 0.00001 0.00407 D101 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D102 0.01443 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00001 0.00001 -0.01243 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D111 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000927 0.000006 NO RMS Displacement 0.000153 0.000004 NO Predicted change in Energy=-2.119917D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977039 7.926682 6.671570 2 9 0 -1.995434 10.816349 2.821860 3 9 0 2.361730 9.384785 -0.060088 4 8 0 1.085283 8.420374 4.463516 5 7 0 1.126656 11.194058 5.091325 6 7 0 2.136370 10.915571 5.946805 7 7 0 2.712343 12.610429 4.572608 8 7 0 -0.491020 7.381834 6.489720 9 7 0 3.766950 4.254546 11.993238 10 6 0 3.059284 11.788124 5.596684 11 6 0 1.491641 12.203756 4.282822 12 6 0 -0.102452 10.427904 5.113360 13 6 0 -0.055449 9.191576 4.176687 14 6 0 -1.349982 8.337184 4.372019 15 6 0 -1.364876 7.114962 3.443260 16 6 0 -1.476363 7.878731 5.801884 17 6 0 -2.193061 7.230439 8.033359 18 6 0 -0.873631 7.014369 7.765431 19 6 0 2.984417 4.723261 11.281045 20 6 0 0.121725 6.432066 8.682934 21 6 0 -0.114411 6.373112 10.060582 22 6 0 0.817786 5.811568 10.914941 23 6 0 2.013774 5.303494 10.398981 24 6 0 2.264908 5.364537 9.025810 25 6 0 1.323586 5.925250 8.179409 26 6 0 0.066496 9.650680 2.727063 27 6 0 1.175767 9.299271 1.962165 28 6 0 1.278293 9.739956 0.654511 29 6 0 0.313145 10.529165 0.055919 30 6 0 -0.798739 10.887160 0.807636 31 6 0 -0.898458 10.445663 2.113533 32 1 0 4.014235 11.838543 6.100706 33 1 0 0.844426 12.606750 3.517348 34 1 0 0.922076 7.982200 5.321082 35 1 0 -2.207820 8.970894 4.138323 36 1 0 -2.743266 7.005100 8.934074 37 1 0 -1.027713 6.784047 10.475214 38 1 0 0.628257 5.771866 11.981161 39 1 0 3.192768 4.970907 8.627458 40 1 0 1.513090 5.967552 7.114137 41 1 0 1.952750 8.683957 2.394414 42 1 0 0.432492 10.852814 -0.970790 43 1 0 -1.588953 11.502943 0.395311 44 1 0 -0.928782 11.082226 4.836520 45 1 0 -0.243660 10.104422 6.143926 46 1 0 -0.480577 6.499508 3.616412 47 1 0 -2.253919 6.508337 3.627315 48 1 0 -1.374004 7.424086 2.396764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912636 0.000000 3 F 8.714571 5.416630 0.000000 4 O 4.649914 4.233976 4.798166 0.000000 5 N 5.478433 3.878219 5.597851 2.844148 0.000000 6 N 5.967051 5.181403 6.202972 3.087222 1.352378 7 N 7.662388 5.333573 5.655933 4.496197 2.188510 8 N 2.551513 5.245222 7.419567 2.769260 4.370977 9 N 9.342704 12.663984 13.174849 9.013443 10.137276 10 C 7.245917 5.847579 6.185604 4.064787 2.084072 11 C 6.630881 4.027282 5.250192 3.809430 1.344017 12 C 4.116720 2.997540 5.824505 2.421402 1.448511 13 C 4.044761 2.870364 4.881633 1.406518 2.498774 14 C 2.846711 2.994304 5.875189 2.438403 3.848748 15 C 3.698641 3.805785 5.595814 2.957753 5.055974 16 C 1.735132 4.216583 7.166719 2.940516 4.274575 17 C 1.718676 6.329102 9.533688 4.990718 5.948644 18 C 2.540310 6.336591 8.793474 4.088623 5.349934 19 C 8.188293 11.553461 12.277575 7.984614 9.145225 20 C 3.985199 7.619481 9.496136 4.762909 6.048645 21 C 4.700386 8.699408 10.845709 6.079284 7.033867 22 C 6.072941 9.922702 11.644866 6.964073 7.936064 23 C 6.758915 10.192060 11.232548 6.768071 7.978530 24 C 6.291665 9.293103 9.936061 5.616421 7.124543 25 C 4.977418 7.977599 8.996413 4.482220 6.110269 26 C 5.272040 2.370512 3.620361 2.359417 3.015906 27 C 6.427153 3.618994 2.345918 2.652811 3.658452 28 C 7.589520 4.071033 1.345599 4.035724 4.671480 29 C 7.833586 3.614200 2.349418 4.946727 5.143851 30 C 6.920632 2.343969 3.605363 4.795835 4.706519 31 C 5.607269 1.357384 4.059424 3.682315 3.678101 32 H 8.031591 6.921838 6.834259 4.789889 3.126072 33 H 6.815845 3.428417 5.047902 4.298719 2.133718 34 H 4.126742 4.773927 5.744288 0.976756 3.226557 35 H 2.845947 2.276815 6.219224 3.354602 4.119394 36 H 2.454158 7.241825 10.612203 6.053650 6.876800 37 H 4.424161 8.704583 11.368586 6.578969 7.285311 38 H 6.770019 10.780694 12.690540 7.983637 8.781709 39 H 7.115379 9.736097 9.779897 5.803337 7.449876 40 H 4.918874 7.365067 7.991694 3.636639 5.617603 41 H 6.570415 4.507546 2.585151 2.259017 3.775761 42 H 8.865259 4.503371 2.589681 5.989540 6.111264 43 H 7.355804 2.554364 4.505761 5.762297 5.433460 44 H 4.185717 2.295058 6.138855 3.358727 2.074188 45 H 3.534447 3.822522 6.767254 2.725048 2.042803 46 H 4.195610 4.643406 5.469935 2.619013 5.176617 47 H 3.435418 4.390277 6.570777 3.937688 5.960503 48 H 4.593069 3.474813 4.882231 3.363354 5.265610 6 7 8 9 10 6 N 0.000000 7 N 2.256703 0.000000 8 N 4.436805 6.424567 0.000000 9 N 9.142614 11.224915 7.628823 0.000000 10 C 1.317461 1.358413 5.728662 9.908153 0.000000 11 C 2.200895 1.318890 5.661473 11.305639 2.087220 12 C 2.438191 3.602624 3.365099 10.020745 3.475684 13 C 3.302961 4.416557 2.969008 10.004172 4.296513 14 C 4.613316 5.899435 2.476927 10.046586 5.731529 15 C 5.742046 6.935365 3.180529 10.373993 6.785932 16 C 4.721784 6.437805 1.300356 8.885938 5.991457 17 C 6.056227 8.061270 2.302756 7.749729 7.368651 18 C 5.252322 7.373548 1.381615 6.857548 6.554390 19 C 8.216934 10.357827 6.488719 1.157268 9.068068 20 C 5.625568 7.859914 2.467328 5.383991 6.844089 21 C 6.528638 8.775678 3.729667 4.825809 7.702018 22 C 7.243748 9.488891 4.874556 3.504940 8.308273 23 C 7.164657 9.371549 5.086828 2.591441 8.136681 24 C 6.349077 8.516699 4.253984 3.506256 7.324781 25 C 5.527065 7.722000 2.875671 4.827687 6.637501 26 C 4.031262 4.377974 4.429003 11.343439 4.664780 27 C 4.405967 4.487676 5.191676 11.523276 4.790799 28 C 5.488784 5.064345 6.537650 12.839387 5.638440 29 C 6.178674 5.521620 7.207369 13.921178 6.310812 30 C 5.918339 5.428845 6.683418 13.782408 6.215389 31 C 4.911718 4.875566 5.357617 12.558046 5.440429 32 H 2.098080 2.150771 6.349088 9.607293 1.080977 33 H 3.229778 2.145390 6.157772 12.253210 3.146328 34 H 3.235847 5.018542 1.929507 8.155143 4.373634 35 H 5.091598 6.135375 3.316863 10.938076 6.148658 36 H 6.930109 8.955767 3.345057 7.701100 8.227094 37 H 6.898362 9.098104 4.065655 5.629526 8.095949 38 H 8.071280 10.295437 5.831012 3.486230 9.103121 39 H 6.606126 8.662269 4.894158 3.488744 7.461760 40 H 5.121917 7.212863 2.531116 5.640912 6.210671 41 H 4.199203 4.553976 4.943589 10.726062 4.595085 42 H 7.124624 6.246294 8.280084 14.923866 7.134884 43 H 6.711343 6.097334 7.438468 14.687983 6.981527 44 H 3.264302 3.957631 4.076470 10.949234 4.120779 45 H 2.522175 4.181754 2.755585 9.193502 3.747502 46 H 5.637443 6.960776 3.005745 9.656735 6.664950 47 H 6.639156 7.924194 3.473351 10.550787 7.744979 48 H 6.092289 6.952027 4.187330 11.338769 6.995596 11 12 13 14 15 11 C 0.000000 12 C 2.526772 0.000000 13 C 3.387917 1.551797 0.000000 14 C 4.799287 2.545000 1.563316 0.000000 15 C 5.895793 3.918996 2.562194 1.535136 0.000000 16 C 5.460992 2.976571 2.526623 1.506872 2.481709 17 C 7.237226 4.808412 4.825906 3.916769 4.665644 18 C 6.682276 4.390947 4.276533 3.673145 4.351161 19 C 10.351875 8.950534 8.926283 8.920880 9.277256 20 C 7.385801 5.362726 5.287017 4.937549 5.489127 21 C 8.364109 6.396599 6.524373 6.143612 6.775172 22 C 9.235754 7.470993 7.588878 7.340830 7.892330 23 C 9.235456 7.660012 7.623373 7.539390 7.942214 24 C 8.358756 6.822708 6.598809 6.600139 6.885070 25 C 7.391297 5.630998 5.347187 5.240383 5.574438 26 C 3.312042 2.515359 1.525469 2.537235 2.998604 27 C 3.731119 3.582972 2.536059 3.621107 3.663292 28 C 4.390953 4.718163 3.805957 4.763975 4.653391 29 C 4.696788 5.075499 4.348072 5.118544 5.093782 30 C 4.365339 4.385772 3.844215 4.417134 4.636432 31 C 3.675497 3.103692 2.557343 3.122549 3.616529 32 H 3.130745 4.462272 5.222127 6.634960 7.636038 33 H 1.080389 2.862027 3.592759 4.875969 5.919986 34 H 4.384509 2.659750 1.930747 2.487767 3.083581 35 H 4.915109 2.739736 2.163996 1.091828 2.153636 36 H 8.160552 5.769518 5.885387 4.952579 5.662250 37 H 8.606167 6.548532 6.812704 6.305956 7.047806 38 H 10.068717 8.329424 8.548198 8.270026 8.869738 39 H 8.607194 7.279160 6.940772 7.076521 7.228070 40 H 6.848871 5.148574 4.635003 4.618609 4.803601 41 H 4.020907 3.828561 2.732588 3.865128 3.816866 42 H 5.526959 6.122385 5.430867 6.168567 6.056889 43 H 5.009385 5.062152 4.689654 5.088550 5.347389 44 H 2.724493 1.089771 2.184640 2.815746 4.227355 45 H 3.298815 1.089333 2.176865 2.736189 4.181817 46 H 6.072248 4.220916 2.782422 2.168839 1.091215 47 H 6.848117 4.711703 3.512101 2.171720 1.091910 48 H 5.883399 4.244957 2.833855 2.176225 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431753 0.000000 18 C 2.228435 1.363586 0.000000 19 C 7.738008 6.606034 5.700286 0.000000 20 C 3.598219 2.533295 1.473643 4.226725 0.000000 21 C 4.717872 3.027446 2.501069 3.716756 1.398982 22 C 5.973244 4.402489 3.771875 2.452087 2.418962 23 C 6.320301 5.196801 4.266121 1.434174 2.792551 24 C 5.541839 4.933562 3.763101 2.452553 2.418763 25 C 4.160340 3.753885 2.487031 3.717968 1.398166 26 C 3.869720 6.254593 5.763603 10.293898 6.770149 27 C 4.878029 7.244892 6.564960 10.538151 7.382453 28 C 6.127620 8.532020 7.913582 11.874398 8.759872 29 C 6.575960 8.989005 8.555630 12.916953 9.552395 30 C 5.869611 8.217470 7.963355 12.727853 9.094803 31 C 4.530678 6.859883 6.611985 11.483287 7.765743 32 H 6.776140 7.968707 7.066485 8.861359 7.144895 33 H 5.741021 7.650189 7.229983 11.269603 8.082839 34 H 2.448343 4.198294 3.183724 7.098950 3.787549 35 H 2.120209 4.266229 4.331739 9.798990 5.703150 36 H 3.489827 1.079255 2.204847 6.597076 2.932510 37 H 4.820751 2.742254 2.723916 4.581855 2.158093 38 H 6.859429 5.066795 4.644552 2.672307 3.401579 39 H 6.183857 5.870740 4.631892 2.673250 3.401377 40 H 3.783046 4.021866 2.686344 4.590881 2.147741 41 H 4.900822 7.148298 6.294742 9.783847 6.925976 42 H 7.639241 10.054344 9.631260 13.935251 10.622334 43 H 6.509886 8.772629 8.658963 13.615396 9.865339 44 H 3.390303 5.162795 5.012886 9.863138 6.125558 45 H 2.567148 3.953467 3.546064 8.109709 4.479539 46 H 2.769500 4.793358 4.199277 8.596967 5.102643 47 H 2.685391 4.465239 4.391499 9.444906 5.586483 48 H 3.436861 5.699083 5.407478 10.257716 6.537373 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405778 1.398120 0.000000 24 C 2.783727 2.421325 1.397281 0.000000 25 C 2.409819 2.784222 2.406126 1.384515 0.000000 26 C 8.034655 9.074391 9.030407 7.929581 6.722141 27 C 8.706970 9.614803 9.372746 8.158642 7.075309 28 C 10.087092 10.996396 10.732093 9.497176 8.436713 29 C 10.841996 11.850264 11.712332 10.532887 9.391918 30 C 10.318040 11.425078 11.449081 10.364540 9.136075 31 C 8.964150 10.093816 10.177016 9.143539 7.884571 32 H 7.911844 8.349765 8.073653 7.316361 6.821117 33 H 9.087987 10.044879 10.102563 9.209265 8.161302 34 H 5.111392 6.001148 5.843999 4.730789 3.544332 35 H 6.797352 8.065866 8.394494 7.543119 6.170669 36 H 2.929046 4.246110 5.260309 5.270832 4.274913 37 H 1.083932 2.131887 3.383562 3.867446 3.396595 38 H 2.145152 1.083661 2.154605 3.402741 3.867858 39 H 3.867487 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867026 3.388489 2.140876 1.082823 41 H 8.269419 9.063010 8.689324 7.422358 6.439913 42 H 11.918809 12.916394 12.750181 11.550366 10.430776 43 H 11.041146 12.200277 12.307974 11.270217 10.009282 44 H 7.080239 8.232712 8.543615 7.774432 6.545417 45 H 5.411060 6.505218 6.800766 6.088077 4.905602 46 H 6.455802 7.444967 7.324990 6.171502 4.940214 47 H 6.781055 7.939166 8.094463 7.132449 5.818943 48 H 7.837425 8.942231 8.944799 7.837581 6.554577 26 27 28 29 30 26 C 0.000000 27 C 1.392494 0.000000 28 C 2.402477 1.383717 0.000000 29 C 2.822691 2.427042 1.382994 0.000000 30 C 2.441663 2.784421 2.377727 1.389073 0.000000 31 C 1.392679 2.374771 2.713856 2.389295 1.382111 32 H 5.634967 5.624262 6.445967 7.207773 7.217094 33 H 3.157226 3.669849 4.074627 4.071868 3.605485 34 H 3.200746 3.616816 4.999348 5.880457 5.636594 35 H 2.761571 4.036354 4.988124 5.044749 4.092806 36 H 7.308956 8.320430 9.602267 10.029074 9.213608 37 H 8.333590 9.146239 10.511958 11.152826 10.504762 38 H 10.049831 10.635912 12.019205 12.842998 12.371346 39 H 8.154048 8.199339 9.485616 10.614035 10.586963 40 H 5.908001 6.144669 7.484179 8.489206 8.325806 41 H 2.145499 1.081274 2.144129 3.400244 3.865574 42 H 3.905535 3.401203 2.143697 1.083108 2.163309 43 H 3.407119 3.867154 3.375856 2.163656 1.083346 44 H 2.736733 3.983713 4.915492 4.970151 4.035699 45 H 3.460784 4.488893 5.708139 6.128154 5.421880 46 H 3.319656 3.649477 4.729375 5.435554 5.219382 47 H 4.008628 4.724911 5.635374 5.959173 5.407608 48 H 2.672426 3.194766 3.928534 4.238814 3.853458 31 32 33 34 35 31 C 0.000000 32 H 6.478597 0.000000 33 H 3.111051 4.160717 0.000000 34 H 4.435241 5.004062 4.964468 0.000000 35 H 2.826508 7.126594 4.787616 3.488938 0.000000 36 H 7.858789 8.778039 8.578516 5.238623 5.210593 37 H 9.129175 8.372902 9.263944 5.639355 6.806699 38 H 11.024759 9.102152 10.881107 7.023429 8.932370 39 H 9.441519 7.363675 9.483355 5.015580 8.081991 40 H 7.132677 6.461525 7.580431 2.761005 5.632114 41 H 3.363316 5.285616 4.228199 3.181217 4.520387 42 H 3.383822 7.987904 4.836255 6.933093 6.051108 43 H 2.132349 8.003742 4.109360 6.554702 4.561185 44 H 2.796567 5.157868 2.684893 3.642889 2.565374 45 H 4.097471 4.597686 3.787412 2.557311 3.027417 46 H 4.243278 7.408128 6.250108 2.659269 3.059985 47 H 4.430727 8.591771 6.841233 3.889482 2.515440 48 H 3.071854 7.889217 5.747795 3.759669 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.316700 0.000000 38 H 4.708797 2.456547 0.000000 39 H 6.282392 4.951175 4.297159 0.000000 40 H 4.743969 4.291757 4.950671 2.470781 0.000000 41 H 8.224250 8.819986 10.106447 7.360381 5.463327 42 H 11.090387 12.235117 13.914288 11.590613 9.507867 43 H 9.719748 11.143941 13.114617 11.545587 9.241528 44 H 6.058487 7.090769 9.037157 8.288945 6.108205 45 H 4.861970 5.513591 7.321516 6.658073 4.597953 46 H 5.801114 6.886471 8.469238 6.398489 4.061005 47 H 5.352376 6.962279 8.867698 7.551921 5.161467 48 H 6.692298 8.111160 9.929730 8.105247 5.719302 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524904 0.000000 44 H 4.474238 5.969133 4.509674 0.000000 45 H 4.571737 7.185851 6.067309 1.770538 0.000000 46 H 3.490871 6.389632 6.052962 4.763492 4.409066 47 H 4.893816 6.872689 5.986160 4.913108 4.827660 48 H 3.557327 5.134202 4.548526 4.419572 4.743743 46 47 48 46 H 0.000000 47 H 1.773398 0.000000 48 H 1.772173 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301516 0.0724441 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4736636011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000018 -0.000067 0.000079 Rot= 1.000000 0.000003 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 5 cycles NFock= 5 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 -0.000000123 0.000000607 -0.000000092 2 9 0.000001061 0.000000518 0.000000106 3 9 0.000000522 0.000000432 -0.000000497 4 8 0.000000543 -0.000000893 0.000000700 5 7 -0.000000054 0.000002205 -0.000001639 6 7 0.000000575 0.000001682 0.000002418 7 7 -0.000000341 0.000001381 0.000001385 8 7 -0.000000626 0.000000294 0.000000113 9 7 -0.000001431 -0.000001019 -0.000001860 10 6 0.000001654 -0.000003866 -0.000000529 11 6 0.000000756 -0.000001906 0.000001069 12 6 -0.000000102 -0.000002865 -0.000000031 13 6 -0.000000465 0.000003265 -0.000000505 14 6 -0.000000027 -0.000000747 0.000000867 15 6 0.000000106 0.000001410 0.000000419 16 6 0.000000303 0.000000185 0.000000204 17 6 -0.000001233 0.000000345 -0.000000588 18 6 0.000000676 -0.000000123 -0.000001501 19 6 0.000001170 -0.000002495 0.000000967 20 6 -0.000000112 -0.000000682 0.000000776 21 6 -0.000000331 -0.000000450 -0.000001127 22 6 0.000000581 -0.000001249 -0.000001051 23 6 -0.000001516 -0.000000475 -0.000000676 24 6 -0.000000919 -0.000000613 -0.000000948 25 6 0.000000176 -0.000001169 -0.000000507 26 6 -0.000000520 0.000000317 0.000000687 27 6 0.000001084 0.000000188 -0.000000637 28 6 -0.000001117 0.000000620 0.000002104 29 6 0.000000371 0.000001181 -0.000000656 30 6 0.000000906 0.000000769 0.000000126 31 6 -0.000000825 0.000001208 0.000001753 32 1 0.000000782 -0.000000227 0.000000292 33 1 0.000000685 0.000000379 0.000000504 34 1 0.000000218 -0.000000312 -0.000000108 35 1 -0.000000607 0.000000896 -0.000000030 36 1 0.000000232 -0.000000241 -0.000000093 37 1 -0.000000206 -0.000000446 -0.000000152 38 1 -0.000000226 -0.000001121 -0.000000240 39 1 -0.000000369 -0.000001173 -0.000000666 40 1 -0.000000492 -0.000000378 -0.000000567 41 1 -0.000000169 0.000000457 -0.000000249 42 1 -0.000000042 0.000001049 0.000000609 43 1 0.000000177 0.000001187 0.000000503 44 1 0.000000248 0.000000686 -0.000000116 45 1 0.000000483 -0.000000026 0.000000553 46 1 -0.000000607 0.000000320 -0.000000506 47 1 -0.000000629 0.000000377 -0.000000314 48 1 -0.000000221 0.000000518 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003866 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001533 RMS 0.000000410 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 3.27D-10 DEPred=-2.12D-10 R=-1.54D+00 Trust test=-1.54D+00 RLast= 4.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00278 0.00318 0.00396 0.00448 0.00797 Eigenvalues --- 0.00994 0.01114 0.01225 0.01542 0.01648 Eigenvalues --- 0.01815 0.01890 0.02054 0.02114 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02222 0.02231 Eigenvalues --- 0.02237 0.02238 0.02258 0.02264 0.02274 Eigenvalues --- 0.02291 0.02298 0.02316 0.02334 0.02424 Eigenvalues --- 0.02473 0.02512 0.02686 0.03294 0.04378 Eigenvalues --- 0.04735 0.05031 0.05172 0.05484 0.05526 Eigenvalues --- 0.05613 0.06002 0.06673 0.06894 0.07283 Eigenvalues --- 0.08167 0.08501 0.08559 0.09542 0.12712 Eigenvalues --- 0.15115 0.15495 0.15810 0.15965 0.15991 Eigenvalues --- 0.16001 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16034 0.16112 0.16292 0.17356 0.17561 Eigenvalues --- 0.18932 0.19323 0.20785 0.21822 0.22034 Eigenvalues --- 0.22561 0.23037 0.23329 0.23459 0.23839 Eigenvalues --- 0.24122 0.24531 0.24812 0.24990 0.25002 Eigenvalues --- 0.25092 0.25348 0.25785 0.25957 0.26487 Eigenvalues --- 0.28192 0.29313 0.29624 0.30318 0.31559 Eigenvalues --- 0.32898 0.33575 0.34034 0.34595 0.34693 Eigenvalues --- 0.34760 0.34940 0.35031 0.35327 0.35514 Eigenvalues --- 0.35542 0.35570 0.35598 0.35611 0.35749 Eigenvalues --- 0.35860 0.35943 0.36096 0.36279 0.36488 Eigenvalues --- 0.38684 0.40448 0.40930 0.42523 0.42817 Eigenvalues --- 0.43249 0.43694 0.46065 0.46134 0.46647 Eigenvalues --- 0.47137 0.47286 0.47632 0.47790 0.48390 Eigenvalues --- 0.48504 0.48938 0.50226 0.51779 0.52167 Eigenvalues --- 0.52875 0.53477 0.54071 0.55953 0.59953 Eigenvalues --- 0.64555 0.67174 1.30987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.76423320D-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=T Rises=F RFO-DIIS coefs: 0.36741 0.63259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54281 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65793 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 -0.00000 -0.00000 2.45731 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93247 -0.00000 -0.00000 -0.00000 -0.00001 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88272 R23 2.90099 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84758 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04833 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61485 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 -0.00000 -0.00000 1.56223 A2 1.86450 0.00000 0.00001 0.00000 0.00001 1.86451 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 -0.00000 -0.00001 2.11179 A5 2.26132 0.00000 0.00001 0.00000 0.00001 2.26132 A6 1.79111 0.00000 0.00000 -0.00000 0.00000 1.79111 A7 1.78787 0.00000 -0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 -0.00000 0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96765 0.00000 -0.00000 0.00000 -0.00000 1.96765 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 -0.00001 0.00000 -0.00001 1.85610 A18 1.92622 -0.00000 -0.00000 -0.00000 -0.00000 1.92622 A19 1.91599 0.00000 0.00000 0.00000 0.00001 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 -0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 -0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 -0.00000 -0.00000 1.91231 A25 1.91372 -0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93295 -0.00000 -0.00001 -0.00000 -0.00001 1.93294 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90820 0.00000 0.00000 -0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 -0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93343 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 -0.00000 -0.00000 1.89518 A38 1.88833 -0.00000 -0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14092 0.00000 0.00001 -0.00000 0.00001 2.14093 A41 2.15872 -0.00000 -0.00001 -0.00000 -0.00001 2.15871 A42 1.92825 0.00000 -0.00000 0.00000 -0.00000 1.92825 A43 2.10983 0.00000 0.00001 0.00000 0.00001 2.10983 A44 2.24489 -0.00000 -0.00000 -0.00000 -0.00001 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 -0.00000 0.00000 0.00000 2.20663 A48 2.11269 0.00000 0.00000 -0.00000 0.00000 2.11269 A49 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10769 -0.00000 -0.00000 -0.00000 -0.00000 2.10769 A52 2.09779 0.00000 -0.00000 0.00000 -0.00000 2.09779 A53 2.07757 0.00000 0.00000 -0.00000 0.00000 2.07757 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 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0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000588 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-3.055184D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977011 7.926762 6.671595 2 9 0 -1.995460 10.816303 2.821827 3 9 0 2.361779 9.384832 -0.060053 4 8 0 1.085297 8.420423 4.463546 5 7 0 1.126592 11.194105 5.091339 6 7 0 2.136275 10.915664 5.946876 7 7 0 2.712298 12.610450 4.572611 8 7 0 -0.491015 7.381820 6.489712 9 7 0 3.766933 4.254430 11.993182 10 6 0 3.059205 11.788192 5.596738 11 6 0 1.491609 12.203758 4.282797 12 6 0 -0.102502 10.427925 5.113351 13 6 0 -0.055452 9.191593 4.176691 14 6 0 -1.349967 8.337168 4.372015 15 6 0 -1.364809 7.114930 3.443278 16 6 0 -1.476352 7.878738 5.801884 17 6 0 -2.193034 7.230515 8.033383 18 6 0 -0.873617 7.014392 7.765435 19 6 0 2.984404 4.723169 11.281004 20 6 0 0.121734 6.432063 8.682928 21 6 0 -0.114331 6.373237 10.060593 22 6 0 0.817860 5.811664 10.914941 23 6 0 2.013767 5.303434 10.398952 24 6 0 2.264830 5.364349 9.025761 25 6 0 1.323517 5.925092 8.179372 26 6 0 0.066500 9.650686 2.727067 27 6 0 1.175792 9.299301 1.962185 28 6 0 1.278322 9.739980 0.654531 29 6 0 0.313163 10.529160 0.055918 30 6 0 -0.798739 10.887131 0.807619 31 6 0 -0.898466 10.445641 2.113519 32 1 0 4.014137 11.838644 6.100794 33 1 0 0.844425 12.606714 3.517277 34 1 0 0.922083 7.982228 5.321100 35 1 0 -2.207820 8.970848 4.138293 36 1 0 -2.743227 7.005206 8.934113 37 1 0 -1.027569 6.784297 10.475244 38 1 0 0.628387 5.772062 11.981175 39 1 0 3.192628 4.970596 8.627387 40 1 0 1.512963 5.967301 7.114086 41 1 0 1.952787 8.684011 2.394448 42 1 0 0.432514 10.852805 -0.970791 43 1 0 -1.588965 11.502890 0.395280 44 1 0 -0.928839 11.082229 4.836482 45 1 0 -0.243726 10.104454 6.143918 46 1 0 -0.480501 6.499497 3.616461 47 1 0 -2.253842 6.508285 3.627322 48 1 0 -1.373919 7.424032 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912596 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649896 4.233975 4.798170 0.000000 5 N 5.478348 3.878225 5.597856 2.844141 0.000000 6 N 5.966946 5.181412 6.203023 3.087239 1.352380 7 N 7.662304 5.333591 5.655887 4.496149 2.188510 8 N 2.551514 5.245227 7.419563 2.769261 4.370997 9 N 9.342703 12.664008 13.174823 9.013440 10.137353 10 C 7.245817 5.847593 6.185615 4.064764 2.084073 11 C 6.630808 4.027297 5.250132 3.809381 1.344015 12 C 4.116642 2.997534 5.824503 2.421401 1.448513 13 C 4.044732 2.870361 4.881634 1.406520 2.498772 14 C 2.846713 2.994304 5.875192 2.438405 3.848748 15 C 3.698689 3.805796 5.595823 2.957749 5.055972 16 C 1.735132 4.216575 7.166720 2.940513 4.274558 17 C 1.718676 6.329078 9.533683 4.990699 5.948578 18 C 2.540310 6.336585 8.793465 4.088611 5.349918 19 C 8.188292 11.553484 12.277554 7.984612 9.145295 20 C 3.985199 7.619487 9.496124 4.762900 6.048660 21 C 4.700392 8.699380 10.845658 6.079228 7.033786 22 C 6.072946 9.922685 11.644815 6.964025 7.936014 23 C 6.758913 10.192077 11.232529 6.768066 7.978586 24 C 6.291658 9.293152 9.936081 5.616466 7.124698 25 C 4.977411 7.977646 8.996439 4.482275 6.110419 26 C 5.272019 2.370511 3.620362 2.359418 3.015911 27 C 6.427144 3.618994 2.345918 2.652814 3.658456 28 C 7.589511 4.071031 1.345600 4.035726 4.671484 29 C 7.833575 3.614200 2.349418 4.946731 5.143858 30 C 6.920612 2.343969 3.605362 4.795836 4.706526 31 C 5.607242 1.357382 4.059424 3.682316 3.678107 32 H 8.031487 6.921853 6.834289 4.789876 3.126075 33 H 6.815794 3.428436 5.047789 4.298659 2.133718 34 H 4.126723 4.773929 5.744287 0.976756 3.226572 35 H 2.845943 2.276814 6.219222 3.354606 4.119401 36 H 2.454162 7.241799 10.612198 6.053628 6.876721 37 H 4.424172 8.704521 11.368507 6.578878 7.285139 38 H 6.770027 10.780658 12.690466 7.983566 8.781605 39 H 7.115370 9.736174 9.779950 5.803424 7.450114 40 H 4.918858 7.365143 7.991763 3.636766 5.617852 41 H 6.570413 4.507546 2.585150 2.259023 3.775764 42 H 8.865250 4.503370 2.589682 5.989543 6.111272 43 H 7.355780 2.554363 4.505760 5.762298 5.433468 44 H 4.185645 2.295045 6.138842 3.358726 2.074190 45 H 3.534351 3.822511 6.767258 2.725053 2.042800 46 H 4.195652 4.643421 5.469960 2.619014 5.176616 47 H 3.435499 4.390285 6.570785 3.937689 5.960502 48 H 4.593117 3.474836 4.882231 3.363344 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436821 6.424567 0.000000 9 N 9.142697 11.224981 7.628819 0.000000 10 C 1.317460 1.358414 5.728663 9.908226 0.000000 11 C 2.200894 1.318890 5.661480 11.305704 2.087221 12 C 2.438191 3.602626 3.365126 10.020811 3.475684 13 C 3.302974 4.416534 2.969017 10.004186 4.296504 14 C 4.613319 5.899422 2.476919 10.046572 5.731519 15 C 5.742053 6.935340 3.180489 10.373915 6.785917 16 C 4.721759 6.437779 1.300355 8.885934 5.991426 17 C 6.056133 8.061199 2.302756 7.749729 7.368560 18 C 5.252288 7.373518 1.381613 6.857546 6.554349 19 C 8.217009 10.357884 6.488716 1.157267 9.068132 20 C 5.625570 7.859910 2.467326 5.383990 6.844079 21 C 6.528517 8.775568 3.729654 4.825812 7.701887 22 C 7.243667 9.488811 4.874545 3.504942 8.308177 23 C 7.164713 9.371589 5.086823 2.591442 8.136724 24 C 6.349265 8.516851 4.253988 3.506255 7.324957 25 C 5.527244 7.722140 2.875679 4.827685 6.637662 26 C 4.031291 4.377954 4.429004 11.343442 4.664786 27 C 4.406009 4.487636 5.191674 11.523265 4.790803 28 C 5.488827 5.064310 6.537646 12.839371 5.638451 29 C 6.178713 5.521606 7.207368 13.921172 6.310831 30 C 5.918368 5.428847 6.683419 13.782413 6.215409 31 C 4.911741 4.875567 5.357619 12.558057 5.440443 32 H 2.098082 2.150770 6.349089 9.607375 1.080977 33 H 3.229779 2.145388 6.157782 12.253271 3.146329 34 H 3.235878 5.018520 1.929505 8.155142 4.373629 35 H 5.091605 6.135380 3.316867 10.938079 6.148662 36 H 6.929994 8.955681 3.345055 7.701095 8.226983 37 H 6.898132 9.097897 4.065635 5.629530 8.095709 38 H 8.071129 10.295292 5.830999 3.486233 9.102951 39 H 6.606425 8.662523 4.894168 3.488739 7.462054 40 H 5.122225 7.213108 2.531133 5.640912 6.210956 41 H 4.199249 4.553919 4.943588 10.726044 4.595081 42 H 7.124666 6.246282 8.280082 14.923857 7.134907 43 H 6.711368 6.097348 7.438469 14.687994 6.981551 44 H 3.264298 3.957646 4.076505 10.949314 4.120785 45 H 2.522160 4.181758 2.755624 9.193588 3.747497 46 H 5.637453 6.960742 3.005691 9.656629 6.664931 47 H 6.639160 7.924174 3.473313 10.550698 7.744965 48 H 6.092304 6.952004 4.187294 11.338684 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526775 0.000000 13 C 3.387889 1.551793 0.000000 14 C 4.799274 2.544998 1.563318 0.000000 15 C 5.895769 3.918993 2.562195 1.535135 0.000000 16 C 5.460972 2.976558 2.526618 1.506870 2.481707 17 C 7.237171 4.808362 4.825884 3.916767 4.665660 18 C 6.682258 4.390942 4.276527 3.673138 4.351140 19 C 10.351934 8.950596 8.926298 8.920867 9.277183 20 C 7.385809 5.362749 5.287019 4.937540 5.489085 21 C 8.364026 6.396549 6.524331 6.143593 6.775150 22 C 9.235699 7.470969 7.588848 7.340812 7.892294 23 C 9.235500 7.660064 7.623383 7.539377 7.942147 24 C 8.358893 6.822831 6.598863 6.600133 6.884979 25 C 7.391427 5.631121 5.347246 5.240380 5.574352 26 C 3.312010 2.515356 1.525467 2.537236 2.998611 27 C 3.731065 3.582970 2.536060 3.621110 3.663300 28 C 4.390900 4.718159 3.805955 4.763976 4.653400 29 C 4.696756 5.075495 4.348072 5.118547 5.093796 30 C 4.365325 4.385766 3.844213 4.417135 4.636447 31 C 3.675487 3.103686 2.557340 3.122550 3.616541 32 H 3.130745 4.462274 5.222125 6.634954 7.636028 33 H 1.080389 2.862035 3.592722 4.875957 5.919956 34 H 4.384489 2.659769 1.930754 2.487760 3.083552 35 H 4.915116 2.739740 2.163999 1.091829 2.153636 36 H 8.160486 5.769459 5.885363 4.952579 5.662275 37 H 8.605999 6.548410 6.812625 6.305930 7.047809 38 H 10.068609 8.329361 8.548146 8.270004 8.869713 39 H 8.607413 7.279339 6.940860 7.076522 7.227959 40 H 6.849091 5.148770 4.635113 4.618613 4.803484 41 H 4.020842 3.828562 2.732591 3.865133 3.816870 42 H 5.526929 6.122381 5.430866 6.168569 6.056904 43 H 5.009386 5.062146 4.689651 5.088550 5.347404 44 H 2.724512 1.089772 2.184636 2.815749 4.227358 45 H 3.298823 1.089333 2.176866 2.736186 4.181811 46 H 6.072216 4.220914 2.782428 2.168840 1.091215 47 H 6.848099 4.711701 3.512103 2.171720 1.091911 48 H 5.883376 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533296 1.473643 4.226724 0.000000 21 C 4.717863 3.027459 2.501068 3.716758 1.398980 22 C 5.973236 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196800 4.266119 1.434176 2.792549 24 C 5.541839 4.933553 3.763099 2.452553 2.418762 25 C 4.160342 3.753874 2.487029 3.717968 1.398167 26 C 3.869715 6.254576 5.763594 10.293902 6.770146 27 C 4.878028 7.244882 6.564951 10.538142 7.382444 28 C 6.127617 8.532010 7.913572 11.874385 8.759861 29 C 6.575958 8.988995 8.555623 12.916950 9.552390 30 C 5.869606 8.217455 7.963348 12.727859 9.094801 31 C 4.530671 6.859864 6.611977 11.483298 7.765742 32 H 6.776109 7.968608 7.066439 8.861428 7.144881 33 H 5.741009 7.650156 7.229977 11.269660 8.082855 34 H 2.448336 4.198274 3.183711 7.098950 3.787540 35 H 2.120209 4.266229 4.331741 9.798994 5.703154 36 H 3.489827 1.079255 2.204844 6.597071 2.932506 37 H 4.820736 2.742281 2.723915 4.581858 2.158092 38 H 6.859420 5.066810 4.644552 2.672308 3.401577 39 H 6.183860 5.870727 4.631891 2.673249 3.401376 40 H 3.783050 4.021845 2.686339 4.590883 2.147741 41 H 4.900824 7.148292 6.294735 9.783833 6.925967 42 H 7.639239 10.054334 9.631253 13.935245 10.622327 43 H 6.509880 8.772611 8.658956 13.615407 9.865338 44 H 3.390299 5.162758 5.012895 9.863213 6.125593 45 H 2.567132 3.953404 3.546063 8.109790 4.479574 46 H 2.769495 4.793366 4.199243 8.596867 5.102581 47 H 2.685397 4.465276 4.391486 9.444825 5.586442 48 H 3.436861 5.699100 5.407458 10.257638 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034611 9.074355 9.030408 7.929621 6.722185 27 C 8.706921 9.614758 9.372736 8.158673 7.075346 28 C 10.087043 10.996350 10.732081 9.497202 8.436743 29 C 10.841954 11.850226 11.712327 10.532918 9.391952 30 C 10.318003 11.425048 11.449084 10.364576 9.136112 31 C 8.964113 10.093787 10.177022 9.143580 7.884614 32 H 7.911695 8.349652 8.073698 7.316557 6.821291 33 H 9.087927 10.044841 10.102608 9.209386 8.161416 34 H 5.111340 6.001106 5.843996 4.730833 3.544386 35 H 6.797346 8.065863 8.394496 7.543128 6.170680 36 H 2.929067 4.246123 5.260301 5.270811 4.274890 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269367 9.062960 8.689310 7.422388 6.439950 42 H 11.918766 12.916355 12.750174 11.550393 10.430806 43 H 11.041112 12.200251 12.307981 11.270254 10.009319 44 H 7.080209 8.232708 8.543680 7.774557 6.545539 45 H 5.411013 6.505203 6.800836 6.088224 4.905750 46 H 6.455761 7.444909 7.324897 6.171380 4.940099 47 H 6.781056 7.939145 8.094389 7.132330 5.818829 48 H 7.837399 8.942190 8.944729 7.837489 6.554495 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634982 5.624281 6.445995 7.207806 7.217122 33 H 3.157166 3.669754 4.074524 4.071790 3.605440 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036354 4.988121 5.044747 4.092803 36 H 7.308937 8.320418 9.602256 10.029064 9.213593 37 H 8.333513 9.146159 10.511879 11.152754 10.504694 38 H 10.049774 10.635846 12.019137 12.842939 12.371296 39 H 8.154122 8.199404 9.485675 10.614096 10.587029 40 H 5.908089 6.144753 7.484251 8.489276 8.325876 41 H 2.145500 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983702 4.915476 4.970135 4.035682 45 H 3.460783 4.488897 5.708138 6.128152 5.421874 46 H 3.319672 3.649498 4.729399 5.435582 5.219406 47 H 4.008632 4.724917 5.635381 5.959184 5.407619 48 H 2.672431 3.194766 3.928538 4.238830 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478617 0.000000 33 H 3.111020 4.160716 0.000000 34 H 4.435242 5.004064 4.964441 0.000000 35 H 2.826505 7.126598 4.787628 3.488938 0.000000 36 H 7.858769 8.777915 8.578476 5.238600 5.210595 37 H 9.129105 8.372636 9.263811 5.639271 6.806684 38 H 11.024711 9.101955 10.881024 7.023367 8.932363 39 H 9.441591 7.364009 9.483542 5.015660 8.082006 40 H 7.132754 6.461833 7.580618 2.761135 5.632128 41 H 3.363317 5.285629 4.228098 3.181217 4.520389 42 H 3.383823 7.987942 4.836179 6.933093 6.051104 43 H 2.132349 8.003772 4.109341 6.554703 4.561180 44 H 2.796551 5.157873 2.684925 3.642907 2.565383 45 H 4.097464 4.597680 3.787429 2.557339 3.027418 46 H 4.243298 7.408114 6.250069 2.659234 3.059987 47 H 4.430735 8.591760 6.841213 3.889459 2.515438 48 H 3.071874 7.889213 5.747762 3.759638 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316758 0.000000 38 H 4.708823 2.456550 0.000000 39 H 6.282364 4.951177 4.297159 0.000000 40 H 4.743934 4.291757 4.950672 2.470785 0.000000 41 H 8.224242 8.819904 10.106375 7.360448 5.463418 42 H 11.090378 12.235045 13.914228 11.590670 9.507931 43 H 9.719731 11.143876 13.114572 11.545653 9.241594 44 H 6.058441 7.090670 9.037116 8.289120 6.108385 45 H 4.861896 5.513460 7.321459 6.658276 4.598175 46 H 5.801129 6.886458 8.469193 6.398343 4.060851 47 H 5.352426 6.962325 8.867702 7.551767 5.161299 48 H 6.692324 8.111158 9.929700 8.105135 5.719193 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474232 5.969115 4.509656 0.000000 45 H 4.571746 7.185849 6.067301 1.770541 0.000000 46 H 3.490889 6.389661 6.052986 4.763496 4.409061 47 H 4.893821 6.872700 5.986170 4.913112 4.827656 48 H 3.557319 5.134218 4.548551 4.419578 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4749882841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000004 0.000044 -0.000050 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2285 2086. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2708 2643. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000330 -0.000000090 2 9 0.000000303 0.000000793 0.000000453 3 9 -0.000000126 0.000000608 0.000000117 4 8 -0.000000114 0.000000063 0.000000035 5 7 0.000000397 -0.000000037 0.000000239 6 7 0.000000295 -0.000000174 0.000000437 7 7 0.000000481 -0.000000144 0.000000665 8 7 0.000000034 -0.000000134 0.000000052 9 7 -0.000000482 -0.000001632 -0.000000854 10 6 0.000000771 -0.000000687 0.000000469 11 6 0.000000678 -0.000000064 0.000000498 12 6 0.000000212 0.000000040 0.000000367 13 6 0.000000209 0.000000473 0.000000089 14 6 -0.000000098 0.000000356 0.000000041 15 6 -0.000000225 0.000000593 -0.000000196 16 6 -0.000000395 0.000000422 0.000000025 17 6 -0.000000170 -0.000000011 -0.000000101 18 6 -0.000000090 -0.000000098 -0.000000536 19 6 -0.000000432 -0.000001462 -0.000000676 20 6 -0.000000212 -0.000000551 -0.000000229 21 6 -0.000000171 -0.000000631 -0.000000337 22 6 -0.000000174 -0.000001024 -0.000000495 23 6 -0.000000445 -0.000001040 -0.000000600 24 6 -0.000000423 -0.000000909 -0.000000583 25 6 -0.000000374 -0.000000699 -0.000000489 26 6 0.000000109 0.000000413 0.000000184 27 6 -0.000000020 0.000000466 0.000000076 28 6 0.000000110 0.000000618 0.000000169 29 6 0.000000167 0.000000866 0.000000333 30 6 0.000000253 0.000000962 0.000000384 31 6 0.000000148 0.000000809 0.000000495 32 1 0.000000573 -0.000000693 0.000000412 33 1 0.000000629 0.000000203 0.000000668 34 1 -0.000000055 -0.000000098 -0.000000093 35 1 -0.000000028 0.000000652 0.000000133 36 1 -0.000000086 -0.000000112 -0.000000154 37 1 -0.000000143 -0.000000584 -0.000000277 38 1 -0.000000226 -0.000001155 -0.000000481 39 1 -0.000000472 -0.000000993 -0.000000672 40 1 -0.000000398 -0.000000429 -0.000000478 41 1 -0.000000080 0.000000247 -0.000000026 42 1 0.000000163 0.000001053 0.000000391 43 1 0.000000315 0.000001176 0.000000550 44 1 0.000000419 0.000000326 0.000000485 45 1 0.000000342 -0.000000060 0.000000273 46 1 -0.000000430 0.000000440 -0.000000324 47 1 -0.000000421 0.000000722 -0.000000244 48 1 -0.000000285 0.000000790 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001632 RMS 0.000000495 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 0.000000049 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 36 37 DE= -2.92D-10 DEPred=-3.06D-10 R= 9.56D-01 Trust test= 9.56D-01 RLast= 3.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00258 0.00304 0.00384 0.00421 0.00785 Eigenvalues --- 0.00991 0.01093 0.01267 0.01531 0.01643 Eigenvalues --- 0.01814 0.01889 0.02035 0.02115 0.02125 Eigenvalues --- 0.02176 0.02190 0.02213 0.02222 0.02230 Eigenvalues --- 0.02238 0.02238 0.02257 0.02264 0.02272 Eigenvalues --- 0.02295 0.02296 0.02313 0.02337 0.02425 Eigenvalues --- 0.02459 0.02511 0.02650 0.03281 0.04435 Eigenvalues --- 0.04707 0.04951 0.05156 0.05433 0.05529 Eigenvalues --- 0.05606 0.05998 0.06694 0.06906 0.07318 Eigenvalues --- 0.07359 0.08491 0.08557 0.09538 0.12723 Eigenvalues --- 0.14966 0.15641 0.15792 0.15982 0.15994 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16034 0.16098 0.16230 0.17348 0.17472 Eigenvalues --- 0.18865 0.19411 0.21090 0.22033 0.22142 Eigenvalues --- 0.22714 0.23056 0.23288 0.23451 0.23856 Eigenvalues --- 0.24147 0.24539 0.24808 0.24996 0.25006 Eigenvalues --- 0.25101 0.25694 0.25861 0.25917 0.26879 Eigenvalues --- 0.28043 0.29353 0.29573 0.30306 0.31287 Eigenvalues --- 0.32900 0.33635 0.34069 0.34579 0.34675 Eigenvalues --- 0.34761 0.34953 0.35010 0.35242 0.35507 Eigenvalues --- 0.35536 0.35567 0.35595 0.35605 0.35739 Eigenvalues --- 0.35847 0.35939 0.36078 0.36301 0.36467 Eigenvalues --- 0.38731 0.40611 0.40758 0.42509 0.42755 Eigenvalues --- 0.43185 0.43650 0.46044 0.46134 0.46640 Eigenvalues --- 0.47128 0.47289 0.47600 0.47822 0.48003 Eigenvalues --- 0.48505 0.48942 0.49740 0.51636 0.52157 Eigenvalues --- 0.52812 0.53170 0.53999 0.56074 0.59920 Eigenvalues --- 0.64686 0.67188 1.30989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.92601931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58276314D-03 Quartic linear search produced a step of 0.20618. Iteration 1 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45731 0.00000 -0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 -0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 -0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 -0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 -0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 0.00000 2.12449 A11 2.15184 0.00000 -0.00000 0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 0.00000 2.14570 A14 2.20821 0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96765 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 -0.00000 0.00000 0.00000 1.89860 A17 1.85610 0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 -0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 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0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.880603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977008 7.926768 6.671597 2 9 0 -1.995469 10.816294 2.821818 3 9 0 2.361784 9.384838 -0.060048 4 8 0 1.085300 8.420442 4.463554 5 7 0 1.126579 11.194116 5.091345 6 7 0 2.136242 10.915692 5.946911 7 7 0 2.712302 12.610443 4.572618 8 7 0 -0.491012 7.381823 6.489711 9 7 0 3.766932 4.254406 11.993168 10 6 0 3.059183 11.788208 5.596773 11 6 0 1.491619 12.203746 4.282786 12 6 0 -0.102516 10.427937 5.113348 13 6 0 -0.055454 9.191602 4.176692 14 6 0 -1.349964 8.337167 4.372015 15 6 0 -1.364793 7.114926 3.443282 16 6 0 -1.476349 7.878742 5.801885 17 6 0 -2.193029 7.230521 8.033385 18 6 0 -0.873612 7.014396 7.765434 19 6 0 2.984403 4.723150 11.280992 20 6 0 0.121738 6.432064 8.682926 21 6 0 -0.114309 6.373272 10.060595 22 6 0 0.817881 5.811692 10.914941 23 6 0 2.013767 5.303422 10.398944 24 6 0 2.264813 5.364304 9.025748 25 6 0 1.323501 5.925053 8.179361 26 6 0 0.066499 9.650690 2.727066 27 6 0 1.175794 9.299308 1.962189 28 6 0 1.278324 9.739983 0.654533 29 6 0 0.313162 10.529155 0.055915 30 6 0 -0.798744 10.887123 0.807612 31 6 0 -0.898471 10.445636 2.113514 32 1 0 4.014104 11.838669 6.100848 33 1 0 0.844454 12.606686 3.517241 34 1 0 0.922083 7.982243 5.321106 35 1 0 -2.207821 8.970841 4.138287 36 1 0 -2.743221 7.005209 8.934115 37 1 0 -1.027530 6.784364 10.475251 38 1 0 0.628423 5.772116 11.981178 39 1 0 3.192595 4.970520 8.627369 40 1 0 1.512932 5.967238 7.114071 41 1 0 1.952791 8.684024 2.394455 42 1 0 0.432513 10.852797 -0.970795 43 1 0 -1.588973 11.502875 0.395269 44 1 0 -0.928851 11.082239 4.836470 45 1 0 -0.243747 10.104469 6.143915 46 1 0 -0.480482 6.499499 3.616472 47 1 0 -2.253823 6.508277 3.627323 48 1 0 -1.373900 7.424024 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912594 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478338 3.878233 5.597862 2.844133 0.000000 6 N 5.966922 5.181421 6.203058 3.087248 1.352380 7 N 7.662295 5.333608 5.655880 4.496125 2.188510 8 N 2.551514 5.245229 7.419559 2.769260 4.370996 9 N 9.342702 12.664016 13.174816 9.013439 10.137366 10 C 7.245797 5.847607 6.185642 4.064757 2.084073 11 C 6.630806 4.027311 5.250108 3.809353 1.344015 12 C 4.116636 2.997533 5.824504 2.421399 1.448513 13 C 4.044729 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994304 5.875191 2.438406 3.848747 15 C 3.698695 3.805798 5.595820 2.957750 5.055970 16 C 1.735131 4.216574 7.166718 2.940513 4.274554 17 C 1.718676 6.329078 9.533680 4.990696 5.948570 18 C 2.540310 6.336587 8.793461 4.088608 5.349913 19 C 8.188291 11.553491 12.277548 7.984611 9.145307 20 C 3.985199 7.619490 9.496119 4.762898 6.048661 21 C 4.700393 8.699374 10.845643 6.079213 7.033760 22 C 6.072947 9.922682 11.644801 6.964013 7.935997 23 C 6.758912 10.192083 11.232523 6.768065 7.978595 24 C 6.291655 9.293167 9.936085 5.616479 7.124732 25 C 4.977407 7.977661 8.996444 4.482290 6.110453 26 C 5.272017 2.370511 3.620362 2.359419 3.015916 27 C 6.427142 3.618994 2.345918 2.652814 3.658461 28 C 7.589510 4.071031 1.345600 4.035727 4.671491 29 C 7.833574 3.614200 2.349418 4.946731 5.143867 30 C 6.920611 2.343969 3.605362 4.795837 4.706536 31 C 5.607240 1.357382 4.059424 3.682316 3.678115 32 H 8.031461 6.921868 6.834331 4.789875 3.126075 33 H 6.815802 3.428451 5.047731 4.298622 2.133718 34 H 4.126719 4.773929 5.744287 0.976756 3.226567 35 H 2.845944 2.276814 6.219221 3.354606 4.119405 36 H 2.454163 7.241801 10.612195 6.053624 6.876712 37 H 4.424175 8.704505 11.368484 6.578852 7.285090 38 H 6.770030 10.780650 12.690446 7.983547 8.781574 39 H 7.115366 9.736195 9.779962 5.803447 7.450169 40 H 4.918852 7.365166 7.991779 3.636801 5.617913 41 H 6.570411 4.507546 2.585150 2.259024 3.775765 42 H 8.865249 4.503370 2.589682 5.989544 6.111282 43 H 7.355779 2.554364 4.505760 5.762298 5.433478 44 H 4.185646 2.295044 6.138838 3.358725 2.074192 45 H 3.534338 3.822506 6.767260 2.725054 2.042799 46 H 4.195656 4.643423 5.469959 2.619015 5.176612 47 H 3.435509 4.390285 6.570780 3.937690 5.960501 48 H 4.593123 3.474839 4.882225 3.363342 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436815 6.424557 0.000000 9 N 9.142708 11.224979 7.628817 0.000000 10 C 1.317460 1.358414 5.728652 9.908227 0.000000 11 C 2.200894 1.318890 5.661475 11.305709 2.087221 12 C 2.438190 3.602627 3.365133 10.020830 3.475684 13 C 3.302982 4.416526 2.969018 10.004191 4.296505 14 C 4.613320 5.899417 2.476918 10.046569 5.731517 15 C 5.742058 6.935330 3.180481 10.373897 6.785916 16 C 4.721749 6.437770 1.300355 8.885932 5.991415 17 C 6.056109 8.061187 2.302756 7.749728 7.368537 18 C 5.252272 7.373506 1.381613 6.857546 6.554331 19 C 8.217017 10.357881 6.488715 1.157267 9.068130 20 C 5.625560 7.859899 2.467325 5.383989 6.844064 21 C 6.528473 8.775529 3.729650 4.825812 7.701837 22 C 7.243633 9.488777 4.874542 3.504942 8.308134 23 C 7.164717 9.371583 5.086822 2.591442 8.136718 24 C 6.349305 8.516874 4.253990 3.506254 7.324988 25 C 5.527283 7.722162 2.875682 4.827685 6.637691 26 C 4.031311 4.377953 4.429004 11.343444 4.664800 27 C 4.406037 4.487628 5.191672 11.523263 4.790822 28 C 5.488859 5.064309 6.537643 12.839368 5.638477 29 C 6.178742 5.521615 7.207366 13.921171 6.310859 30 C 5.918391 5.428862 6.683418 13.782416 6.215434 31 C 4.911758 4.875578 5.357619 12.558061 5.440461 32 H 2.098082 2.150770 6.349075 9.607371 1.080977 33 H 3.229779 2.145388 6.157779 12.253277 3.146329 34 H 3.235883 5.018501 1.929503 8.155142 4.373621 35 H 5.091606 6.135385 3.316867 10.938080 6.148664 36 H 6.929966 8.955670 3.345055 7.701091 8.226957 37 H 6.898057 9.097835 4.065628 5.629532 8.095630 38 H 8.071076 10.295242 5.830994 3.486234 9.102889 39 H 6.606497 8.662569 4.894172 3.488737 7.462116 40 H 5.122302 7.213158 2.531139 5.640912 6.211021 41 H 4.199278 4.553901 4.943584 10.726039 4.595096 42 H 7.124697 6.246294 8.280079 14.923855 7.134938 43 H 6.711389 6.097370 7.438469 14.687998 6.981577 44 H 3.264293 3.957653 4.076517 10.949338 4.120785 45 H 2.522150 4.181758 2.755634 9.193614 3.747491 46 H 5.637459 6.960726 3.005680 9.656605 6.664928 47 H 6.639162 7.924166 3.473306 10.550677 7.744963 48 H 6.092313 6.951997 4.187287 11.338665 6.995591 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387876 1.551793 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895757 3.918993 2.562195 1.535135 0.000000 16 C 5.460967 2.976558 2.526618 1.506870 2.481707 17 C 7.237168 4.808361 4.825883 3.916766 4.665660 18 C 6.682254 4.390947 4.276526 3.673136 4.351134 19 C 10.351938 8.950614 8.926302 8.920865 9.277166 20 C 7.385806 5.362759 5.287021 4.937538 5.489075 21 C 8.364001 6.396538 6.524320 6.143588 6.775145 22 C 9.235679 7.470965 7.588840 7.340807 7.892285 23 C 9.235502 7.660080 7.623387 7.539374 7.942131 24 C 8.358917 6.822866 6.598878 6.600133 6.884958 25 C 7.391451 5.631156 5.347263 5.240381 5.574331 26 C 3.311998 2.515357 1.525467 2.537235 2.998610 27 C 3.731042 3.582971 2.536060 3.621108 3.663297 28 C 4.390882 4.718160 3.805955 4.763975 4.653398 29 C 4.696749 5.075496 4.348072 5.118546 5.093795 30 C 4.365328 4.385766 3.844212 4.417135 4.636446 31 C 3.675489 3.103685 2.557339 3.122549 3.616541 32 H 3.130745 4.462273 5.222130 6.634953 7.636029 33 H 1.080389 2.862037 3.592702 4.875950 5.919938 34 H 4.384470 2.659772 1.930754 2.487759 3.083548 35 H 4.915121 2.739741 2.163999 1.091829 2.153636 36 H 8.160486 5.769459 5.885361 4.952579 5.662275 37 H 8.605954 6.548380 6.812603 6.305922 7.047809 38 H 10.068576 8.329348 8.548133 8.269998 8.869708 39 H 8.607455 7.279388 6.940884 7.076524 7.227933 40 H 6.849137 5.148826 4.635144 4.618616 4.803456 41 H 4.020811 3.828563 2.732591 3.865131 3.816866 42 H 5.526923 6.122381 5.430866 6.168568 6.056902 43 H 5.009396 5.062145 4.689651 5.088550 5.347405 44 H 2.724522 1.089771 2.184636 2.815755 4.227362 45 H 3.298828 1.089333 2.176865 2.736183 4.181809 46 H 6.072198 4.220914 2.782429 2.168840 1.091215 47 H 6.848091 4.711701 3.512103 2.171720 1.091911 48 H 5.883363 4.244957 2.833853 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501068 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753869 2.487028 3.717968 1.398167 26 C 3.869715 6.254575 5.763593 10.293904 6.770146 27 C 4.878026 7.244879 6.564948 10.538140 7.382441 28 C 6.127616 8.532007 7.913569 11.874382 8.759858 29 C 6.575957 8.988994 8.555621 12.916949 9.552388 30 C 5.869605 8.217455 7.963347 12.727861 9.094801 31 C 4.530670 6.859863 6.611976 11.483302 7.765743 32 H 6.776096 7.968578 7.066415 8.861421 7.144859 33 H 5.741008 7.650164 7.229979 11.269665 8.082857 34 H 2.448334 4.198270 3.183707 7.098950 3.787537 35 H 2.120210 4.266230 4.331742 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597067 2.932504 37 H 4.820731 2.742289 2.723914 4.581859 2.158092 38 H 6.859417 5.066814 4.644552 2.672308 3.401577 39 H 6.183862 5.870721 4.631890 2.673248 3.401376 40 H 3.783052 4.021837 2.686338 4.590884 2.147741 41 H 4.900823 7.148289 6.294730 9.783828 6.925962 42 H 7.639238 10.054333 9.631250 13.935243 10.622325 43 H 6.509879 8.772612 8.658956 13.615411 9.865339 44 H 3.390306 5.162766 5.012906 9.863237 6.125609 45 H 2.567129 3.953401 3.546069 8.109815 4.479589 46 H 2.769493 4.793363 4.199233 8.596844 5.102566 47 H 2.685397 4.465279 4.391481 9.444805 5.586432 48 H 3.436861 5.699101 5.407453 10.257620 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034600 9.074346 9.030409 7.929633 6.722198 27 C 8.706907 9.614746 9.372734 8.158682 7.075355 28 C 10.087030 10.996337 10.732077 9.497208 8.436751 29 C 10.841942 11.850216 11.712326 10.532926 9.391960 30 C 10.317993 11.425041 11.449086 10.364587 9.136123 31 C 8.964104 10.093781 10.177025 9.143592 7.884627 32 H 7.911634 8.349597 8.073687 7.316588 6.821320 33 H 9.087912 10.044830 10.102612 9.209406 8.161437 34 H 5.111325 6.001094 5.843996 4.730845 3.544402 35 H 6.797344 8.065862 8.394497 7.543132 6.170684 36 H 2.929074 4.246127 5.260298 5.270803 4.274882 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269352 9.062946 8.689305 7.422395 6.439959 42 H 11.918755 12.916345 12.750172 11.550400 10.430814 43 H 11.041104 12.200246 12.307984 11.270266 10.009330 44 H 7.080207 8.232712 8.543702 7.774595 6.545577 45 H 5.411004 6.505203 6.800859 6.088267 4.905794 46 H 6.455752 7.444896 7.324876 6.171351 4.940071 47 H 6.781057 7.939141 8.094371 7.132302 5.818801 48 H 7.837393 8.942181 8.944713 7.837468 6.554475 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635002 5.624309 6.446032 7.207844 7.217153 33 H 3.157135 3.669703 4.074473 4.071754 3.605424 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761570 4.036353 4.988119 5.044746 4.092802 36 H 7.308936 8.320416 9.602255 10.029063 9.213593 37 H 8.333492 9.146136 10.511857 11.152733 10.504675 38 H 10.049760 10.635828 12.019119 12.842924 12.371284 39 H 8.154142 8.199422 9.485690 10.614112 10.587047 40 H 5.908113 6.144774 7.484269 8.489294 8.325896 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983700 4.915472 4.970131 4.035677 45 H 3.460783 4.488899 5.708140 6.128152 5.421872 46 H 3.319673 3.649497 4.729399 5.435583 5.219408 47 H 4.008631 4.724913 5.635377 5.959181 5.407617 48 H 2.672429 3.194761 3.928533 4.238827 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478639 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004059 4.964416 0.000000 35 H 2.826504 7.126600 4.787635 3.488938 0.000000 36 H 7.858769 8.777880 8.578489 5.238596 5.210598 37 H 9.129086 8.372542 9.263782 5.639247 6.806679 38 H 11.024699 9.101877 10.881003 7.023350 8.932360 39 H 9.441611 7.364078 9.483575 5.015682 8.082012 40 H 7.132776 6.461902 7.580654 2.761172 5.632134 41 H 3.363317 5.285655 4.228042 3.181217 4.520388 42 H 3.383823 7.987983 4.836144 6.933093 6.051103 43 H 2.132349 8.003803 4.109340 6.554703 4.561179 44 H 2.796547 5.157872 2.684941 3.642912 2.565390 45 H 4.097462 4.597673 3.787438 2.557345 3.027415 46 H 4.243300 7.408114 6.250042 2.659228 3.059987 47 H 4.430734 8.591759 6.841201 3.889455 2.515437 48 H 3.071874 7.889221 5.747740 3.759633 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708831 2.456551 0.000000 39 H 6.282353 4.951177 4.297158 0.000000 40 H 4.743920 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819880 10.106355 7.360464 5.463441 42 H 11.090377 12.235025 13.914212 11.590685 9.507947 43 H 9.719732 11.143859 13.114562 11.545671 9.241613 44 H 6.058449 7.090650 9.037110 8.289170 6.108438 45 H 4.861893 5.513427 7.321448 6.658334 4.598239 46 H 5.801126 6.886455 8.469183 6.398309 4.060813 47 H 5.352429 6.962337 8.867704 7.551730 5.161258 48 H 6.692326 8.111156 9.929693 8.105110 5.719167 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969110 4.509652 0.000000 45 H 4.571749 7.185848 6.067298 1.770541 0.000000 46 H 3.490887 6.389662 6.052988 4.763500 4.409060 47 H 4.893817 6.872696 5.986169 4.913117 4.827653 48 H 3.557313 5.134215 4.548552 4.419582 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751099631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000005 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1363 732. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000245 0.000000314 0.000000087 2 9 0.000000281 0.000000834 0.000000479 3 9 -0.000000166 0.000000606 0.000000163 4 8 -0.000000028 0.000000070 -0.000000050 5 7 0.000000605 -0.000000133 0.000000209 6 7 0.000000334 -0.000000467 0.000000351 7 7 0.000000439 -0.000000376 0.000000573 8 7 -0.000000112 -0.000000145 0.000000061 9 7 -0.000000619 -0.000001563 -0.000000947 10 6 0.000000597 -0.000000413 0.000000332 11 6 0.000000686 0.000000267 0.000000836 12 6 0.000000364 0.000000219 0.000000351 13 6 0.000000133 0.000000074 0.000000247 14 6 -0.000000104 0.000000472 -0.000000109 15 6 -0.000000292 0.000000614 -0.000000157 16 6 -0.000000013 0.000000185 0.000000064 17 6 -0.000000107 0.000000021 -0.000000064 18 6 -0.000000126 -0.000000098 -0.000000628 19 6 -0.000000073 -0.000001629 -0.000000387 20 6 -0.000000281 -0.000000512 -0.000000180 21 6 -0.000000318 -0.000000731 -0.000000483 22 6 -0.000000516 -0.000000915 -0.000000415 23 6 -0.000000352 -0.000001089 -0.000000668 24 6 -0.000000324 -0.000000882 -0.000000783 25 6 -0.000000367 -0.000000486 -0.000000522 26 6 -0.000000009 0.000000539 0.000000310 27 6 0.000000170 0.000000370 0.000000018 28 6 0.000000201 0.000000636 -0.000000038 29 6 0.000000037 0.000000932 0.000000436 30 6 0.000000302 0.000000937 0.000000422 31 6 0.000000078 0.000000897 0.000000172 32 1 0.000000593 -0.000000743 0.000000428 33 1 0.000000590 0.000000228 0.000000686 34 1 -0.000000127 -0.000000062 -0.000000120 35 1 0.000000006 0.000000688 0.000000166 36 1 -0.000000110 -0.000000035 -0.000000190 37 1 -0.000000087 -0.000000663 -0.000000256 38 1 -0.000000235 -0.000001183 -0.000000387 39 1 -0.000000421 -0.000000981 -0.000000673 40 1 -0.000000356 -0.000000444 -0.000000426 41 1 -0.000000056 0.000000208 0.000000011 42 1 0.000000176 0.000001045 0.000000406 43 1 0.000000363 0.000001140 0.000000587 44 1 0.000000326 0.000000321 0.000000444 45 1 0.000000275 -0.000000043 0.000000346 46 1 -0.000000392 0.000000441 -0.000000314 47 1 -0.000000422 0.000000725 -0.000000234 48 1 -0.000000298 0.000000812 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001629 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000090 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 36 38 DE= -3.91D-11 DEPred=-3.88D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00257 0.00303 0.00414 0.00530 0.00802 Eigenvalues --- 0.01004 0.01101 0.01313 0.01507 0.01652 Eigenvalues --- 0.01816 0.01896 0.02059 0.02118 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02222 0.02231 Eigenvalues --- 0.02238 0.02242 0.02261 0.02265 0.02273 Eigenvalues --- 0.02292 0.02297 0.02311 0.02344 0.02437 Eigenvalues --- 0.02478 0.02517 0.02649 0.03287 0.04434 Eigenvalues --- 0.04744 0.05006 0.05179 0.05457 0.05536 Eigenvalues --- 0.05612 0.05991 0.06696 0.06922 0.07393 Eigenvalues --- 0.08206 0.08503 0.08682 0.09567 0.12752 Eigenvalues --- 0.15276 0.15754 0.15852 0.15987 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16033 0.16134 0.16296 0.17413 0.17727 Eigenvalues --- 0.18858 0.19426 0.21104 0.22033 0.22261 Eigenvalues --- 0.22854 0.23066 0.23349 0.23507 0.23899 Eigenvalues --- 0.24144 0.24540 0.24833 0.24992 0.25007 Eigenvalues --- 0.25135 0.25691 0.25833 0.25978 0.26810 Eigenvalues --- 0.28170 0.29433 0.29649 0.30358 0.31466 Eigenvalues --- 0.32931 0.33673 0.34198 0.34601 0.34695 Eigenvalues --- 0.34808 0.34955 0.35074 0.35268 0.35514 Eigenvalues --- 0.35540 0.35568 0.35596 0.35614 0.35771 Eigenvalues --- 0.35855 0.35956 0.36092 0.36313 0.36593 Eigenvalues --- 0.38885 0.40600 0.40962 0.42517 0.42820 Eigenvalues --- 0.43285 0.43904 0.46113 0.46294 0.46622 Eigenvalues --- 0.47114 0.47291 0.47655 0.47796 0.48327 Eigenvalues --- 0.48572 0.49255 0.49928 0.51802 0.52355 Eigenvalues --- 0.52876 0.53473 0.54034 0.56100 0.60056 Eigenvalues --- 0.64906 0.67397 1.31295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.77105677D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57244327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93247 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 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2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.14012 -0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 -0.00000 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0.01442 D103 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.539348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977020 7.926738 6.671587 2 9 0 -1.995455 10.816315 2.821836 3 9 0 2.361767 9.384823 -0.060059 4 8 0 1.085294 8.420416 4.463542 5 7 0 1.126604 11.194097 5.091338 6 7 0 2.136288 10.915652 5.946871 7 7 0 2.712314 12.610435 4.572605 8 7 0 -0.491016 7.381825 6.489714 9 7 0 3.766939 4.254459 11.993194 10 6 0 3.059221 11.788175 5.596731 11 6 0 1.491623 12.203749 4.282795 12 6 0 -0.102494 10.427923 5.113354 13 6 0 -0.055452 9.191592 4.176692 14 6 0 -1.349970 8.337172 4.372016 15 6 0 -1.364821 7.114937 3.443274 16 6 0 -1.476355 7.878737 5.801884 17 6 0 -2.193041 7.230491 8.033375 18 6 0 -0.873620 7.014385 7.765432 19 6 0 2.984408 4.723192 11.281013 20 6 0 0.121732 6.432063 8.682928 21 6 0 -0.114346 6.373216 10.060590 22 6 0 0.817847 5.811650 10.914941 23 6 0 2.013769 5.303449 10.398958 24 6 0 2.264845 5.364385 9.025770 25 6 0 1.323530 5.925121 8.179378 26 6 0 0.066498 9.650687 2.727067 27 6 0 1.175786 9.299296 1.962182 28 6 0 1.278315 9.739977 0.654528 29 6 0 0.313158 10.529163 0.055920 30 6 0 -0.798740 10.887140 0.807624 31 6 0 -0.898465 10.445648 2.113524 32 1 0 4.014155 11.838621 6.100783 33 1 0 0.844438 12.606708 3.517278 34 1 0 0.922080 7.982225 5.321098 35 1 0 -2.207821 8.970858 4.138299 36 1 0 -2.743237 7.005170 8.934101 37 1 0 -1.027596 6.784253 10.475237 38 1 0 0.628364 5.772031 11.981172 39 1 0 3.192655 4.970656 8.627401 40 1 0 1.512986 5.967346 7.114094 41 1 0 1.952778 8.684001 2.394442 42 1 0 0.432508 10.852809 -0.970789 43 1 0 -1.588963 11.502904 0.395288 44 1 0 -0.928829 11.082231 4.836490 45 1 0 -0.243714 10.104449 6.143921 46 1 0 -0.480516 6.499500 3.616452 47 1 0 -2.253857 6.508297 3.627319 48 1 0 -1.373934 7.424043 2.396774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912607 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649901 4.233975 4.798170 0.000000 5 N 5.478371 3.878223 5.597856 2.844141 0.000000 6 N 5.966970 5.181411 6.203023 3.087240 1.352380 7 N 7.662328 5.333587 5.655885 4.496148 2.188510 8 N 2.551514 5.245225 7.419562 2.769259 4.370991 9 N 9.342704 12.664002 13.174827 9.013438 10.137334 10 C 7.245842 5.847590 6.185614 4.064764 2.084073 11 C 6.630831 4.027293 5.250131 3.809380 1.344015 12 C 4.116663 2.997534 5.824504 2.421400 1.448513 13 C 4.044740 2.870361 4.881634 1.406520 2.498771 14 C 2.846713 2.994305 5.875191 2.438405 3.848748 15 C 3.698676 3.805796 5.595819 2.957750 5.055972 16 C 1.735132 4.216577 7.166719 2.940514 4.274562 17 C 1.718676 6.329085 9.533683 4.990702 5.948596 18 C 2.540310 6.336587 8.793465 4.088611 5.349922 19 C 8.188292 11.553478 12.277557 7.984611 9.145279 20 C 3.985199 7.619485 9.496125 4.762900 6.048657 21 C 4.700390 8.699383 10.845665 6.079236 7.033798 22 C 6.072945 9.922686 11.644823 6.964032 7.936020 23 C 6.758913 10.192073 11.232531 6.768065 7.978573 24 C 6.291659 9.293143 9.936076 5.616457 7.124667 25 C 4.977412 7.977637 8.996433 4.482264 6.110391 26 C 5.272024 2.370511 3.620362 2.359418 3.015910 27 C 6.427146 3.618994 2.345918 2.652813 3.658456 28 C 7.589513 4.071031 1.345600 4.035726 4.671484 29 C 7.833578 3.614200 2.349418 4.946730 5.143857 30 C 6.920617 2.343969 3.605362 4.795836 4.706524 31 C 5.607249 1.357383 4.059424 3.682316 3.678105 32 H 8.031511 6.921851 6.834287 4.789876 3.126074 33 H 6.815814 3.428431 5.047789 4.298658 2.133718 34 H 4.126728 4.773929 5.744288 0.976756 3.226568 35 H 2.845945 2.276815 6.219222 3.354606 4.119401 36 H 2.454161 7.241808 10.612197 6.053632 6.876743 37 H 4.424170 8.704529 11.368519 6.578891 7.285167 38 H 6.770026 10.780662 12.690477 7.983576 8.781621 39 H 7.115372 9.736160 9.779940 5.803407 7.450069 40 H 4.918860 7.365130 7.991750 3.636743 5.617807 41 H 6.570413 4.507546 2.585150 2.259022 3.775764 42 H 8.865252 4.503370 2.589682 5.989543 6.111271 43 H 7.355787 2.554364 4.505760 5.762298 5.433466 44 H 4.185666 2.295046 6.138845 3.358726 2.074190 45 H 3.534377 3.822512 6.767257 2.725051 2.042801 46 H 4.195639 4.643420 5.469954 2.619015 5.176616 47 H 3.435478 4.390284 6.570780 3.937690 5.960502 48 H 4.593105 3.474834 4.882228 3.363345 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436815 6.424561 0.000000 9 N 9.142676 11.224959 7.628819 0.000000 10 C 1.317461 1.358414 5.728658 9.908203 0.000000 11 C 2.200894 1.318890 5.661474 11.305685 2.087221 12 C 2.438191 3.602626 3.365119 10.020796 3.475684 13 C 3.302975 4.416533 2.969014 10.004182 4.296504 14 C 4.613320 5.899421 2.476920 10.046574 5.731520 15 C 5.742055 6.935338 3.180497 10.373930 6.785918 16 C 4.721764 6.437782 1.300355 8.885934 5.991431 17 C 6.056154 8.061218 2.302756 7.749729 7.368581 18 C 5.252294 7.373523 1.381613 6.857547 6.554356 19 C 8.216990 10.357865 6.488717 1.157267 9.068112 20 C 5.625567 7.859908 2.467326 5.383990 6.844077 21 C 6.528534 8.775585 3.729655 4.825812 7.701906 22 C 7.243676 9.488820 4.874547 3.504942 8.308188 23 C 7.164698 9.371574 5.086824 2.591442 8.136709 24 C 6.349228 8.516815 4.253988 3.506255 7.324918 25 C 5.527211 7.722108 2.875678 4.827686 6.637628 26 C 4.031290 4.377951 4.429003 11.343440 4.664784 27 C 4.406009 4.487634 5.191673 11.523265 4.790802 28 C 5.488827 5.064307 6.537645 12.839372 5.638449 29 C 6.178712 5.521601 7.207367 13.921171 6.310828 30 C 5.918366 5.428842 6.683417 13.782410 6.215405 31 C 4.911739 4.875563 5.357617 12.558053 5.440440 32 H 2.098082 2.150770 6.349084 9.607348 1.080977 33 H 3.229779 2.145388 6.157776 12.253253 3.146329 34 H 3.235874 5.018516 1.929503 8.155140 4.373626 35 H 5.091605 6.135379 3.316866 10.938078 6.148661 36 H 6.930019 8.955706 3.345055 7.701094 8.227010 37 H 6.898167 9.097933 4.065637 5.629531 8.095748 38 H 8.071150 10.295314 5.831000 3.486233 9.102975 39 H 6.606370 8.662466 4.894167 3.488739 7.461993 40 H 5.122171 7.213056 2.531131 5.640913 6.210900 41 H 4.199249 4.553918 4.943586 10.726046 4.595081 42 H 7.124664 6.246277 8.280080 14.923857 7.134903 43 H 6.711366 6.097343 7.438468 14.687990 6.981547 44 H 3.264297 3.957647 4.076497 10.949297 4.120785 45 H 2.522159 4.181758 2.755615 9.193569 3.747497 46 H 5.637455 6.960741 3.005701 9.656649 6.664932 47 H 6.639162 7.924173 3.473322 10.550717 7.744966 48 H 6.092305 6.952001 4.187301 11.338700 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526775 0.000000 13 C 3.387888 1.551794 0.000000 14 C 4.799274 2.544999 1.563318 0.000000 15 C 5.895767 3.918994 2.562195 1.535135 0.000000 16 C 5.460975 2.976561 2.526619 1.506870 2.481707 17 C 7.237188 4.808376 4.825890 3.916766 4.665654 18 C 6.682262 4.390944 4.276527 3.673138 4.351142 19 C 10.351917 8.950583 8.926294 8.920870 9.277197 20 C 7.385805 5.362745 5.287018 4.937541 5.489092 21 C 8.364040 6.396556 6.524337 6.143595 6.775153 22 C 9.235706 7.470971 7.588851 7.340814 7.892300 23 C 9.235487 7.660053 7.623380 7.539379 7.942159 24 C 8.358862 6.822808 6.598852 6.600135 6.884996 25 C 7.391399 5.631099 5.347235 5.240381 5.574367 26 C 3.312008 2.515357 1.525467 2.537235 2.998609 27 C 3.731064 3.582971 2.536060 3.621109 3.663297 28 C 4.390899 4.718160 3.805955 4.763975 4.653397 29 C 4.696753 5.075496 4.348072 5.118546 5.093793 30 C 4.365322 4.385767 3.844213 4.417135 4.636444 31 C 3.675484 3.103686 2.557340 3.122550 3.616539 32 H 3.130745 4.462273 5.222125 6.634954 7.636028 33 H 1.080389 2.862035 3.592721 4.875955 5.919953 34 H 4.384486 2.659765 1.930753 2.487762 3.083558 35 H 4.915114 2.739740 2.163999 1.091829 2.153636 36 H 8.160508 5.769477 5.885369 4.952578 5.662265 37 H 8.606028 6.548429 6.812636 6.305932 7.047806 38 H 10.068625 8.329370 8.548153 8.270007 8.869717 39 H 8.607366 7.279306 6.940844 7.076523 7.227981 40 H 6.849045 5.148736 4.635094 4.618613 4.803505 41 H 4.020842 3.828563 2.732591 3.865131 3.816867 42 H 5.526926 6.122382 5.430866 6.168568 6.056900 43 H 5.009382 5.062146 4.689651 5.088550 5.347402 44 H 2.724512 1.089772 2.184636 2.815749 4.227358 45 H 3.298824 1.089333 2.176865 2.736187 4.181813 46 H 6.072215 4.220915 2.782428 2.168840 1.091215 47 H 6.848098 4.711702 3.512103 2.171721 1.091911 48 H 5.883373 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738005 6.606034 5.700286 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717863 3.027457 2.501068 3.716758 1.398980 22 C 5.973237 4.402497 3.771875 2.452089 2.418960 23 C 6.320297 5.196800 4.266119 1.434176 2.792549 24 C 5.541839 4.933554 3.763099 2.452554 2.418762 25 C 4.160342 3.753875 2.487029 3.717968 1.398167 26 C 3.869716 6.254580 5.763595 10.293900 6.770145 27 C 4.878027 7.244883 6.564952 10.538142 7.382444 28 C 6.127617 8.532011 7.913572 11.874386 8.759862 29 C 6.575958 8.988997 8.555623 12.916950 9.552390 30 C 5.869607 8.217459 7.963349 12.727856 9.094800 31 C 4.530673 6.859869 6.611978 11.483295 7.765742 32 H 6.776114 7.968630 7.066446 8.861405 7.144879 33 H 5.741012 7.650171 7.229980 11.269644 8.082851 34 H 2.448337 4.198277 3.183712 7.098949 3.787540 35 H 2.120210 4.266229 4.331740 9.798993 5.703153 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820737 2.742277 2.723915 4.581858 2.158092 38 H 6.859420 5.066808 4.644552 2.672308 3.401578 39 H 6.183861 5.870728 4.631891 2.673249 3.401377 40 H 3.783050 4.021847 2.686340 4.590883 2.147741 41 H 4.900823 7.148292 6.294734 9.783834 6.925967 42 H 7.639239 10.054336 9.631253 13.935245 10.622327 43 H 6.509881 8.772616 8.658957 13.615404 9.865338 44 H 3.390302 5.162771 5.012895 9.863198 6.125587 45 H 2.567136 3.953423 3.546065 8.109773 4.479568 46 H 2.769495 4.793359 4.199246 8.596886 5.102590 47 H 2.685395 4.465265 4.391487 9.444842 5.586450 48 H 3.436861 5.699094 5.407460 10.257653 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406126 1.384514 0.000000 26 C 8.034617 9.074360 9.030406 7.929613 6.722177 27 C 8.706927 9.614764 9.372736 8.158667 7.075338 28 C 10.087050 10.996356 10.732081 9.497196 8.436737 29 C 10.841959 11.850231 11.712327 10.532911 9.391945 30 C 10.318007 11.425051 11.449082 10.364569 9.136105 31 C 8.964117 10.093791 10.177020 9.143572 7.884606 32 H 7.911716 8.349664 8.073682 7.316513 6.821254 33 H 9.087938 10.044846 10.102596 9.209358 8.161391 34 H 5.111347 6.001111 5.843995 4.730824 3.544376 35 H 6.797346 8.065862 8.394496 7.543127 6.170678 36 H 2.929063 4.246120 5.260301 5.270813 4.274892 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269374 9.062967 8.689311 7.422382 6.439943 42 H 11.918772 12.916360 12.750174 11.550387 10.430800 43 H 11.041116 12.200254 12.307978 11.270247 10.009312 44 H 7.080213 8.232707 8.543667 7.774534 6.545517 45 H 5.411020 6.505203 6.800821 6.088196 4.905724 46 H 6.455767 7.444919 7.324914 6.171402 4.940119 47 H 6.781056 7.939150 8.094404 7.132354 5.818851 48 H 7.837402 8.942197 8.944742 7.837506 6.554509 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.634980 5.624280 6.445992 7.207803 7.217118 33 H 3.157164 3.669752 4.074522 4.071787 3.605436 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761571 4.036354 4.988121 5.044747 4.092804 36 H 7.308942 8.320420 9.602258 10.029066 9.213597 37 H 8.333523 9.146170 10.511890 11.152764 10.504703 38 H 10.049782 10.635856 12.019147 12.842948 12.371303 39 H 8.154108 8.199392 9.485664 10.614085 10.587017 40 H 5.908073 6.144737 7.484237 8.489263 8.325864 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083346 44 H 2.736724 3.983705 4.915479 4.970138 4.035684 45 H 3.460783 4.488896 5.708138 6.128152 5.421874 46 H 3.319670 3.649494 4.729394 5.435577 5.219403 47 H 4.008631 4.724914 5.635377 5.959180 5.407616 48 H 2.672430 3.194764 3.928535 4.238826 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478614 0.000000 33 H 3.111016 4.160716 0.000000 34 H 4.435242 5.004061 4.964437 0.000000 35 H 2.826506 7.126598 4.787625 3.488939 0.000000 36 H 7.858774 8.777943 8.578496 5.238604 5.210596 37 H 9.129115 8.372678 9.263837 5.639283 6.806684 38 H 11.024717 9.101983 10.881039 7.023376 8.932363 39 H 9.441578 7.363940 9.483500 5.015645 8.082005 40 H 7.132741 6.461773 7.580578 2.761112 5.632127 41 H 3.363317 5.285628 4.228097 3.181218 4.520389 42 H 3.383823 7.987938 4.836176 6.933093 6.051104 43 H 2.132349 8.003768 4.109336 6.554703 4.561181 44 H 2.796553 5.157873 2.684926 3.642904 2.565382 45 H 4.097465 4.597680 3.787430 2.557333 3.027419 46 H 4.243296 7.408115 6.250066 2.659241 3.059987 47 H 4.430733 8.591761 6.841210 3.889464 2.515438 48 H 3.071871 7.889213 5.747757 3.759644 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316750 0.000000 38 H 4.708818 2.456550 0.000000 39 H 6.282366 4.951177 4.297159 0.000000 40 H 4.743937 4.291756 4.950672 2.470785 0.000000 41 H 8.224242 8.819916 10.106386 7.360435 5.463401 42 H 11.090380 12.235055 13.914236 11.590660 9.507919 43 H 9.719736 11.143885 13.114578 11.545641 9.241582 44 H 6.058457 7.090686 9.037121 8.289088 6.108354 45 H 4.861918 5.513481 7.321467 6.658239 4.598136 46 H 5.801120 6.886458 8.469201 6.398371 4.060879 47 H 5.352411 6.962316 8.867702 7.551798 5.161331 48 H 6.692316 8.111156 9.929705 8.105157 5.719212 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474234 5.969118 4.509659 0.000000 45 H 4.571744 7.185849 6.067302 1.770541 0.000000 46 H 3.490884 6.389656 6.052983 4.763496 4.409062 47 H 4.893818 6.872696 5.986168 4.913112 4.827657 48 H 3.557318 5.134213 4.548547 4.419578 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724439 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4749692291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000001 -0.000019 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1282 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3094 756. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000194 0.000000347 -0.000000130 2 9 0.000000356 0.000000782 0.000000402 3 9 0.000000021 0.000000577 -0.000000015 4 8 -0.000000086 -0.000000031 0.000000052 5 7 0.000000220 0.000000058 0.000000410 6 7 0.000000517 -0.000000108 0.000000387 7 7 0.000000705 0.000000030 0.000000743 8 7 -0.000000221 -0.000000082 -0.000000106 9 7 -0.000000545 -0.000001631 -0.000000895 10 6 0.000000619 -0.000000871 0.000000526 11 6 0.000000604 -0.000000293 0.000000413 12 6 0.000000121 -0.000000200 0.000000337 13 6 0.000000137 0.000000800 -0.000000054 14 6 -0.000000086 0.000000221 0.000000207 15 6 -0.000000214 0.000000698 -0.000000143 16 6 -0.000000406 0.000000485 -0.000000214 17 6 -0.000000235 0.000000037 -0.000000133 18 6 -0.000000029 -0.000000202 -0.000000217 19 6 -0.000000315 -0.000001471 -0.000000617 20 6 -0.000000208 -0.000000520 -0.000000254 21 6 -0.000000123 -0.000000679 -0.000000395 22 6 -0.000000058 -0.000001045 -0.000000521 23 6 -0.000000650 -0.000000967 -0.000000609 24 6 -0.000000506 -0.000000884 -0.000000651 25 6 -0.000000249 -0.000000734 -0.000000391 26 6 0.000000129 0.000000439 0.000000155 27 6 -0.000000073 0.000000498 0.000000100 28 6 -0.000000064 0.000000586 0.000000497 29 6 0.000000219 0.000000922 0.000000181 30 6 0.000000248 0.000000978 0.000000367 31 6 0.000000245 0.000000657 0.000000724 32 1 0.000000558 -0.000000643 0.000000389 33 1 0.000000598 0.000000245 0.000000582 34 1 -0.000000009 -0.000000118 -0.000000092 35 1 -0.000000010 0.000000636 0.000000151 36 1 -0.000000100 -0.000000117 -0.000000102 37 1 -0.000000154 -0.000000541 -0.000000215 38 1 -0.000000213 -0.000001105 -0.000000494 39 1 -0.000000492 -0.000001053 -0.000000680 40 1 -0.000000396 -0.000000488 -0.000000498 41 1 -0.000000111 0.000000294 -0.000000075 42 1 0.000000140 0.000001063 0.000000376 43 1 0.000000268 0.000001189 0.000000519 44 1 0.000000449 0.000000317 0.000000443 45 1 0.000000356 0.000000022 0.000000247 46 1 -0.000000457 0.000000442 -0.000000345 47 1 -0.000000413 0.000000704 -0.000000255 48 1 -0.000000280 0.000000758 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001631 RMS 0.000000503 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 0.000000086 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 36 39 DE= 4.64D-11 DEPred=-5.54D-11 R=-8.37D-01 Trust test=-8.37D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00283 0.00322 0.00419 0.00786 Eigenvalues --- 0.00990 0.01098 0.01299 0.01498 0.01649 Eigenvalues --- 0.01815 0.01893 0.02044 0.02115 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02222 0.02230 Eigenvalues --- 0.02237 0.02239 0.02258 0.02264 0.02272 Eigenvalues --- 0.02289 0.02296 0.02308 0.02343 0.02445 Eigenvalues --- 0.02472 0.02513 0.02673 0.03284 0.04441 Eigenvalues --- 0.04737 0.04963 0.05160 0.05455 0.05531 Eigenvalues --- 0.05612 0.05987 0.06692 0.06913 0.07342 Eigenvalues --- 0.07483 0.08491 0.08555 0.09551 0.12725 Eigenvalues --- 0.15177 0.15705 0.15818 0.15981 0.15992 Eigenvalues --- 0.15998 0.16001 0.16001 0.16006 0.16014 Eigenvalues --- 0.16034 0.16115 0.16283 0.17334 0.17597 Eigenvalues --- 0.18914 0.19445 0.21019 0.22032 0.22205 Eigenvalues --- 0.22761 0.23060 0.23321 0.23493 0.23867 Eigenvalues --- 0.24146 0.24539 0.24812 0.24990 0.25006 Eigenvalues --- 0.25129 0.25724 0.25882 0.25979 0.26801 Eigenvalues --- 0.28024 0.29410 0.29637 0.30345 0.31315 Eigenvalues --- 0.32900 0.33710 0.34104 0.34592 0.34694 Eigenvalues --- 0.34781 0.34954 0.35053 0.35234 0.35513 Eigenvalues --- 0.35541 0.35570 0.35600 0.35613 0.35768 Eigenvalues --- 0.35843 0.35949 0.36080 0.36300 0.36565 Eigenvalues --- 0.38792 0.40546 0.40875 0.42505 0.42782 Eigenvalues --- 0.43235 0.43824 0.46118 0.46170 0.46657 Eigenvalues --- 0.47134 0.47312 0.47675 0.47839 0.48007 Eigenvalues --- 0.48555 0.49177 0.49941 0.51686 0.52378 Eigenvalues --- 0.52918 0.53208 0.54102 0.56218 0.59979 Eigenvalues --- 0.64838 0.67309 1.31207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.57907774D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54396 0.45604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 -0.00000 0.00000 0.00000 2.04164 R18 2.93247 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 0.00000 -0.00000 0.00000 -0.00000 2.78478 R32 2.71020 0.00000 -0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04833 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 -0.00000 0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 -0.00000 0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 -0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 -0.00000 0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 -0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 0.00000 -0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 -0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 -0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 -0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 0.00000 1.98318 A40 2.14092 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 -0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 -0.00000 -0.00000 -0.00000 1.92825 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 -0.00000 -0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 0.00000 -0.00000 2.08625 A47 2.20663 0.00000 -0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10769 -0.00000 -0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 -0.00000 0.00000 -0.00000 2.09779 A53 2.07757 0.00000 0.00000 -0.00000 0.00000 2.07758 A54 2.08974 0.00000 -0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 -0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 -0.00000 -0.00000 0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 -0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 -0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 0.00000 -0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 -0.00000 -0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07450 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-0.84858 D7 -2.94679 -0.00000 0.00001 0.00000 0.00001 -2.94678 D8 0.00128 0.00000 0.00000 -0.00000 0.00000 0.00128 D9 3.11698 0.00000 -0.00000 0.00000 -0.00000 3.11698 D10 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D11 -3.13520 -0.00000 -0.00000 -0.00000 -0.00000 -3.13520 D12 -3.11484 -0.00000 0.00000 -0.00000 0.00000 -3.11484 D13 0.03518 -0.00000 0.00000 -0.00000 0.00000 0.03518 D14 -1.56590 -0.00000 -0.00001 0.00000 -0.00001 -1.56590 D15 2.57480 -0.00000 -0.00001 0.00000 -0.00001 2.57480 D16 0.53460 -0.00000 -0.00001 0.00000 -0.00001 0.53459 D17 1.54402 -0.00000 -0.00001 0.00000 -0.00001 1.54401 D18 -0.59846 -0.00000 -0.00001 0.00000 -0.00001 -0.59847 D19 -2.63866 -0.00000 -0.00001 0.00000 -0.00001 -2.63867 D20 -0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00015 D21 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D23 -3.13543 0.00000 -0.00000 -0.00000 -0.00000 -3.13543 D24 0.00179 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.810876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977013 7.926755 6.671593 2 9 0 -1.995461 10.816304 2.821828 3 9 0 2.361777 9.384831 -0.060053 4 8 0 1.085297 8.420427 4.463548 5 7 0 1.126592 11.194105 5.091341 6 7 0 2.136267 10.915670 5.946887 7 7 0 2.712305 12.610442 4.572611 8 7 0 -0.491014 7.381822 6.489712 9 7 0 3.766935 4.254433 11.993181 10 6 0 3.059203 11.788192 5.596748 11 6 0 1.491618 12.203750 4.282792 12 6 0 -0.102504 10.427928 5.113352 13 6 0 -0.055453 9.191596 4.176692 14 6 0 -1.349967 8.337169 4.372015 15 6 0 -1.364807 7.114931 3.443278 16 6 0 -1.476352 7.878739 5.801884 17 6 0 -2.193035 7.230508 8.033380 18 6 0 -0.873616 7.014391 7.765433 19 6 0 2.984405 4.723171 11.281003 20 6 0 0.121735 6.432064 8.682927 21 6 0 -0.114329 6.373243 10.060592 22 6 0 0.817863 5.811670 10.914941 23 6 0 2.013768 5.303436 10.398951 24 6 0 2.264829 5.364345 9.025759 25 6 0 1.323515 5.925088 8.179370 26 6 0 0.066499 9.650688 2.727067 27 6 0 1.175791 9.299302 1.962186 28 6 0 1.278320 9.739980 0.654531 29 6 0 0.313161 10.529160 0.055919 30 6 0 -0.798741 10.887132 0.807619 31 6 0 -0.898467 10.445642 2.113520 32 1 0 4.014131 11.838645 6.100809 33 1 0 0.844440 12.606700 3.517264 34 1 0 0.922082 7.982232 5.321102 35 1 0 -2.207821 8.970849 4.138293 36 1 0 -2.743228 7.005194 8.934109 37 1 0 -1.027564 6.784307 10.475243 38 1 0 0.628392 5.772072 11.981175 39 1 0 3.192625 4.970589 8.627385 40 1 0 1.512960 5.967293 7.114083 41 1 0 1.952785 8.684012 2.394448 42 1 0 0.432511 10.852804 -0.970791 43 1 0 -1.588967 11.502890 0.395280 44 1 0 -0.928840 11.082233 4.836482 45 1 0 -0.243728 10.104457 6.143919 46 1 0 -0.480499 6.499499 3.616462 47 1 0 -2.253841 6.508286 3.627321 48 1 0 -1.373917 7.424033 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912599 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649897 4.233975 4.798171 0.000000 5 N 5.478353 3.878226 5.597858 2.844138 0.000000 6 N 5.966947 5.181414 6.203036 3.087243 1.352380 7 N 7.662309 5.333595 5.655883 4.496140 2.188510 8 N 2.551514 5.245227 7.419561 2.769259 4.370995 9 N 9.342703 12.664008 13.174821 9.013438 10.137350 10 C 7.245819 5.847596 6.185624 4.064761 2.084073 11 C 6.630816 4.027300 5.250122 3.809370 1.344015 12 C 4.116647 2.997533 5.824504 2.421400 1.448513 13 C 4.044733 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994304 5.875191 2.438405 3.848748 15 C 3.698687 3.805797 5.595820 2.957750 5.055971 16 C 1.735132 4.216575 7.166719 2.940513 4.274558 17 C 1.718676 6.329080 9.533682 4.990698 5.948582 18 C 2.540310 6.336585 8.793463 4.088609 5.349917 19 C 8.188292 11.553484 12.277552 7.984610 9.145293 20 C 3.985199 7.619486 9.496122 4.762898 6.048659 21 C 4.700392 8.699377 10.845654 6.079224 7.033780 22 C 6.072946 9.922683 11.644812 6.964022 7.936009 23 C 6.758912 10.192077 11.232527 6.768064 7.978584 24 C 6.291658 9.293153 9.936080 5.616467 7.124699 25 C 4.977410 7.977647 8.996438 4.482276 6.110421 26 C 5.272020 2.370511 3.620362 2.359419 3.015912 27 C 6.427144 3.618994 2.345918 2.652814 3.658457 28 C 7.589511 4.071031 1.345600 4.035726 4.671486 29 C 7.833575 3.614200 2.349418 4.946731 5.143860 30 C 6.920613 2.343969 3.605362 4.795836 4.706528 31 C 5.607243 1.357382 4.059424 3.682316 3.678108 32 H 8.031487 6.921857 6.834303 4.789876 3.126075 33 H 6.815804 3.428438 5.047766 4.298645 2.133718 34 H 4.126724 4.773929 5.744287 0.976756 3.226569 35 H 2.845944 2.276814 6.219221 3.354606 4.119403 36 H 2.454162 7.241802 10.612196 6.053627 6.876726 37 H 4.424172 8.704516 11.368502 6.578872 7.285130 38 H 6.770028 10.780655 12.690462 7.983562 8.781598 39 H 7.115370 9.736176 9.779950 5.803426 7.450118 40 H 4.918856 7.365146 7.991764 3.636770 5.617858 41 H 6.570412 4.507546 2.585150 2.259023 3.775764 42 H 8.865250 4.503370 2.589682 5.989543 6.111274 43 H 7.355781 2.554364 4.505760 5.762298 5.433470 44 H 4.185652 2.295045 6.138842 3.358725 2.074191 45 H 3.534356 3.822510 6.767258 2.725052 2.042800 46 H 4.195649 4.643421 5.469958 2.619015 5.176615 47 H 3.435495 4.390285 6.570781 3.937690 5.960502 48 H 4.593116 3.474837 4.882227 3.363344 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424562 0.000000 9 N 9.142693 11.224971 7.628819 0.000000 10 C 1.317460 1.358414 5.728658 9.908217 0.000000 11 C 2.200894 1.318890 5.661476 11.305698 2.087221 12 C 2.438190 3.602626 3.365125 10.020811 3.475684 13 C 3.302977 4.416530 2.969016 10.004186 4.296504 14 C 4.613320 5.899420 2.476919 10.046571 5.731519 15 C 5.742056 6.935336 3.180489 10.373914 6.785917 16 C 4.721758 6.437777 1.300355 8.885934 5.991425 17 C 6.056132 8.061201 2.302755 7.749729 7.368559 18 C 5.252284 7.373515 1.381613 6.857546 6.554345 19 C 8.217005 10.357876 6.488716 1.157267 9.068124 20 C 5.625565 7.859905 2.467326 5.383990 6.844073 21 C 6.528506 8.775559 3.729652 4.825813 7.701875 22 C 7.243657 9.488801 4.874545 3.504942 8.308164 23 C 7.164709 9.371581 5.086823 2.591443 8.136716 24 C 6.349267 8.516846 4.253989 3.506255 7.324954 25 C 5.527247 7.722137 2.875680 4.827686 6.637660 26 C 4.031297 4.377952 4.429003 11.343441 4.664790 27 C 4.406019 4.487632 5.191672 11.523263 4.790809 28 C 5.488839 5.064308 6.537644 12.839370 5.638459 29 C 6.178723 5.521606 7.207366 13.921171 6.310839 30 C 5.918375 5.428849 6.683417 13.782412 6.215416 31 C 4.911746 4.875568 5.357618 12.558056 5.440448 32 H 2.098082 2.150770 6.349083 9.607363 1.080977 33 H 3.229779 2.145388 6.157779 12.253266 3.146329 34 H 3.235879 5.018512 1.929503 8.155140 4.373626 35 H 5.091606 6.135382 3.316867 10.938079 6.148663 36 H 6.929993 8.955686 3.345055 7.701093 8.226983 37 H 6.898116 9.097886 4.065633 5.629531 8.095693 38 H 8.071116 10.295281 5.830998 3.486234 9.102936 39 H 6.606432 8.662519 4.894169 3.488738 7.462055 40 H 5.122235 7.213108 2.531135 5.640913 6.210961 41 H 4.199260 4.553912 4.943585 10.726042 4.595086 42 H 7.124676 6.246283 8.280080 14.923855 7.134916 43 H 6.711374 6.097353 7.438468 14.687993 6.981558 44 H 3.264296 3.957649 4.076506 10.949315 4.120785 45 H 2.522155 4.181758 2.755624 9.193589 3.747494 46 H 5.637457 6.960736 3.005690 9.656627 6.664931 47 H 6.639162 7.924171 3.473314 10.550698 7.744965 48 H 6.092308 6.952000 4.187293 11.338683 6.995588 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387884 1.551793 0.000000 14 C 4.799272 2.544999 1.563318 0.000000 15 C 5.895764 3.918993 2.562195 1.535135 0.000000 16 C 5.460972 2.976559 2.526618 1.506870 2.481707 17 C 7.237176 4.808366 4.825885 3.916766 4.665658 18 C 6.682258 4.390944 4.276526 3.673137 4.351138 19 C 10.351929 8.950597 8.926298 8.920867 9.277182 20 C 7.385806 5.362750 5.287019 4.937539 5.489084 21 C 8.364021 6.396546 6.524328 6.143591 6.775149 22 C 9.235693 7.470967 7.588845 7.340811 7.892293 23 C 9.235495 7.660064 7.623383 7.539377 7.942145 24 C 8.358890 6.822834 6.598864 6.600133 6.884977 25 C 7.391426 5.631125 5.347247 5.240381 5.574350 26 C 3.312003 2.515356 1.525467 2.537235 2.998610 27 C 3.731055 3.582971 2.536059 3.621109 3.663298 28 C 4.390892 4.718159 3.805955 4.763975 4.653398 29 C 4.696751 5.075495 4.348072 5.118546 5.093794 30 C 4.365323 4.385766 3.844213 4.417135 4.636445 31 C 3.675485 3.103685 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222127 6.634954 7.636029 33 H 1.080389 2.862036 3.592714 4.875953 5.919948 34 H 4.384481 2.659769 1.930754 2.487761 3.083553 35 H 4.915117 2.739741 2.163999 1.091829 2.153636 36 H 8.160494 5.769464 5.885364 4.952579 5.662271 37 H 8.605992 6.548404 6.812620 6.305927 7.047807 38 H 10.068602 8.329358 8.548142 8.270003 8.869713 39 H 8.607411 7.279345 6.940863 7.076523 7.227957 40 H 6.849091 5.148778 4.635117 4.618614 4.803481 41 H 4.020829 3.828563 2.732591 3.865132 3.816868 42 H 5.526924 6.122381 5.430866 6.168568 6.056901 43 H 5.009387 5.062146 4.689651 5.088550 5.347404 44 H 2.724516 1.089772 2.184636 2.815751 4.227360 45 H 3.298825 1.089333 2.176865 2.736186 4.181811 46 H 6.072209 4.220915 2.782429 2.168840 1.091215 47 H 6.848095 4.711702 3.512103 2.171720 1.091911 48 H 5.883370 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717862 3.027459 2.501068 3.716758 1.398980 22 C 5.973235 4.402499 3.771874 2.452089 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452554 2.418762 25 C 4.160342 3.753873 2.487029 3.717968 1.398167 26 C 3.869715 6.254576 5.763593 10.293901 6.770145 27 C 4.878027 7.244881 6.564950 10.538141 7.382442 28 C 6.127616 8.532009 7.913570 11.874384 8.759860 29 C 6.575957 8.988994 8.555621 12.916949 9.552388 30 C 5.869606 8.217456 7.963347 12.727858 9.094800 31 C 4.530671 6.859865 6.611976 11.483297 7.765741 32 H 6.776107 7.968605 7.066433 8.861417 7.144873 33 H 5.741010 7.650164 7.229978 11.269655 8.082854 34 H 2.448336 4.198273 3.183709 7.098949 3.787538 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932504 37 H 4.820734 2.742282 2.723915 4.581859 2.158092 38 H 6.859419 5.066811 4.644552 2.672308 3.401577 39 H 6.183861 5.870725 4.631891 2.673249 3.401376 40 H 3.783051 4.021842 2.686339 4.590884 2.147741 41 H 4.900823 7.148290 6.294732 9.783831 6.925964 42 H 7.639238 10.054334 9.631251 13.935244 10.622326 43 H 6.509879 8.772613 8.658956 13.615406 9.865338 44 H 3.390302 5.162764 5.012897 9.863215 6.125596 45 H 2.567133 3.953409 3.546065 8.109791 4.479576 46 H 2.769494 4.793363 4.199240 8.596865 5.102578 47 H 2.685397 4.465273 4.391484 9.444824 5.586441 48 H 3.436861 5.699098 5.407457 10.257637 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034608 9.074352 9.030407 7.929622 6.722186 27 C 8.706917 9.614754 9.372734 8.158673 7.075346 28 C 10.087039 10.996347 10.732079 9.497201 8.436743 29 C 10.841950 11.850223 11.712326 10.532918 9.391952 30 C 10.318000 11.425045 11.449083 10.364577 9.136113 31 C 8.964110 10.093785 10.177021 9.143581 7.884615 32 H 7.911680 8.349636 8.073688 7.316553 6.821289 33 H 9.087925 10.044838 10.102604 9.209383 8.161415 34 H 5.111336 6.001102 5.843995 4.730833 3.544388 35 H 6.797345 8.065862 8.394496 7.543129 6.170681 36 H 2.929068 4.246123 5.260299 5.270808 4.274887 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269363 9.062957 8.689308 7.422387 6.439950 42 H 11.918763 12.916352 12.750172 11.550393 10.430806 43 H 11.041110 12.200249 12.307980 11.270255 10.009320 44 H 7.080208 8.232707 8.543681 7.774561 6.545544 45 H 5.411010 6.505201 6.800837 6.088228 4.905755 46 H 6.455760 7.444907 7.324895 6.171377 4.940096 47 H 6.781057 7.939146 8.094388 7.132329 5.818827 48 H 7.837398 8.942189 8.944727 7.837487 6.554492 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634988 5.624290 6.446006 7.207817 7.217131 33 H 3.157152 3.669733 4.074503 4.071773 3.605431 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761570 4.036354 4.988119 5.044746 4.092802 36 H 7.308938 8.320418 9.602256 10.029064 9.213594 37 H 8.333507 9.146153 10.511874 11.152748 10.504689 38 H 10.049771 10.635842 12.019133 12.842936 12.371293 39 H 8.154124 8.199406 9.485676 10.614097 10.587031 40 H 5.908092 6.144754 7.484252 8.489277 8.325879 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736723 3.983703 4.915476 4.970135 4.035681 45 H 3.460783 4.488897 5.708139 6.128152 5.421873 46 H 3.319672 3.649497 4.729397 5.435581 5.219406 47 H 4.008631 4.724914 5.635378 5.959181 5.407617 48 H 2.672430 3.194763 3.928535 4.238827 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478623 0.000000 33 H 3.111012 4.160716 0.000000 34 H 4.435242 5.004062 4.964431 0.000000 35 H 2.826505 7.126599 4.787629 3.488939 0.000000 36 H 7.858770 8.777912 8.578488 5.238599 5.210597 37 H 9.129100 8.372616 9.263808 5.639266 6.806682 38 H 11.024708 9.101936 10.881021 7.023363 8.932362 39 H 9.441593 7.364010 9.483539 5.015662 8.082008 40 H 7.132757 6.461838 7.580617 2.761140 5.632130 41 H 3.363317 5.285638 4.228076 3.181218 4.520388 42 H 3.383823 7.987954 4.836163 6.933093 6.051103 43 H 2.132349 8.003781 4.109337 6.554703 4.561180 44 H 2.796550 5.157873 2.684932 3.642908 2.565385 45 H 4.097464 4.597677 3.787433 2.557339 3.027419 46 H 4.243298 7.408115 6.250057 2.659235 3.059987 47 H 4.430734 8.591760 6.841207 3.889459 2.515438 48 H 3.071874 7.889216 5.747751 3.759638 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316762 0.000000 38 H 4.708824 2.456551 0.000000 39 H 6.282360 4.951177 4.297159 0.000000 40 H 4.743929 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819898 10.106371 7.360449 5.463420 42 H 11.090378 12.235040 13.914224 11.590672 9.507932 43 H 9.719733 11.143871 13.114569 11.545655 9.241596 44 H 6.058449 7.090666 9.037113 8.289126 6.108392 45 H 4.861902 5.513453 7.321456 6.658283 4.598184 46 H 5.801124 6.886457 8.469192 6.398341 4.060847 47 H 5.352422 6.962326 8.867703 7.551765 5.161295 48 H 6.692322 8.111156 9.929699 8.105134 5.719190 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474232 5.969115 4.509656 0.000000 45 H 4.571746 7.185848 6.067300 1.770541 0.000000 46 H 3.490887 6.389659 6.052986 4.763498 4.409062 47 H 4.893818 6.872696 5.986169 4.913114 4.827656 48 H 3.557316 5.134215 4.548550 4.419580 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751312583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000000 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2651 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2964 2757. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000000 0.000000314 0.000000024 2 9 0.000000309 0.000000817 0.000000442 3 9 -0.000000067 0.000000591 0.000000089 4 8 -0.000000046 0.000000046 -0.000000047 5 7 0.000000539 -0.000000003 0.000000327 6 7 0.000000349 -0.000000363 0.000000385 7 7 0.000000583 -0.000000264 0.000000507 8 7 -0.000000103 -0.000000006 -0.000000175 9 7 -0.000000483 -0.000001655 -0.000000826 10 6 0.000000523 -0.000000511 0.000000493 11 6 0.000000583 0.000000005 0.000000636 12 6 0.000000322 0.000000114 0.000000360 13 6 0.000000061 0.000000245 0.000000133 14 6 -0.000000080 0.000000418 0.000000054 15 6 -0.000000304 0.000000660 -0.000000152 16 6 -0.000000145 0.000000271 -0.000000045 17 6 -0.000000252 0.000000016 -0.000000105 18 6 -0.000000165 -0.000000170 -0.000000312 19 6 -0.000000505 -0.000001368 -0.000000791 20 6 -0.000000237 -0.000000518 -0.000000244 21 6 -0.000000220 -0.000000669 -0.000000326 22 6 -0.000000202 -0.000001013 -0.000000503 23 6 -0.000000337 -0.000001118 -0.000000575 24 6 -0.000000394 -0.000000925 -0.000000519 25 6 -0.000000285 -0.000000653 -0.000000490 26 6 0.000000062 0.000000514 0.000000216 27 6 0.000000047 0.000000424 0.000000083 28 6 0.000000080 0.000000624 0.000000140 29 6 0.000000115 0.000000922 0.000000340 30 6 0.000000245 0.000000950 0.000000447 31 6 0.000000160 0.000000799 0.000000342 32 1 0.000000593 -0.000000711 0.000000430 33 1 0.000000630 0.000000229 0.000000667 34 1 -0.000000108 -0.000000067 -0.000000110 35 1 0.000000034 0.000000643 0.000000154 36 1 -0.000000119 -0.000000078 -0.000000154 37 1 -0.000000113 -0.000000617 -0.000000250 38 1 -0.000000241 -0.000001139 -0.000000464 39 1 -0.000000490 -0.000000990 -0.000000687 40 1 -0.000000372 -0.000000459 -0.000000484 41 1 -0.000000075 0.000000237 -0.000000021 42 1 0.000000168 0.000001051 0.000000387 43 1 0.000000332 0.000001157 0.000000565 44 1 0.000000390 0.000000326 0.000000461 45 1 0.000000290 -0.000000029 0.000000296 46 1 -0.000000390 0.000000434 -0.000000310 47 1 -0.000000394 0.000000730 -0.000000250 48 1 -0.000000286 0.000000790 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001655 RMS 0.000000490 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 0.000000022 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 36 40 DE= -2.91D-11 DEPred=-3.81D-11 R= 7.64D-01 Trust test= 7.64D-01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00303 0.00402 0.00428 0.00782 Eigenvalues --- 0.00993 0.01080 0.01274 0.01502 0.01646 Eigenvalues --- 0.01816 0.01893 0.02046 0.02115 0.02125 Eigenvalues --- 0.02176 0.02188 0.02214 0.02222 0.02231 Eigenvalues --- 0.02237 0.02239 0.02259 0.02264 0.02272 Eigenvalues --- 0.02291 0.02296 0.02309 0.02344 0.02433 Eigenvalues --- 0.02470 0.02514 0.02662 0.03283 0.04413 Eigenvalues --- 0.04707 0.04967 0.05157 0.05446 0.05533 Eigenvalues --- 0.05613 0.05986 0.06690 0.06910 0.07365 Eigenvalues --- 0.07407 0.08493 0.08551 0.09549 0.12705 Eigenvalues --- 0.15212 0.15586 0.15821 0.15976 0.15992 Eigenvalues --- 0.15993 0.16001 0.16001 0.16006 0.16014 Eigenvalues --- 0.16034 0.16099 0.16293 0.17351 0.17606 Eigenvalues --- 0.18870 0.19392 0.20977 0.22031 0.22103 Eigenvalues --- 0.22762 0.23055 0.23286 0.23464 0.23853 Eigenvalues --- 0.24136 0.24551 0.24818 0.24987 0.25004 Eigenvalues --- 0.25135 0.25671 0.25823 0.25978 0.26707 Eigenvalues --- 0.27883 0.29445 0.29663 0.30293 0.31326 Eigenvalues --- 0.32919 0.33720 0.34129 0.34587 0.34696 Eigenvalues --- 0.34797 0.34954 0.35009 0.35171 0.35516 Eigenvalues --- 0.35538 0.35571 0.35597 0.35613 0.35758 Eigenvalues --- 0.35847 0.35951 0.36067 0.36297 0.36584 Eigenvalues --- 0.38620 0.40458 0.40815 0.42485 0.42732 Eigenvalues --- 0.43203 0.43635 0.46089 0.46169 0.46654 Eigenvalues --- 0.47083 0.47290 0.47668 0.47753 0.47888 Eigenvalues --- 0.48564 0.49310 0.49890 0.51599 0.52267 Eigenvalues --- 0.52823 0.53106 0.54024 0.56186 0.59894 Eigenvalues --- 0.64762 0.67332 1.30933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.88077425D-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= 2.53712702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 -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 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.437619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977016 7.926747 6.671591 2 9 0 -1.995462 10.816306 2.821826 3 9 0 2.361775 9.384828 -0.060053 4 8 0 1.085295 8.420429 4.463549 5 7 0 1.126593 11.194105 5.091342 6 7 0 2.136262 10.915672 5.946897 7 7 0 2.712315 12.610431 4.572612 8 7 0 -0.491014 7.381827 6.489713 9 7 0 3.766940 4.254439 11.993180 10 6 0 3.059204 11.788187 5.596756 11 6 0 1.491627 12.203742 4.282788 12 6 0 -0.102505 10.427931 5.113351 13 6 0 -0.055455 9.191598 4.176692 14 6 0 -1.349969 8.337172 4.372016 15 6 0 -1.364811 7.114934 3.443278 16 6 0 -1.476354 7.878740 5.801885 17 6 0 -2.193037 7.230500 8.033378 18 6 0 -0.873617 7.014390 7.765432 19 6 0 2.984409 4.723176 11.281002 20 6 0 0.121735 6.432064 8.682927 21 6 0 -0.114329 6.373240 10.060591 22 6 0 0.817863 5.811669 10.914940 23 6 0 2.013770 5.303439 10.398950 24 6 0 2.264833 5.364352 9.025758 25 6 0 1.323518 5.925093 8.179369 26 6 0 0.066498 9.650688 2.727067 27 6 0 1.175789 9.299301 1.962186 28 6 0 1.278319 9.739978 0.654531 29 6 0 0.313160 10.529158 0.055918 30 6 0 -0.798741 10.887131 0.807618 31 6 0 -0.898468 10.445643 2.113519 32 1 0 4.014129 11.838640 6.100823 33 1 0 0.844456 12.606690 3.517254 34 1 0 0.922080 7.982235 5.321104 35 1 0 -2.207823 8.970853 4.138295 36 1 0 -2.743231 7.005180 8.934105 37 1 0 -1.027566 6.784301 10.475242 38 1 0 0.628392 5.772068 11.981174 39 1 0 3.192631 4.970600 8.627385 40 1 0 1.512963 5.967301 7.114083 41 1 0 1.952783 8.684011 2.394449 42 1 0 0.432511 10.852802 -0.970792 43 1 0 -1.588967 11.502890 0.395278 44 1 0 -0.928839 11.082237 4.836478 45 1 0 -0.243732 10.104461 6.143918 46 1 0 -0.480503 6.499502 3.616460 47 1 0 -2.253844 6.508290 3.627322 48 1 0 -1.373923 7.424037 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912605 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649897 4.233975 4.798171 0.000000 5 N 5.478360 3.878229 5.597859 2.844136 0.000000 6 N 5.966949 5.181418 6.203046 3.087246 1.352380 7 N 7.662317 5.333601 5.655880 4.496132 2.188510 8 N 2.551514 5.245227 7.419559 2.769258 4.370991 9 N 9.342703 12.664008 13.174817 9.013436 10.137345 10 C 7.245823 5.847601 6.185631 4.064759 2.084073 11 C 6.630825 4.027305 5.250115 3.809362 1.344015 12 C 4.116655 2.997533 5.824504 2.421400 1.448513 13 C 4.044736 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994304 5.875191 2.438405 3.848747 15 C 3.698682 3.805795 5.595819 2.957751 5.055971 16 C 1.735132 4.216577 7.166718 2.940513 4.274558 17 C 1.718676 6.329085 9.533681 4.990699 5.948587 18 C 2.540310 6.336588 8.793461 4.088608 5.349917 19 C 8.188292 11.553484 12.277548 7.984608 9.145287 20 C 3.985199 7.619488 9.496119 4.762897 6.048657 21 C 4.700392 8.699380 10.845653 6.079223 7.033780 22 C 6.072946 9.922685 11.644810 6.964021 7.936008 23 C 6.758912 10.192078 11.232523 6.768063 7.978579 24 C 6.291657 9.293153 9.936075 5.616464 7.124692 25 C 4.977410 7.977647 8.996434 4.482273 6.110415 26 C 5.272023 2.370511 3.620362 2.359418 3.015913 27 C 6.427145 3.618994 2.345918 2.652814 3.658458 28 C 7.589512 4.071031 1.345600 4.035726 4.671488 29 C 7.833578 3.614200 2.349418 4.946731 5.143863 30 C 6.920617 2.343969 3.605362 4.795836 4.706531 31 C 5.607247 1.357382 4.059424 3.682316 3.678111 32 H 8.031488 6.921862 6.834315 4.789875 3.126075 33 H 6.815817 3.428444 5.047749 4.298634 2.133718 34 H 4.126723 4.773929 5.744287 0.976756 3.226565 35 H 2.845945 2.276815 6.219222 3.354606 4.119403 36 H 2.454162 7.241809 10.612195 6.053628 6.876733 37 H 4.424173 8.704520 11.368501 6.578872 7.285132 38 H 6.770028 10.780658 12.690460 7.983562 8.781598 39 H 7.115369 9.736175 9.779944 5.803423 7.450109 40 H 4.918856 7.365145 7.991758 3.636766 5.617850 41 H 6.570412 4.507546 2.585150 2.259023 3.775764 42 H 8.865252 4.503370 2.589682 5.989543 6.111277 43 H 7.355786 2.554364 4.505760 5.762298 5.433473 44 H 4.185665 2.295044 6.138840 3.358725 2.074191 45 H 3.534363 3.822509 6.767259 2.725054 2.042800 46 H 4.195644 4.643419 5.469954 2.619016 5.176614 47 H 3.435487 4.390283 6.570780 3.937690 5.960501 48 H 4.593111 3.474833 4.882228 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436811 6.424554 0.000000 9 N 9.142684 11.224957 7.628818 0.000000 10 C 1.317460 1.358414 5.728650 9.908203 0.000000 11 C 2.200894 1.318890 5.661471 11.305689 2.087221 12 C 2.438190 3.602626 3.365125 10.020811 3.475684 13 C 3.302980 4.416528 2.969015 10.004185 4.296505 14 C 4.613320 5.899418 2.476919 10.046571 5.731518 15 C 5.742058 6.935332 3.180491 10.373916 6.785917 16 C 4.721756 6.437776 1.300355 8.885933 5.991422 17 C 6.056132 8.061206 2.302756 7.749728 7.368560 18 C 5.252280 7.373512 1.381613 6.857546 6.554340 19 C 8.216996 10.357863 6.488716 1.157267 9.068110 20 C 5.625559 7.859898 2.467326 5.383989 6.844064 21 C 6.528501 8.775556 3.729652 4.825812 7.701868 22 C 7.243650 9.488795 4.874545 3.504942 8.308156 23 C 7.164700 9.371569 5.086823 2.591442 8.136704 24 C 6.349257 8.516831 4.253989 3.506255 7.324939 25 C 5.527238 7.722124 2.875680 4.827685 6.637647 26 C 4.031304 4.377951 4.429002 11.343440 4.664794 27 C 4.406028 4.487629 5.191670 11.523260 4.790814 28 C 5.488848 5.064306 6.537642 12.839366 5.638466 29 C 6.178732 5.521609 7.207365 13.921168 6.310848 30 C 5.918382 5.428854 6.683417 13.782411 6.215423 31 C 4.911752 4.875572 5.357618 12.558055 5.440454 32 H 2.098082 2.150770 6.349074 9.607345 1.080977 33 H 3.229779 2.145388 6.157775 12.253258 3.146329 34 H 3.235878 5.018503 1.929501 8.155139 4.373620 35 H 5.091605 6.135382 3.316866 10.938078 6.148663 36 H 6.929994 8.955693 3.345055 7.701093 8.226986 37 H 6.898112 9.097887 4.065633 5.629531 8.095690 38 H 8.071111 10.295277 5.830997 3.486233 9.102929 39 H 6.606422 8.662500 4.894170 3.488738 7.462038 40 H 5.122225 7.213092 2.531135 5.640913 6.210946 41 H 4.199268 4.553905 4.943583 10.726038 4.595089 42 H 7.124685 6.246286 8.280079 14.923852 7.134925 43 H 6.711381 6.097359 7.438468 14.687992 6.981566 44 H 3.264295 3.957651 4.076508 10.949317 4.120785 45 H 2.522153 4.181758 2.755624 9.193591 3.747493 46 H 5.637460 6.960730 3.005693 9.656631 6.664930 47 H 6.639163 7.924168 3.473316 10.550700 7.744964 48 H 6.092312 6.951998 4.187296 11.338685 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387880 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895760 3.918993 2.562195 1.535135 0.000000 16 C 5.460972 2.976561 2.526619 1.506870 2.481707 17 C 7.237183 4.808373 4.825888 3.916766 4.665655 18 C 6.682257 4.390947 4.276527 3.673137 4.351138 19 C 10.351920 8.950597 8.926297 8.920867 9.277184 20 C 7.385803 5.362752 5.287019 4.937540 5.489085 21 C 8.364021 6.396549 6.524329 6.143592 6.775150 22 C 9.235691 7.470970 7.588846 7.340811 7.892294 23 C 9.235488 7.660065 7.623382 7.539377 7.942147 24 C 8.358879 6.822833 6.598862 6.600134 6.884980 25 C 7.391416 5.631124 5.347246 5.240381 5.574352 26 C 3.312000 2.515356 1.525467 2.537235 2.998608 27 C 3.731049 3.582971 2.536060 3.621109 3.663296 28 C 4.390887 4.718159 3.805955 4.763975 4.653396 29 C 4.696749 5.075495 4.348072 5.118546 5.093792 30 C 4.365325 4.385766 3.844213 4.417135 4.636443 31 C 3.675487 3.103686 2.557340 3.122549 3.616539 32 H 3.130745 4.462273 5.222128 6.634953 7.636029 33 H 1.080389 2.862036 3.592708 4.875952 5.919942 34 H 4.384473 2.659768 1.930754 2.487761 3.083555 35 H 4.915118 2.739740 2.163999 1.091829 2.153636 36 H 8.160503 5.769473 5.885367 4.952579 5.662268 37 H 8.605996 6.548409 6.812622 6.305928 7.047807 38 H 10.068601 8.329361 8.548143 8.270003 8.869714 39 H 8.607396 7.279342 6.940861 7.076523 7.227961 40 H 6.849078 5.148775 4.635114 4.618614 4.803484 41 H 4.020820 3.828563 2.732591 3.865131 3.816867 42 H 5.526923 6.122381 5.430866 6.168568 6.056899 43 H 5.009391 5.062146 4.689651 5.088550 5.347401 44 H 2.724519 1.089772 2.184636 2.815753 4.227360 45 H 3.298827 1.089333 2.176866 2.736185 4.181811 46 H 6.072203 4.220915 2.782428 2.168840 1.091215 47 H 6.848093 4.711702 3.512103 2.171720 1.091911 48 H 5.883366 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027460 2.501069 3.716758 1.398980 22 C 5.973235 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160342 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254578 5.763594 10.293900 6.770144 27 C 4.878026 7.244881 6.564949 10.538138 7.382441 28 C 6.127616 8.532009 7.913569 11.874381 8.759858 29 C 6.575957 8.988996 8.555621 12.916946 9.552387 30 C 5.869606 8.217459 7.963348 12.727857 9.094800 31 C 4.530672 6.859868 6.611977 11.483297 7.765742 32 H 6.776103 7.968603 7.066426 8.861400 7.144862 33 H 5.741011 7.650174 7.229980 11.269648 8.082852 34 H 2.448335 4.198273 3.183708 7.098947 3.787537 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932504 37 H 4.820734 2.742283 2.723915 4.581859 2.158092 38 H 6.859419 5.066811 4.644553 2.672308 3.401577 39 H 6.183862 5.870725 4.631891 2.673248 3.401376 40 H 3.783051 4.021842 2.686339 4.590884 2.147741 41 H 4.900822 7.148289 6.294730 9.783827 6.925962 42 H 7.639238 10.054335 9.631251 13.935241 10.622325 43 H 6.509881 8.772616 8.658957 13.615406 9.865338 44 H 3.390307 5.162775 5.012904 9.863217 6.125600 45 H 2.567134 3.953417 3.546069 8.109794 4.479579 46 H 2.769494 4.793360 4.199241 8.596869 5.102580 47 H 2.685396 4.465268 4.391483 9.444826 5.586442 48 H 3.436861 5.699096 5.407457 10.257640 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034609 9.074353 9.030406 7.929620 6.722184 27 C 8.706917 9.614753 9.372732 8.158670 7.075342 28 C 10.087039 10.996345 10.732076 9.497197 8.436740 29 C 10.841950 11.850223 11.712324 10.532915 9.391949 30 C 10.318001 11.425046 11.449082 10.364575 9.136111 31 C 8.964111 10.093786 10.177021 9.143579 7.884614 32 H 7.911670 8.349624 8.073672 7.316535 6.821274 33 H 9.087927 10.044838 10.102599 9.209373 8.161406 34 H 5.111335 6.001101 5.843993 4.730831 3.544385 35 H 6.797345 8.065862 8.394496 7.543129 6.170681 36 H 2.929068 4.246123 5.260299 5.270808 4.274887 37 H 1.083932 2.131890 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269362 9.062955 8.689305 7.422383 6.439946 42 H 11.918763 12.916351 12.750170 11.550390 10.430803 43 H 11.041111 12.200250 12.307979 11.270254 10.009319 44 H 7.080214 8.232712 8.543684 7.774562 6.545546 45 H 5.411015 6.505205 6.800840 6.088229 4.905757 46 H 6.455761 7.444909 7.324898 6.171381 4.940099 47 H 6.781056 7.939146 8.094390 7.132332 5.818829 48 H 7.837398 8.942190 8.944729 7.837490 6.554495 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634994 5.624298 6.446017 7.207828 7.217140 33 H 3.157144 3.669718 4.074488 4.071763 3.605427 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761571 4.036354 4.988121 5.044748 4.092804 36 H 7.308940 8.320418 9.602256 10.029066 9.213598 37 H 8.333509 9.146154 10.511874 11.152750 10.504691 38 H 10.049771 10.635841 12.019132 12.842936 12.371294 39 H 8.154121 8.199401 9.485671 10.614093 10.587027 40 H 5.908089 6.144750 7.484247 8.489273 8.325876 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983701 4.915474 4.970133 4.035679 45 H 3.460783 4.488898 5.708139 6.128152 5.421873 46 H 3.319669 3.649493 4.729393 5.435576 5.219402 47 H 4.008630 4.724914 5.635377 5.959180 5.407616 48 H 2.672429 3.194763 3.928534 4.238826 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478630 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004057 4.964421 0.000000 35 H 2.826506 7.126599 4.787631 3.488939 0.000000 36 H 7.858774 8.777912 8.578501 5.238599 5.210598 37 H 9.129103 8.372609 9.263816 5.639265 6.806682 38 H 11.024709 9.101925 10.881024 7.023363 8.932361 39 H 9.441591 7.363990 9.483524 5.015660 8.082008 40 H 7.132754 6.461822 7.580604 2.761137 5.632129 41 H 3.363317 5.285644 4.228059 3.181217 4.520389 42 H 3.383823 7.987966 4.836153 6.933093 6.051105 43 H 2.132349 8.003790 4.109337 6.554703 4.561181 44 H 2.796549 5.157872 2.684936 3.642908 2.565386 45 H 4.097463 4.597675 3.787435 2.557339 3.027415 46 H 4.243295 7.408116 6.250048 2.659238 3.059987 47 H 4.430733 8.591760 6.841203 3.889461 2.515438 48 H 3.071871 7.889220 5.747744 3.759642 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316764 0.000000 38 H 4.708825 2.456551 0.000000 39 H 6.282360 4.951177 4.297158 0.000000 40 H 4.743929 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819898 10.106370 7.360444 5.463414 42 H 11.090380 12.235041 13.914224 11.590667 9.507928 43 H 9.719737 11.143874 13.114571 11.545652 9.241594 44 H 6.058462 7.090674 9.037120 8.289125 6.108392 45 H 4.861911 5.513459 7.321461 6.658283 4.598183 46 H 5.801121 6.886457 8.469194 6.398346 4.060851 47 H 5.352416 6.962324 8.867703 7.551769 5.161299 48 H 6.692318 8.111156 9.929700 8.105138 5.719194 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969113 4.509654 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490884 6.389655 6.052982 4.763498 4.409063 47 H 4.893818 6.872695 5.986168 4.913115 4.827655 48 H 3.557318 5.134213 4.548547 4.419579 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751553027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2739. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3001 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1101 309. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 0.000000382 -0.000000007 2 9 0.000000291 0.000000818 0.000000456 3 9 -0.000000047 0.000000589 0.000000068 4 8 -0.000000076 0.000000079 -0.000000035 5 7 0.000000370 -0.000000122 0.000000461 6 7 0.000000477 -0.000000407 0.000000216 7 7 0.000000664 -0.000000172 0.000000673 8 7 -0.000000161 -0.000000142 -0.000000153 9 7 -0.000000439 -0.000001696 -0.000000779 10 6 0.000000559 -0.000000501 0.000000489 11 6 0.000000593 0.000000012 0.000000560 12 6 0.000000247 0.000000111 0.000000323 13 6 0.000000133 0.000000338 0.000000088 14 6 -0.000000088 0.000000404 0.000000062 15 6 -0.000000276 0.000000624 -0.000000175 16 6 -0.000000232 0.000000304 -0.000000085 17 6 -0.000000123 0.000000026 -0.000000147 18 6 -0.000000140 -0.000000183 -0.000000195 19 6 -0.000000578 -0.000001309 -0.000000863 20 6 -0.000000236 -0.000000491 -0.000000343 21 6 -0.000000181 -0.000000698 -0.000000329 22 6 -0.000000145 -0.000001026 -0.000000493 23 6 -0.000000360 -0.000001114 -0.000000537 24 6 -0.000000437 -0.000000930 -0.000000517 25 6 -0.000000294 -0.000000643 -0.000000458 26 6 0.000000098 0.000000495 0.000000179 27 6 -0.000000025 0.000000470 0.000000101 28 6 0.000000053 0.000000623 0.000000226 29 6 0.000000153 0.000000909 0.000000317 30 6 0.000000231 0.000000973 0.000000405 31 6 0.000000235 0.000000717 0.000000438 32 1 0.000000561 -0.000000710 0.000000408 33 1 0.000000590 0.000000239 0.000000656 34 1 -0.000000079 -0.000000099 -0.000000102 35 1 0.000000028 0.000000631 0.000000161 36 1 -0.000000129 -0.000000055 -0.000000130 37 1 -0.000000128 -0.000000579 -0.000000238 38 1 -0.000000234 -0.000001109 -0.000000492 39 1 -0.000000506 -0.000001014 -0.000000698 40 1 -0.000000385 -0.000000481 -0.000000472 41 1 -0.000000084 0.000000251 -0.000000037 42 1 0.000000166 0.000001057 0.000000378 43 1 0.000000310 0.000001167 0.000000550 44 1 0.000000404 0.000000297 0.000000480 45 1 0.000000306 0.000000001 0.000000275 46 1 -0.000000416 0.000000444 -0.000000316 47 1 -0.000000399 0.000000729 -0.000000252 48 1 -0.000000287 0.000000791 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001696 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000047 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 36 41 DE= -5.91D-12 DEPred=-1.44D-12 R= 4.11D+00 Trust test= 4.11D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00265 0.00314 0.00362 0.00418 0.00785 Eigenvalues --- 0.00993 0.01105 0.01281 0.01487 0.01646 Eigenvalues --- 0.01815 0.01893 0.02033 0.02115 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02222 0.02230 Eigenvalues --- 0.02237 0.02240 0.02259 0.02264 0.02272 Eigenvalues --- 0.02288 0.02297 0.02307 0.02343 0.02433 Eigenvalues --- 0.02477 0.02517 0.02681 0.03282 0.04419 Eigenvalues --- 0.04756 0.04958 0.05173 0.05463 0.05530 Eigenvalues --- 0.05612 0.05985 0.06693 0.06922 0.07282 Eigenvalues --- 0.07373 0.08490 0.08554 0.09550 0.12724 Eigenvalues --- 0.15193 0.15620 0.15817 0.15979 0.15987 Eigenvalues --- 0.15994 0.16001 0.16001 0.16006 0.16014 Eigenvalues --- 0.16033 0.16094 0.16283 0.17346 0.17604 Eigenvalues --- 0.18936 0.19413 0.20945 0.22032 0.22130 Eigenvalues --- 0.22718 0.23056 0.23303 0.23459 0.23851 Eigenvalues --- 0.24134 0.24552 0.24826 0.24984 0.25003 Eigenvalues --- 0.25130 0.25555 0.25805 0.25960 0.26715 Eigenvalues --- 0.27887 0.29436 0.29656 0.30320 0.31326 Eigenvalues --- 0.32919 0.33709 0.34116 0.34592 0.34694 Eigenvalues --- 0.34790 0.34952 0.35024 0.35179 0.35516 Eigenvalues --- 0.35539 0.35572 0.35597 0.35612 0.35748 Eigenvalues --- 0.35845 0.35953 0.36072 0.36296 0.36570 Eigenvalues --- 0.38671 0.40525 0.40865 0.42485 0.42739 Eigenvalues --- 0.43238 0.43660 0.46088 0.46175 0.46613 Eigenvalues --- 0.47089 0.47290 0.47672 0.47759 0.47901 Eigenvalues --- 0.48555 0.49256 0.49924 0.51538 0.52228 Eigenvalues --- 0.52775 0.53099 0.54019 0.56102 0.59914 Eigenvalues --- 0.64685 0.67368 1.30987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.14837226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65452711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 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0.00000 3.14159 D85 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D86 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D87 -3.11735 0.00000 0.00000 0.00000 0.00000 -3.11735 D88 0.01518 0.00000 0.00000 0.00000 0.00000 0.01518 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D92 -3.13175 0.00000 0.00000 0.00000 0.00000 -3.13175 D93 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D94 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D95 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D100 0.00407 0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D102 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D103 -0.00005 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0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.020107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977000 7.926794 6.671605 2 9 0 -1.995466 10.816288 2.821820 3 9 0 2.361793 9.384845 -0.060044 4 8 0 1.085304 8.420436 4.463555 5 7 0 1.126575 11.194119 5.091338 6 7 0 2.136255 10.915694 5.946883 7 7 0 2.712272 12.610475 4.572611 8 7 0 -0.491013 7.381811 6.489709 9 7 0 3.766921 4.254386 11.993168 10 6 0 3.059180 11.788226 5.596745 11 6 0 1.491589 12.203770 4.282792 12 6 0 -0.102513 10.427929 5.113351 13 6 0 -0.055450 9.191597 4.176693 14 6 0 -1.349959 8.337160 4.372013 15 6 0 -1.364784 7.114917 3.443283 16 6 0 -1.476348 7.878740 5.801885 17 6 0 -2.193024 7.230545 8.033393 18 6 0 -0.873611 7.014400 7.765436 19 6 0 2.984395 4.723134 11.280993 20 6 0 0.121736 6.432061 8.682927 21 6 0 -0.114308 6.373276 10.060597 22 6 0 0.817880 5.811692 10.914942 23 6 0 2.013761 5.303411 10.398944 24 6 0 2.264803 5.364284 9.025747 25 6 0 1.323493 5.925039 8.179361 26 6 0 0.066504 9.650687 2.727068 27 6 0 1.175800 9.299309 1.962191 28 6 0 1.278331 9.739986 0.654536 29 6 0 0.313168 10.529158 0.055919 30 6 0 -0.798739 10.887122 0.807615 31 6 0 -0.898467 10.445633 2.113516 32 1 0 4.014109 11.838690 6.100806 33 1 0 0.844407 12.606714 3.517265 34 1 0 0.922086 7.982233 5.321104 35 1 0 -2.207817 8.970832 4.138281 36 1 0 -2.743213 7.005249 8.934129 37 1 0 -1.027524 6.784378 10.475254 38 1 0 0.628425 5.772122 11.981180 39 1 0 3.192581 4.970491 8.627367 40 1 0 1.512922 5.967218 7.114071 41 1 0 1.952798 8.684025 2.394457 42 1 0 0.432519 10.852801 -0.970791 43 1 0 -1.588968 11.502874 0.395272 44 1 0 -0.928856 11.082225 4.836481 45 1 0 -0.243732 10.104458 6.143918 46 1 0 -0.480474 6.499491 3.616477 47 1 0 -2.253815 6.508268 3.627322 48 1 0 -1.373887 7.424013 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912579 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649890 4.233975 4.798172 0.000000 5 N 5.478320 3.878223 5.597854 2.844140 0.000000 6 N 5.966919 5.181411 6.203027 3.087243 1.352380 7 N 7.662275 5.333589 5.655884 4.496148 2.188510 8 N 2.551514 5.245228 7.419562 2.769263 4.371010 9 N 9.342702 12.664016 13.174821 9.013441 10.137385 10 C 7.245789 5.847591 6.185617 4.064766 2.084073 11 C 6.630780 4.027294 5.250125 3.809377 1.344015 12 C 4.116614 2.997534 5.824503 2.421399 1.448513 13 C 4.044721 2.870360 4.881634 1.406520 2.498771 14 C 2.846715 2.994304 5.875192 2.438406 3.848749 15 C 3.698709 3.805802 5.595824 2.957747 5.055972 16 C 1.735131 4.216570 7.166720 2.940514 4.274555 17 C 1.718676 6.329066 9.533681 4.990693 5.948558 18 C 2.540310 6.336581 8.793463 4.088607 5.349916 19 C 8.188291 11.553490 12.277552 7.984613 9.145325 20 C 3.985199 7.619487 9.496122 4.762899 6.048670 21 C 4.700392 8.699368 10.845644 6.079212 7.033765 22 C 6.072946 9.922678 11.644802 6.964012 7.936005 23 C 6.758912 10.192082 11.232527 6.768067 7.978611 24 C 6.291656 9.293167 9.936092 5.616483 7.124754 25 C 4.977408 7.977660 8.996451 4.482294 6.110472 26 C 5.272010 2.370511 3.620362 2.359419 3.015909 27 C 6.427140 3.618994 2.345917 2.652815 3.658455 28 C 7.589507 4.071031 1.345600 4.035727 4.671482 29 C 7.833569 3.614200 2.349418 4.946731 5.143855 30 C 6.920602 2.343969 3.605361 4.795837 4.706523 31 C 5.607230 1.357382 4.059424 3.682316 3.678104 32 H 8.031459 6.921852 6.834294 4.789880 3.126075 33 H 6.815766 3.428432 5.047776 4.298654 2.133718 34 H 4.126717 4.773929 5.744287 0.976756 3.226581 35 H 2.845942 2.276812 6.219218 3.354606 4.119404 36 H 2.454163 7.241786 10.612196 6.053621 6.876695 37 H 4.424174 8.704497 11.368483 6.578849 7.285088 38 H 6.770029 10.780645 12.690446 7.983546 8.781579 39 H 7.115368 9.736198 9.779971 5.803453 7.450196 40 H 4.918853 7.365167 7.991788 3.636808 5.617937 41 H 6.570411 4.507546 2.585150 2.259024 3.775763 42 H 8.865244 4.503370 2.589682 5.989544 6.111270 43 H 7.355769 2.554364 4.505760 5.762298 5.433465 44 H 4.185609 2.295046 6.138845 3.358725 2.074191 45 H 3.534321 3.822514 6.767256 2.725049 2.042799 46 H 4.195669 4.643428 5.469969 2.619013 5.176616 47 H 3.435530 4.390287 6.570784 3.937688 5.960502 48 H 4.593136 3.474846 4.882228 3.363338 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436837 6.424580 0.000000 9 N 9.142737 11.225024 7.628817 0.000000 10 C 1.317460 1.358414 5.728678 9.908273 0.000000 11 C 2.200894 1.318890 5.661491 11.305739 2.087221 12 C 2.438190 3.602627 3.365134 10.020830 3.475685 13 C 3.302976 4.416533 2.969020 10.004192 4.296505 14 C 4.613322 5.899422 2.476917 10.046567 5.731522 15 C 5.742055 6.935339 3.180475 10.373889 6.785918 16 C 4.721759 6.437776 1.300356 8.885933 5.991425 17 C 6.056112 8.061177 2.302756 7.749728 7.368538 18 C 5.252287 7.373517 1.381612 6.857546 6.554349 19 C 8.217047 10.357923 6.488715 1.157267 9.068174 20 C 5.625583 7.859922 2.467325 5.383989 6.844093 21 C 6.528493 8.775545 3.729650 4.825812 7.701862 22 C 7.243656 9.488800 4.874543 3.504942 8.308165 23 C 7.164745 9.371620 5.086822 2.591442 8.136759 24 C 6.349336 8.516920 4.253989 3.506254 7.325034 25 C 5.527312 7.722203 2.875682 4.827685 6.637732 26 C 4.031293 4.377952 4.429005 11.343446 4.664787 27 C 4.406012 4.487634 5.191674 11.523266 4.790805 28 C 5.488830 5.064307 6.537645 12.839371 5.638452 29 C 6.178714 5.521602 7.207368 13.921174 6.310831 30 C 5.918368 5.428843 6.683419 13.782417 6.215408 31 C 4.911741 4.875564 5.357620 12.558061 5.440442 32 H 2.098082 2.150770 6.349105 9.607429 1.080977 33 H 3.229779 2.145388 6.157790 12.253302 3.146329 34 H 3.235892 5.018529 1.929506 8.155144 4.373641 35 H 5.091609 6.135382 3.316868 10.938080 6.148665 36 H 6.929965 8.955652 3.345055 7.701092 8.226954 37 H 6.898073 9.097839 4.065629 5.629532 8.095647 38 H 8.071098 10.295260 5.830995 3.486233 9.102917 39 H 6.606531 8.662627 4.894171 3.488737 7.462170 40 H 5.122332 7.213205 2.531138 5.640913 6.211066 41 H 4.199254 4.553917 4.943588 10.726043 4.595084 42 H 7.124667 6.246278 8.280081 14.923858 7.134907 43 H 6.711368 6.097345 7.438469 14.687999 6.981550 44 H 3.264296 3.957649 4.076510 10.949332 4.120785 45 H 2.522155 4.181757 2.755635 9.193607 3.747493 46 H 5.637456 6.960743 3.005671 9.656594 6.664933 47 H 6.639163 7.924174 3.473299 10.550669 7.744967 48 H 6.092304 6.952002 4.187281 11.338656 6.995586 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387886 1.551793 0.000000 14 C 4.799274 2.544999 1.563319 0.000000 15 C 5.895767 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976553 2.526617 1.506870 2.481708 17 C 7.237150 4.808341 4.825876 3.916766 4.665668 18 C 6.682256 4.390938 4.276523 3.673135 4.351133 19 C 10.351966 8.950614 8.926303 8.920864 9.277159 20 C 7.385818 5.362754 5.287020 4.937537 5.489072 21 C 8.364006 6.396530 6.524318 6.143587 6.775143 22 C 9.235690 7.470959 7.588838 7.340806 7.892282 23 C 9.235526 7.660079 7.623387 7.539373 7.942125 24 C 8.358950 6.822868 6.598880 6.600132 6.884949 25 C 7.391480 5.631158 5.347265 5.240380 5.574324 26 C 3.312005 2.515356 1.525467 2.537236 2.998613 27 C 3.731059 3.582970 2.536059 3.621110 3.663301 28 C 4.390894 4.718159 3.805955 4.763976 4.653402 29 C 4.696749 5.075495 4.348072 5.118546 5.093800 30 C 4.365320 4.385766 3.844212 4.417135 4.636451 31 C 3.675482 3.103686 2.557339 3.122549 3.616546 32 H 3.130745 4.462274 5.222128 6.634957 7.636029 33 H 1.080389 2.862036 3.592717 4.875954 5.919952 34 H 4.384496 2.659774 1.930755 2.487758 3.083541 35 H 4.915117 2.739744 2.164000 1.091829 2.153636 36 H 8.160460 5.769435 5.885353 4.952579 5.662286 37 H 8.605947 6.548368 6.812599 6.305922 7.047809 38 H 10.068581 8.329339 8.548129 8.269997 8.869706 39 H 8.607498 7.279395 6.940889 7.076523 7.227923 40 H 6.849174 5.148831 4.635148 4.618614 4.803445 41 H 4.020836 3.828562 2.732591 3.865133 3.816869 42 H 5.526922 6.122381 5.430866 6.168568 6.056907 43 H 5.009381 5.062146 4.689651 5.088550 5.347410 44 H 2.724516 1.089772 2.184636 2.815748 4.227359 45 H 3.298824 1.089333 2.176865 2.736189 4.181811 46 H 6.072216 4.220914 2.782431 2.168840 1.091215 47 H 6.848098 4.711701 3.512104 2.171720 1.091911 48 H 5.883372 4.244958 2.833853 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473644 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402500 3.771875 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160343 3.753871 2.487028 3.717968 1.398167 26 C 3.869714 6.254569 5.763591 10.293905 6.770145 27 C 4.878027 7.244878 6.564949 10.538142 7.382443 28 C 6.127617 8.532006 7.913569 11.874385 8.759860 29 C 6.575956 8.988990 8.555619 12.916951 9.552388 30 C 5.869603 8.217448 7.963344 12.727862 9.094800 31 C 4.530668 6.859855 6.611973 11.483302 7.765742 32 H 6.776110 7.968587 7.066440 8.861477 7.144897 33 H 5.741004 7.650137 7.229974 11.269687 8.082862 34 H 2.448335 4.198268 3.183707 7.098952 3.787539 35 H 2.120210 4.266229 4.331741 9.798996 5.703156 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742287 2.723915 4.581859 2.158092 38 H 6.859417 5.066813 4.644553 2.672308 3.401577 39 H 6.183863 5.870723 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686337 4.590884 2.147740 41 H 4.900825 7.148289 6.294732 9.783832 6.925965 42 H 7.639237 10.054329 9.631249 13.935246 10.622326 43 H 6.509876 8.772603 8.658952 13.615411 9.865337 44 H 3.390290 5.162733 5.012887 9.863230 6.125596 45 H 2.567128 3.953382 3.546058 8.109808 4.479580 46 H 2.769494 4.793372 4.199232 8.596834 5.102560 47 H 2.685400 4.465293 4.391483 9.444798 5.586430 48 H 3.436862 5.699108 5.407452 10.257613 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034598 9.074345 9.030410 7.929636 6.722201 27 C 8.706907 9.614745 9.372736 8.158687 7.075360 28 C 10.087029 10.996337 10.732080 9.497213 8.436756 29 C 10.841940 11.850215 11.712327 10.532930 9.391964 30 C 10.317990 11.425038 11.449086 10.364590 9.136125 31 C 8.964100 10.093778 10.177025 9.143595 7.884628 32 H 7.911669 8.349640 8.073739 7.316644 6.821369 33 H 9.087908 10.044833 10.102631 9.209435 8.161462 34 H 5.111325 6.001094 5.843997 4.730848 3.544405 35 H 6.797345 8.065863 8.394498 7.543132 6.170684 36 H 2.929072 4.246125 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269352 9.062947 8.689309 7.422401 6.439965 42 H 11.918753 12.916344 12.750174 11.550405 10.430818 43 H 11.041100 12.200243 12.307983 11.270268 10.009332 44 H 7.080189 8.232697 8.543693 7.774590 6.545571 45 H 5.410992 6.505192 6.800851 6.088262 4.905789 46 H 6.455748 7.444890 7.324867 6.171340 4.940061 47 H 6.781057 7.939139 8.094365 7.132293 5.818793 48 H 7.837390 8.942177 8.944706 7.837459 6.554467 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634984 5.624285 6.445998 7.207807 7.217122 33 H 3.157157 3.669742 4.074511 4.071777 3.605430 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761568 4.036351 4.988117 5.044743 4.092799 36 H 7.308930 8.320414 9.602252 10.029058 9.213584 37 H 8.333487 9.146133 10.511854 11.152729 10.504670 38 H 10.049757 10.635827 12.019118 12.842922 12.371280 39 H 8.154148 8.199429 9.485698 10.614119 10.587052 40 H 5.908119 6.144782 7.484277 8.489300 8.325900 41 H 2.145500 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736725 3.983705 4.915480 4.970138 4.035685 45 H 3.460783 4.488895 5.708137 6.128152 5.421875 46 H 3.319679 3.649505 4.729408 5.435592 5.219416 47 H 4.008633 4.724917 5.635381 5.959185 5.407621 48 H 2.672432 3.194763 3.928537 4.238833 3.853487 31 32 33 34 35 31 C 0.000000 32 H 6.478617 0.000000 33 H 3.111011 4.160716 0.000000 34 H 4.435242 5.004078 4.964444 0.000000 35 H 2.826502 7.126603 4.787627 3.488938 0.000000 36 H 7.858759 8.777885 8.578452 5.238593 5.210597 37 H 9.129080 8.372570 9.263765 5.639246 6.806680 38 H 11.024695 9.101917 10.881000 7.023350 8.932361 39 H 9.441616 7.364141 9.483616 5.015686 8.082012 40 H 7.132780 6.461952 7.580689 2.761178 5.632133 41 H 3.363317 5.285634 4.228087 3.181217 4.520387 42 H 3.383823 7.987943 4.836166 6.933093 6.051099 43 H 2.132349 8.003772 4.109333 6.554703 4.561176 44 H 2.796553 5.157873 2.684931 3.642911 2.565386 45 H 4.097465 4.597676 3.787432 2.557342 3.027427 46 H 4.243306 7.408117 6.250066 2.659220 3.059987 47 H 4.430737 8.591763 6.841209 3.889450 2.515436 48 H 3.071881 7.889213 5.747757 3.759625 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708829 2.456551 0.000000 39 H 6.282355 4.951177 4.297158 0.000000 40 H 4.743923 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819879 10.106355 7.360473 5.463450 42 H 11.090372 12.235021 13.914210 11.590692 9.507953 43 H 9.719721 11.143853 13.114558 11.545676 9.241616 44 H 6.058411 7.090627 9.037093 8.289171 6.108436 45 H 4.861869 5.513414 7.321436 6.658332 4.598237 46 H 5.801137 6.886453 8.469178 6.398296 4.060801 47 H 5.352448 6.962341 8.867704 7.551718 5.161246 48 H 6.692336 8.111156 9.929690 8.105099 5.719157 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474234 5.969119 4.509660 0.000000 45 H 4.571743 7.185848 6.067303 1.770541 0.000000 46 H 3.490893 6.389671 6.052996 4.763497 4.409058 47 H 4.893820 6.872700 5.986172 4.913112 4.827657 48 H 3.557312 5.134220 4.548560 4.419583 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772171 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301524 0.0724436 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750953140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000011 0.000015 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1331 709. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000151 0.000000308 0.000000034 2 9 0.000000250 0.000000861 0.000000481 3 9 -0.000000002 0.000000560 0.000000064 4 8 -0.000000003 -0.000000011 -0.000000089 5 7 0.000000418 -0.000000210 0.000000545 6 7 0.000000357 -0.000000390 0.000000391 7 7 0.000000888 -0.000000382 0.000000600 8 7 -0.000000144 0.000000122 -0.000000248 9 7 -0.000000393 -0.000001706 -0.000000745 10 6 0.000000487 -0.000000249 0.000000347 11 6 0.000000407 0.000000010 0.000000518 12 6 0.000000405 0.000000321 0.000000339 13 6 -0.000000108 0.000000108 0.000000173 14 6 -0.000000038 0.000000638 -0.000000070 15 6 -0.000000416 0.000000566 -0.000000217 16 6 0.000000109 0.000000138 -0.000000017 17 6 -0.000000048 -0.000000076 -0.000000118 18 6 -0.000000264 -0.000000212 -0.000000016 19 6 -0.000000579 -0.000001331 -0.000000856 20 6 -0.000000259 -0.000000488 -0.000000497 21 6 -0.000000208 -0.000000685 -0.000000255 22 6 -0.000000344 -0.000000974 -0.000000410 23 6 -0.000000237 -0.000001165 -0.000000565 24 6 -0.000000366 -0.000000918 -0.000000583 25 6 -0.000000393 -0.000000582 -0.000000479 26 6 0.000000170 0.000000491 0.000000153 27 6 -0.000000056 0.000000441 0.000000175 28 6 -0.000000021 0.000000702 0.000000082 29 6 0.000000177 0.000000859 0.000000375 30 6 0.000000185 0.000000965 0.000000485 31 6 0.000000264 0.000000742 0.000000244 32 1 0.000000543 -0.000000756 0.000000447 33 1 0.000000618 0.000000274 0.000000639 34 1 -0.000000110 -0.000000028 -0.000000124 35 1 0.000000086 0.000000636 0.000000189 36 1 -0.000000168 -0.000000077 -0.000000155 37 1 -0.000000110 -0.000000636 -0.000000249 38 1 -0.000000248 -0.000001139 -0.000000483 39 1 -0.000000481 -0.000000979 -0.000000700 40 1 -0.000000344 -0.000000473 -0.000000456 41 1 -0.000000070 0.000000227 -0.000000015 42 1 0.000000176 0.000001055 0.000000377 43 1 0.000000327 0.000001164 0.000000576 44 1 0.000000445 0.000000311 0.000000502 45 1 0.000000242 -0.000000047 0.000000253 46 1 -0.000000348 0.000000442 -0.000000282 47 1 -0.000000358 0.000000772 -0.000000240 48 1 -0.000000287 0.000000800 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001706 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000054 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 36 42 DE= -4.55D-13 DEPred=-2.02D-11 R= 2.25D-02 Trust test= 2.25D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00265 0.00304 0.00399 0.00425 0.00786 Eigenvalues --- 0.00994 0.01095 0.01278 0.01509 0.01648 Eigenvalues --- 0.01816 0.01892 0.02044 0.02115 0.02125 Eigenvalues --- 0.02176 0.02187 0.02214 0.02222 0.02231 Eigenvalues --- 0.02237 0.02239 0.02258 0.02264 0.02273 Eigenvalues --- 0.02290 0.02297 0.02309 0.02343 0.02433 Eigenvalues --- 0.02471 0.02515 0.02673 0.03284 0.04419 Eigenvalues --- 0.04726 0.04981 0.05160 0.05462 0.05529 Eigenvalues --- 0.05613 0.05985 0.06691 0.06930 0.07400 Eigenvalues --- 0.07493 0.08492 0.08555 0.09555 0.12719 Eigenvalues --- 0.15179 0.15622 0.15812 0.15977 0.15983 Eigenvalues --- 0.15994 0.16001 0.16001 0.16006 0.16013 Eigenvalues --- 0.16032 0.16098 0.16283 0.17335 0.17606 Eigenvalues --- 0.18888 0.19362 0.20966 0.22031 0.22122 Eigenvalues --- 0.22754 0.23065 0.23295 0.23465 0.23840 Eigenvalues --- 0.24128 0.24551 0.24822 0.24974 0.25003 Eigenvalues --- 0.25128 0.25411 0.25801 0.25983 0.26696 Eigenvalues --- 0.27914 0.29455 0.29666 0.30305 0.31344 Eigenvalues --- 0.32911 0.33692 0.34145 0.34593 0.34695 Eigenvalues --- 0.34791 0.34952 0.35027 0.35191 0.35517 Eigenvalues --- 0.35540 0.35571 0.35597 0.35611 0.35745 Eigenvalues --- 0.35848 0.35958 0.36071 0.36301 0.36571 Eigenvalues --- 0.38694 0.40510 0.40900 0.42486 0.42748 Eigenvalues --- 0.43238 0.43651 0.46083 0.46174 0.46635 Eigenvalues --- 0.47097 0.47290 0.47663 0.47768 0.47921 Eigenvalues --- 0.48551 0.49244 0.49950 0.51522 0.52226 Eigenvalues --- 0.52742 0.53094 0.53999 0.56037 0.59931 Eigenvalues --- 0.64561 0.67381 1.30979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.69870969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64976040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 -0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12450 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 -0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11359 -0.00000 0.00000 -0.00001 -0.00001 3.11358 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25994 0.00000 0.00000 -0.00001 -0.00001 1.25993 D6 -0.84857 -0.00000 0.00000 -0.00001 -0.00001 -0.84858 D7 -2.94677 -0.00000 0.00000 -0.00001 -0.00001 -2.94678 D8 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 -0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D11 -3.13520 -0.00000 0.00000 0.00000 0.00000 -3.13520 D12 -3.11484 0.00000 0.00000 0.00001 0.00001 -3.11484 D13 0.03518 0.00000 0.00000 0.00001 0.00001 0.03518 D14 -1.56590 -0.00000 0.00000 -0.00001 -0.00001 -1.56591 D15 2.57480 -0.00000 0.00000 -0.00001 -0.00001 2.57478 D16 0.53460 -0.00000 0.00000 -0.00001 -0.00001 0.53458 D17 1.54402 -0.00000 0.00000 -0.00002 -0.00002 1.54400 D18 -0.59847 -0.00000 0.00000 -0.00002 -0.00002 -0.59849 D19 -2.63867 -0.00000 0.00000 -0.00002 -0.00002 -2.63869 D20 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D21 3.13438 0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D25 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D26 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D27 -3.12026 0.00000 0.00000 0.00001 0.00001 -3.12026 D28 0.01279 -0.00000 0.00000 -0.00000 -0.00000 0.01279 D29 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D30 0.91993 -0.00000 0.00000 -0.00001 -0.00001 0.91992 D31 3.03583 -0.00000 0.00000 -0.00001 -0.00001 3.03582 D32 -1.12894 -0.00000 0.00000 -0.00001 -0.00001 -1.12895 D33 3.04689 -0.00000 0.00000 -0.00001 -0.00001 3.04688 D34 -1.12040 -0.00000 0.00000 -0.00001 -0.00001 -1.12041 D35 0.99802 -0.00000 0.00000 -0.00001 -0.00001 0.99801 D36 -1.14583 -0.00000 0.00000 -0.00001 -0.00001 -1.14584 D37 0.97007 -0.00000 0.00000 -0.00001 -0.00001 0.97006 D38 3.08849 -0.00000 0.00000 -0.00001 -0.00001 3.08848 D39 -1.05189 0.00000 0.00000 -0.00001 -0.00001 -1.05190 D40 1.07796 -0.00000 0.00000 -0.00001 -0.00001 1.07795 D41 -3.13992 0.00000 0.00000 -0.00001 -0.00001 -3.13992 D42 3.12062 -0.00000 0.00000 -0.00001 -0.00001 3.12062 D43 -1.03271 -0.00000 0.00000 -0.00001 -0.00001 -1.03272 D44 1.03260 -0.00000 0.00000 -0.00001 -0.00001 1.03260 D45 1.01068 -0.00000 0.00000 -0.00001 -0.00001 1.01067 D46 3.14053 -0.00000 0.00000 -0.00001 -0.00001 3.14052 D47 -1.07734 -0.00000 0.00000 -0.00001 -0.00001 -1.07735 D48 -0.01145 -0.00000 0.00000 0.00000 0.00000 -0.01145 D49 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13674 D50 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 D51 -1.05884 -0.00000 0.00000 0.00000 0.00000 -1.05884 D52 -2.10763 0.00000 0.00000 0.00000 0.00000 -2.10762 D53 1.05027 0.00000 0.00000 0.00000 0.00000 1.05027 D54 1.00238 0.00000 0.00000 -0.00000 -0.00000 1.00237 D55 3.09682 0.00000 0.00000 -0.00000 -0.00000 3.09682 D56 -1.09521 0.00000 0.00000 -0.00000 -0.00000 -1.09521 D57 -1.14167 -0.00000 0.00000 -0.00001 -0.00001 -1.14168 D58 0.95277 -0.00000 0.00000 -0.00001 -0.00001 0.95277 D59 3.04392 -0.00000 0.00000 -0.00001 -0.00001 3.04392 D60 3.07894 0.00000 0.00000 -0.00000 -0.00000 3.07894 D61 -1.10980 0.00000 0.00000 -0.00000 -0.00000 -1.10980 D62 0.98135 0.00000 0.00000 -0.00000 -0.00000 0.98135 D63 2.38493 0.00000 0.00000 0.00004 0.00004 2.38497 D64 -0.78763 0.00000 0.00000 0.00003 0.00003 -0.78760 D65 -1.74574 0.00000 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0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.951214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977015 7.926750 6.671592 2 9 0 -1.995465 10.816302 2.821823 3 9 0 2.361779 9.384832 -0.060050 4 8 0 1.085296 8.420434 4.463551 5 7 0 1.126588 11.194108 5.091344 6 7 0 2.136254 10.915679 5.946905 7 7 0 2.712313 12.610431 4.572614 8 7 0 -0.491014 7.381826 6.489713 9 7 0 3.766939 4.254430 11.993175 10 6 0 3.059197 11.788193 5.596764 11 6 0 1.491627 12.203741 4.282787 12 6 0 -0.102510 10.427934 5.113350 13 6 0 -0.055455 9.191600 4.176693 14 6 0 -1.349968 8.337171 4.372016 15 6 0 -1.364807 7.114933 3.443278 16 6 0 -1.476353 7.878740 5.801885 17 6 0 -2.193035 7.230504 8.033380 18 6 0 -0.873616 7.014391 7.765433 19 6 0 2.984408 4.723170 11.280998 20 6 0 0.121736 6.432064 8.682926 21 6 0 -0.114321 6.373252 10.060592 22 6 0 0.817870 5.811679 10.914940 23 6 0 2.013770 5.303435 10.398947 24 6 0 2.264826 5.364336 9.025754 25 6 0 1.323512 5.925079 8.179366 26 6 0 0.066498 9.650689 2.727067 27 6 0 1.175791 9.299304 1.962188 28 6 0 1.278321 9.739980 0.654533 29 6 0 0.313162 10.529157 0.055917 30 6 0 -0.798742 10.887128 0.807616 31 6 0 -0.898470 10.445640 2.113517 32 1 0 4.014120 11.838648 6.100836 33 1 0 0.844460 12.606685 3.517246 34 1 0 0.922080 7.982239 5.321105 35 1 0 -2.207823 8.970850 4.138294 36 1 0 -2.743228 7.005185 8.934108 37 1 0 -1.027553 6.784324 10.475245 38 1 0 0.628405 5.772088 11.981175 39 1 0 3.192619 4.970572 8.627379 40 1 0 1.512952 5.967278 7.114078 41 1 0 1.952786 8.684016 2.394453 42 1 0 0.432513 10.852800 -0.970793 43 1 0 -1.588969 11.502884 0.395274 44 1 0 -0.928843 11.082239 4.836475 45 1 0 -0.243739 10.104464 6.143917 46 1 0 -0.480497 6.499503 3.616461 47 1 0 -2.253839 6.508286 3.627322 48 1 0 -1.373918 7.424035 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912604 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649896 4.233975 4.798171 0.000000 5 N 5.478355 3.878232 5.597859 2.844134 0.000000 6 N 5.966941 5.181420 6.203052 3.087248 1.352380 7 N 7.662312 5.333606 5.655876 4.496127 2.188510 8 N 2.551514 5.245228 7.419558 2.769257 4.370991 9 N 9.342702 12.664011 13.174814 9.013436 10.137350 10 C 7.245816 5.847605 6.185635 4.064758 2.084073 11 C 6.630822 4.027309 5.250108 3.809356 1.344015 12 C 4.116652 2.997534 5.824504 2.421400 1.448513 13 C 4.044735 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994304 5.875191 2.438406 3.848747 15 C 3.698685 3.805794 5.595820 2.957751 5.055971 16 C 1.735132 4.216576 7.166718 2.940512 4.274557 17 C 1.718676 6.329084 9.533681 4.990698 5.948583 18 C 2.540310 6.336588 8.793460 4.088607 5.349916 19 C 8.188291 11.553486 12.277546 7.984608 9.145292 20 C 3.985199 7.619489 9.496118 4.762896 6.048657 21 C 4.700392 8.699378 10.845648 6.079218 7.033771 22 C 6.072946 9.922684 11.644804 6.964017 7.936002 23 C 6.758912 10.192080 11.232521 6.768063 7.978582 24 C 6.291656 9.293158 9.936077 5.616469 7.124705 25 C 4.977409 7.977652 8.996436 4.482278 6.110428 26 C 5.272022 2.370511 3.620362 2.359418 3.015914 27 C 6.427144 3.618994 2.345918 2.652814 3.658459 28 C 7.589512 4.071031 1.345600 4.035726 4.671488 29 C 7.833578 3.614200 2.349418 4.946731 5.143865 30 C 6.920616 2.343969 3.605362 4.795836 4.706534 31 C 5.607246 1.357382 4.059424 3.682316 3.678113 32 H 8.031480 6.921866 6.834321 4.789875 3.126075 33 H 6.815817 3.428449 5.047736 4.298627 2.133718 34 H 4.126722 4.773929 5.744287 0.976756 3.226565 35 H 2.845945 2.276814 6.219223 3.354606 4.119403 36 H 2.454163 7.241808 10.612195 6.053627 6.876728 37 H 4.424174 8.704514 11.368494 6.578863 7.285116 38 H 6.770029 10.780655 12.690453 7.983555 8.781587 39 H 7.115368 9.736182 9.779949 5.803431 7.450129 40 H 4.918854 7.365153 7.991764 3.636778 5.617872 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865252 4.503370 2.589682 5.989543 6.111279 43 H 7.355785 2.554363 4.505760 5.762298 5.433476 44 H 4.185663 2.295045 6.138839 3.358725 2.074191 45 H 3.534357 3.822508 6.767259 2.725054 2.042799 46 H 4.195647 4.643418 5.469954 2.619016 5.176613 47 H 3.435491 4.390283 6.570781 3.937690 5.960501 48 H 4.593113 3.474832 4.882229 3.363347 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436811 6.424553 0.000000 9 N 9.142689 11.224959 7.628818 0.000000 10 C 1.317460 1.358414 5.728649 9.908206 0.000000 11 C 2.200894 1.318890 5.661471 11.305692 2.087221 12 C 2.438190 3.602626 3.365127 10.020817 3.475684 13 C 3.302982 4.416526 2.969016 10.004186 4.296505 14 C 4.613320 5.899417 2.476919 10.046570 5.731518 15 C 5.742059 6.935330 3.180489 10.373911 6.785917 16 C 4.721754 6.437774 1.300355 8.885933 5.991419 17 C 6.056124 8.061201 2.302756 7.749728 7.368552 18 C 5.252276 7.373509 1.381613 6.857546 6.554336 19 C 8.217000 10.357864 6.488715 1.157267 9.068112 20 C 5.625557 7.859897 2.467326 5.383989 6.844062 21 C 6.528488 8.775544 3.729651 4.825812 7.701854 22 C 7.243640 9.488785 4.874543 3.504942 8.308144 23 C 7.164703 9.371570 5.086823 2.591442 8.136705 24 C 6.349272 8.516842 4.253990 3.506254 7.324953 25 C 5.527253 7.722134 2.875681 4.827685 6.637660 26 C 4.031308 4.377951 4.429002 11.343440 4.664797 27 C 4.406033 4.487626 5.191670 11.523259 4.790817 28 C 5.488854 5.064305 6.537642 12.839365 5.638470 29 C 6.178737 5.521610 7.207365 13.921167 6.310853 30 C 5.918387 5.428857 6.683417 13.782411 6.215428 31 C 4.911756 4.875575 5.357618 12.558056 5.440458 32 H 2.098082 2.150770 6.349072 9.607347 1.080977 33 H 3.229779 2.145388 6.157775 12.253261 3.146329 34 H 3.235879 5.018499 1.929501 8.155139 4.373619 35 H 5.091604 6.135383 3.316866 10.938078 6.148663 36 H 6.929985 8.955688 3.345055 7.701092 8.226977 37 H 6.898089 9.097866 4.065630 5.629532 8.095665 38 H 8.071094 10.295261 5.830996 3.486233 9.102910 39 H 6.606447 8.662520 4.894171 3.488738 7.462062 40 H 5.122253 7.213112 2.531137 5.640912 6.210971 41 H 4.199273 4.553899 4.943583 10.726036 4.595090 42 H 7.124691 6.246288 8.280078 14.923851 7.134931 43 H 6.711385 6.097364 7.438468 14.687993 6.981572 44 H 3.264294 3.957652 4.076512 10.949324 4.120785 45 H 2.522151 4.181759 2.755627 9.193599 3.747492 46 H 5.637461 6.960726 3.005691 9.656625 6.664929 47 H 6.639163 7.924166 3.473313 10.550693 7.744964 48 H 6.092315 6.951997 4.187294 11.338681 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387878 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460971 2.976561 2.526618 1.506870 2.481707 17 C 7.237180 4.808371 4.825887 3.916766 4.665656 18 C 6.682256 4.390948 4.276526 3.673137 4.351137 19 C 10.351923 8.950602 8.926298 8.920867 9.277179 20 C 7.385803 5.362754 5.287019 4.937539 5.489083 21 C 8.364012 6.396545 6.524325 6.143590 6.775149 22 C 9.235684 7.470967 7.588843 7.340810 7.892292 23 C 9.235490 7.660070 7.623383 7.539376 7.942143 24 C 8.358890 6.822845 6.598868 6.600134 6.884974 25 C 7.391427 5.631136 5.347252 5.240381 5.574346 26 C 3.311998 2.515357 1.525467 2.537235 2.998608 27 C 3.731043 3.582971 2.536059 3.621109 3.663297 28 C 4.390882 4.718159 3.805955 4.763975 4.653397 29 C 4.696747 5.075495 4.348072 5.118546 5.093792 30 C 4.365326 4.385766 3.844213 4.417135 4.636443 31 C 3.675488 3.103686 2.557340 3.122549 3.616538 32 H 3.130745 4.462273 5.222129 6.634953 7.636030 33 H 1.080389 2.862037 3.592704 4.875951 5.919938 34 H 4.384469 2.659769 1.930754 2.487761 3.083555 35 H 4.915119 2.739739 2.163999 1.091829 2.153637 36 H 8.160500 5.769471 5.885366 4.952579 5.662269 37 H 8.605980 6.548398 6.812614 6.305925 7.047808 38 H 10.068590 8.329355 8.548138 8.270001 8.869713 39 H 8.607414 7.279359 6.940869 7.076524 7.227953 40 H 6.849097 5.148794 4.635125 4.618616 4.803476 41 H 4.020813 3.828562 2.732591 3.865132 3.816868 42 H 5.526921 6.122381 5.430866 6.168568 6.056899 43 H 5.009394 5.062146 4.689651 5.088550 5.347401 44 H 2.724521 1.089772 2.184636 2.815754 4.227361 45 H 3.298827 1.089333 2.176865 2.736184 4.181811 46 H 6.072199 4.220914 2.782428 2.168840 1.091215 47 H 6.848091 4.711702 3.512103 2.171721 1.091911 48 H 5.883364 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501068 3.716758 1.398980 22 C 5.973235 4.402500 3.771874 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160343 3.753871 2.487029 3.717968 1.398167 26 C 3.869715 6.254577 5.763593 10.293900 6.770144 27 C 4.878026 7.244880 6.564948 10.538137 7.382440 28 C 6.127616 8.532009 7.913568 11.874379 8.759857 29 C 6.575957 8.988996 8.555621 12.916946 9.552387 30 C 5.869606 8.217458 7.963348 12.727857 9.094800 31 C 4.530672 6.859867 6.611977 11.483298 7.765742 32 H 6.776100 7.968594 7.066420 8.861401 7.144858 33 H 5.741011 7.650174 7.229980 11.269651 8.082853 34 H 2.448335 4.198271 3.183707 7.098947 3.787536 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820733 2.742286 2.723915 4.581859 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870723 4.631890 2.673248 3.401376 40 H 3.783052 4.021840 2.686338 4.590883 2.147741 41 H 4.900822 7.148289 6.294729 9.783825 6.925960 42 H 7.639238 10.054335 9.631250 13.935240 10.622324 43 H 6.509881 8.772616 8.658957 13.615407 9.865339 44 H 3.390308 5.162775 5.012906 9.863223 6.125604 45 H 2.567133 3.953413 3.546070 8.109801 4.479583 46 H 2.769494 4.793361 4.199240 8.596863 5.102577 47 H 2.685395 4.465270 4.391482 9.444820 5.586438 48 H 3.436861 5.699097 5.407456 10.257635 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034605 9.074349 9.030406 7.929624 6.722188 27 C 8.706912 9.614749 9.372731 8.158673 7.075346 28 C 10.087034 10.996341 10.732075 9.497200 8.436743 29 C 10.841946 11.850219 11.712323 10.532917 9.391952 30 C 10.317998 11.425043 11.449083 10.364578 9.136115 31 C 8.964108 10.093784 10.177022 9.143584 7.884618 32 H 7.911653 8.349609 8.073672 7.316550 6.821287 33 H 9.087921 10.044833 10.102601 9.209382 8.161416 34 H 5.111330 6.001097 5.843993 4.730835 3.544391 35 H 6.797344 8.065861 8.394496 7.543130 6.170682 36 H 2.929071 4.246125 5.260298 5.270805 4.274884 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269356 9.062949 8.689303 7.422386 6.439949 42 H 11.918759 12.916348 12.750169 11.550392 10.430806 43 H 11.041109 12.200248 12.307980 11.270257 10.009323 44 H 7.080212 8.232712 8.543690 7.774574 6.545557 45 H 5.411011 6.505204 6.800847 6.088243 4.905771 46 H 6.455760 7.444907 7.324893 6.171374 4.940092 47 H 6.781056 7.939145 8.094384 7.132322 5.818820 48 H 7.837398 8.942189 8.944726 7.837485 6.554490 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634998 5.624303 6.446023 7.207836 7.217147 33 H 3.157138 3.669708 4.074477 4.071756 3.605424 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092804 36 H 7.308940 8.320418 9.602256 10.029066 9.213597 37 H 8.333502 9.146146 10.511867 11.152743 10.504685 38 H 10.049766 10.635835 12.019126 12.842930 12.371290 39 H 8.154128 8.199407 9.485676 10.614098 10.587034 40 H 5.908097 6.144758 7.484254 8.489280 8.325883 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983700 4.915473 4.970131 4.035678 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319669 3.649493 4.729393 5.435576 5.219401 47 H 4.008630 4.724914 5.635377 5.959180 5.407616 48 H 2.672429 3.194764 3.928535 4.238826 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478635 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004056 4.964417 0.000000 35 H 2.826506 7.126599 4.787632 3.488939 0.000000 36 H 7.858774 8.777901 8.578502 5.238597 5.210598 37 H 9.129096 8.372581 9.263804 5.639257 6.806680 38 H 11.024705 9.101902 10.881015 7.023357 8.932360 39 H 9.441598 7.364017 9.483539 5.015667 8.082009 40 H 7.132762 6.461849 7.580620 2.761150 5.632132 41 H 3.363317 5.285648 4.228047 3.181217 4.520390 42 H 3.383823 7.987974 4.836146 6.933093 6.051105 43 H 2.132349 8.003797 4.109338 6.554703 4.561181 44 H 2.796548 5.157872 2.684940 3.642909 2.565387 45 H 4.097462 4.597674 3.787437 2.557341 3.027414 46 H 4.243294 7.408115 6.250042 2.659237 3.059987 47 H 4.430733 8.591759 6.841201 3.889460 2.515438 48 H 3.071870 7.889222 5.747740 3.759641 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316770 0.000000 38 H 4.708827 2.456551 0.000000 39 H 6.282357 4.951177 4.297158 0.000000 40 H 4.743925 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819890 10.106362 7.360449 5.463422 42 H 11.090379 12.235034 13.914218 11.590672 9.507934 43 H 9.719737 11.143869 13.114567 11.545658 9.241600 44 H 6.058461 7.090666 9.037116 8.289141 6.108409 45 H 4.861907 5.513447 7.321455 6.658302 4.598205 46 H 5.801123 6.886458 8.469193 6.398336 4.060841 47 H 5.352418 6.962328 8.867704 7.551756 5.161285 48 H 6.692320 8.111156 9.929699 8.105131 5.719187 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969111 4.509653 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490884 6.389654 6.052981 4.763499 4.409062 47 H 4.893819 6.872696 5.986167 4.913116 4.827654 48 H 3.557319 5.134213 4.548546 4.419579 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751863949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000015 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3109 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000092 0.000000452 0.000000015 2 9 0.000000291 0.000000798 0.000000452 3 9 -0.000000060 0.000000602 0.000000089 4 8 -0.000000075 0.000000116 -0.000000039 5 7 0.000000392 0.000000096 0.000000266 6 7 0.000000717 -0.000000602 0.000000425 7 7 0.000000257 -0.000000178 0.000000651 8 7 -0.000000138 -0.000000294 -0.000000166 9 7 -0.000000583 -0.000001637 -0.000000908 10 6 0.000000541 -0.000000532 0.000000495 11 6 0.000000829 0.000000196 0.000000418 12 6 0.000000099 -0.000000038 0.000000295 13 6 0.000000211 0.000000297 0.000000104 14 6 -0.000000120 0.000000346 0.000000086 15 6 -0.000000232 0.000000612 -0.000000194 16 6 -0.000000368 0.000000398 -0.000000171 17 6 -0.000000049 0.000000057 -0.000000169 18 6 -0.000000194 -0.000000202 -0.000000039 19 6 -0.000000098 -0.000001573 -0.000000434 20 6 -0.000000224 -0.000000479 -0.000000325 21 6 -0.000000169 -0.000000639 -0.000000443 22 6 -0.000000378 -0.000000886 -0.000000410 23 6 -0.000000534 -0.000001028 -0.000000680 24 6 -0.000000406 -0.000000962 -0.000000800 25 6 -0.000000397 -0.000000634 -0.000000438 26 6 0.000000069 0.000000509 0.000000216 27 6 0.000000038 0.000000471 0.000000052 28 6 0.000000086 0.000000616 0.000000212 29 6 0.000000131 0.000000914 0.000000331 30 6 0.000000238 0.000000971 0.000000371 31 6 0.000000185 0.000000768 0.000000435 32 1 0.000000575 -0.000000721 0.000000426 33 1 0.000000630 0.000000171 0.000000769 34 1 -0.000000093 -0.000000110 -0.000000103 35 1 0.000000019 0.000000628 0.000000160 36 1 -0.000000112 -0.000000021 -0.000000141 37 1 -0.000000082 -0.000000553 -0.000000232 38 1 -0.000000191 -0.000001093 -0.000000440 39 1 -0.000000485 -0.000001082 -0.000000681 40 1 -0.000000388 -0.000000517 -0.000000465 41 1 -0.000000078 0.000000250 -0.000000035 42 1 0.000000163 0.000001054 0.000000381 43 1 0.000000315 0.000001149 0.000000551 44 1 0.000000386 0.000000305 0.000000467 45 1 0.000000319 0.000000026 0.000000325 46 1 -0.000000428 0.000000447 -0.000000316 47 1 -0.000000409 0.000000733 -0.000000249 48 1 -0.000000290 0.000000798 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001637 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000707 RMS 0.000000136 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 36 43 DE= -2.27D-12 DEPred=-1.95D-11 R= 1.17D-01 Trust test= 1.17D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00177 0.00296 0.00354 0.00415 0.00791 Eigenvalues --- 0.00986 0.01145 0.01290 0.01502 0.01648 Eigenvalues --- 0.01815 0.01891 0.02035 0.02114 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02221 0.02230 Eigenvalues --- 0.02236 0.02240 0.02258 0.02264 0.02272 Eigenvalues --- 0.02285 0.02297 0.02308 0.02341 0.02436 Eigenvalues --- 0.02477 0.02522 0.02743 0.03282 0.04401 Eigenvalues --- 0.04796 0.04972 0.05194 0.05489 0.05528 Eigenvalues --- 0.05612 0.05990 0.06697 0.06924 0.07134 Eigenvalues --- 0.07495 0.08496 0.08544 0.09545 0.12749 Eigenvalues --- 0.15138 0.15660 0.15810 0.15975 0.15983 Eigenvalues --- 0.15993 0.16000 0.16001 0.16006 0.16016 Eigenvalues --- 0.16033 0.16104 0.16264 0.17310 0.17625 Eigenvalues --- 0.19020 0.19454 0.20862 0.22030 0.22096 Eigenvalues --- 0.22577 0.23052 0.23356 0.23462 0.23830 Eigenvalues --- 0.24128 0.24547 0.24829 0.24974 0.25002 Eigenvalues --- 0.25141 0.25406 0.25799 0.25964 0.26699 Eigenvalues --- 0.28231 0.29457 0.29672 0.30349 0.31495 Eigenvalues --- 0.32917 0.33690 0.34133 0.34600 0.34689 Eigenvalues --- 0.34775 0.34950 0.35042 0.35280 0.35518 Eigenvalues --- 0.35544 0.35573 0.35599 0.35609 0.35789 Eigenvalues --- 0.35846 0.35969 0.36096 0.36301 0.36584 Eigenvalues --- 0.38700 0.40492 0.40851 0.42506 0.42775 Eigenvalues --- 0.43274 0.43706 0.46108 0.46195 0.46637 Eigenvalues --- 0.47146 0.47299 0.47643 0.47859 0.48093 Eigenvalues --- 0.48539 0.49147 0.50081 0.51694 0.52164 Eigenvalues --- 0.52807 0.53201 0.54109 0.56016 0.60007 Eigenvalues --- 0.64623 0.67337 1.31123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.36330100D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22868 0.77132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 -0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 -0.00000 0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 -0.00000 0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 0.00000 2.95424 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 0.00000 -0.00000 0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 -0.00000 0.00000 -0.00000 2.61635 R41 2.04802 0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 0.00000 2.63143 R44 2.63178 0.00000 -0.00000 0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 0.00000 2.11179 A5 2.26132 -0.00000 -0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 -0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 -0.00000 0.00000 -0.00000 1.96081 A9 2.00683 0.00000 -0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 0.00000 -0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89860 -0.00000 -0.00000 0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 -0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 0.00000 -0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 -0.00000 0.00000 -0.00000 1.92458 A23 1.86918 -0.00000 0.00000 -0.00000 0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 0.00000 -0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 -0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 0.00000 1.88247 A30 1.90821 0.00000 0.00000 -0.00000 0.00000 1.90821 A31 1.90179 -0.00000 -0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 -0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 0.00000 1.92323 A34 1.92649 0.00000 -0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 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0.00008 D116 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 -0.00000 0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.603575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977004 7.926780 6.671602 2 9 0 -1.995468 10.816290 2.821817 3 9 0 2.361791 9.384841 -0.060044 4 8 0 1.085301 8.420439 4.463555 5 7 0 1.126577 11.194118 5.091340 6 7 0 2.136249 10.915695 5.946896 7 7 0 2.712285 12.610461 4.572613 8 7 0 -0.491012 7.381817 6.489711 9 7 0 3.766927 4.254393 11.993167 10 6 0 3.059181 11.788221 5.596758 11 6 0 1.491602 12.203760 4.282788 12 6 0 -0.102514 10.427934 5.113349 13 6 0 -0.055452 9.191599 4.176693 14 6 0 -1.349962 8.337165 4.372014 15 6 0 -1.364790 7.114923 3.443282 16 6 0 -1.476349 7.878741 5.801885 17 6 0 -2.193026 7.230532 8.033390 18 6 0 -0.873612 7.014398 7.765436 19 6 0 2.984399 4.723140 11.280992 20 6 0 0.121737 6.432062 8.682927 21 6 0 -0.114308 6.373274 10.060596 22 6 0 0.817881 5.811692 10.914941 23 6 0 2.013764 5.303415 10.398943 24 6 0 2.264807 5.364292 9.025747 25 6 0 1.323497 5.925045 8.179361 26 6 0 0.066502 9.650688 2.727067 27 6 0 1.175798 9.299308 1.962191 28 6 0 1.278330 9.739983 0.654536 29 6 0 0.313167 10.529155 0.055917 30 6 0 -0.798740 10.887121 0.807613 31 6 0 -0.898468 10.445634 2.113514 32 1 0 4.014106 11.838683 6.100825 33 1 0 0.844428 12.606701 3.517252 34 1 0 0.922084 7.982238 5.321106 35 1 0 -2.207819 8.970838 4.138286 36 1 0 -2.743217 7.005228 8.934123 37 1 0 -1.027526 6.784372 10.475253 38 1 0 0.628425 5.772119 11.981179 39 1 0 3.192587 4.970503 8.627367 40 1 0 1.512926 5.967226 7.114071 41 1 0 1.952795 8.684025 2.394458 42 1 0 0.432519 10.852797 -0.970793 43 1 0 -1.588969 11.502872 0.395269 44 1 0 -0.928854 11.082232 4.836476 45 1 0 -0.243738 10.104464 6.143917 46 1 0 -0.480479 6.499497 3.616473 47 1 0 -2.253821 6.508273 3.627324 48 1 0 -1.373897 7.424020 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912588 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649892 4.233975 4.798171 0.000000 5 N 5.478330 3.878228 5.597856 2.844137 0.000000 6 N 5.966922 5.181417 6.203040 3.087247 1.352380 7 N 7.662286 5.333598 5.655880 4.496138 2.188510 8 N 2.551514 5.245229 7.419560 2.769261 4.371004 9 N 9.342702 12.664017 13.174816 9.013440 10.137378 10 C 7.245795 5.847599 6.185627 4.064763 2.084073 11 C 6.630794 4.027302 5.250116 3.809367 1.344015 12 C 4.116626 2.997534 5.824503 2.421399 1.448513 13 C 4.044725 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994303 5.875192 2.438406 3.848748 15 C 3.698701 3.805798 5.595823 2.957749 5.055971 16 C 1.735131 4.216573 7.166719 2.940513 4.274555 17 C 1.718676 6.329074 9.533681 4.990694 5.948566 18 C 2.540309 6.336585 8.793461 4.088607 5.349916 19 C 8.188291 11.553492 12.277548 7.984612 9.145318 20 C 3.985198 7.619489 9.496119 4.762898 6.048667 21 C 4.700393 8.699372 10.845642 6.079211 7.033764 22 C 6.072947 9.922681 11.644799 6.964012 7.936003 23 C 6.758912 10.192084 11.232523 6.768066 7.978605 24 C 6.291655 9.293168 9.936086 5.616481 7.124745 25 C 4.977408 7.977661 8.996446 4.482292 6.110465 26 C 5.272014 2.370511 3.620362 2.359419 3.015912 27 C 6.427141 3.618994 2.345918 2.652814 3.658456 28 C 7.589509 4.071031 1.345600 4.035726 4.671485 29 C 7.833573 3.614200 2.349418 4.946731 5.143860 30 C 6.920608 2.343969 3.605362 4.795836 4.706529 31 C 5.607236 1.357382 4.059424 3.682316 3.678109 32 H 8.031462 6.921860 6.834310 4.789879 3.126075 33 H 6.815785 3.428441 5.047754 4.298639 2.133718 34 H 4.126718 4.773930 5.744286 0.976756 3.226575 35 H 2.845943 2.276813 6.219221 3.354606 4.119404 36 H 2.454163 7.241795 10.612195 6.053622 6.876706 37 H 4.424175 8.704502 11.368482 6.578850 7.285090 38 H 6.770030 10.780649 12.690444 7.983546 8.781578 39 H 7.115367 9.736198 9.779964 5.803450 7.450185 40 H 4.918852 7.365167 7.991782 3.636804 5.617927 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865247 4.503370 2.589682 5.989543 6.111274 43 H 7.355775 2.554364 4.505760 5.762298 5.433471 44 H 4.185629 2.295047 6.138842 3.358725 2.074191 45 H 3.534331 3.822512 6.767257 2.725051 2.042799 46 H 4.195663 4.643423 5.469962 2.619014 5.176614 47 H 3.435518 4.390285 6.570783 3.937689 5.960502 48 H 4.593128 3.474839 4.882229 3.363342 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436828 6.424570 0.000000 9 N 9.142726 11.225006 7.628818 0.000000 10 C 1.317460 1.358414 5.728667 9.908255 0.000000 11 C 2.200894 1.318890 5.661484 11.305728 2.087221 12 C 2.438190 3.602627 3.365134 10.020832 3.475684 13 C 3.302980 4.416530 2.969019 10.004192 4.296506 14 C 4.613322 5.899420 2.476917 10.046568 5.731520 15 C 5.742058 6.935335 3.180479 10.373894 6.785919 16 C 4.721756 6.437774 1.300356 8.885933 5.991422 17 C 6.056113 8.061184 2.302756 7.749728 7.368540 18 C 5.252282 7.373513 1.381613 6.857546 6.554342 19 C 8.217035 10.357906 6.488715 1.157267 9.068157 20 C 5.625574 7.859913 2.467325 5.383989 6.844081 21 C 6.528485 8.775539 3.729650 4.825812 7.701852 22 C 7.243647 9.488792 4.874542 3.504942 8.308153 23 C 7.164734 9.371605 5.086822 2.591442 8.136743 24 C 6.349325 8.516901 4.253990 3.506255 7.325015 25 C 5.527301 7.722186 2.875682 4.827685 6.637715 26 C 4.031301 4.377952 4.429004 11.343445 4.664793 27 C 4.406024 4.487631 5.191672 11.523263 4.790813 28 C 5.488843 5.064307 6.537644 12.839368 5.638463 29 C 6.178727 5.521607 7.207367 13.921172 6.310844 30 C 5.918379 5.428851 6.683418 13.782417 6.215420 31 C 4.911749 4.875570 5.357620 12.558062 5.440452 32 H 2.098082 2.150770 6.349092 9.607405 1.080977 33 H 3.229779 2.145388 6.157785 12.253292 3.146329 34 H 3.235889 5.018517 1.929503 8.155143 4.373633 35 H 5.091607 6.135383 3.316868 10.938080 6.148664 36 H 6.929968 8.955663 3.345055 7.701091 8.226958 37 H 6.898066 9.097838 4.065628 5.629532 8.095640 38 H 8.071089 10.295254 5.830995 3.486234 9.102906 39 H 6.606518 8.662602 4.894172 3.488738 7.462148 40 H 5.122321 7.213185 2.531139 5.640913 6.211048 41 H 4.199264 4.553909 4.943585 10.726039 4.595089 42 H 7.124680 6.246284 8.280080 14.923855 7.134920 43 H 6.711378 6.097356 7.438469 14.687999 6.981562 44 H 3.264294 3.957650 4.076513 10.949336 4.120785 45 H 2.522152 4.181757 2.755635 9.193611 3.747492 46 H 5.637459 6.960735 3.005677 9.656601 6.664932 47 H 6.639163 7.924170 3.473303 10.550673 7.744966 48 H 6.092310 6.952000 4.187285 11.338662 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387882 1.551793 0.000000 14 C 4.799272 2.544999 1.563319 0.000000 15 C 5.895762 3.918993 2.562195 1.535135 0.000000 16 C 5.460969 2.976556 2.526617 1.506870 2.481708 17 C 7.237161 4.808352 4.825880 3.916767 4.665665 18 C 6.682256 4.390943 4.276525 3.673136 4.351134 19 C 10.351955 8.950615 8.926303 8.920865 9.277163 20 C 7.385814 5.362757 5.287020 4.937538 5.489074 21 C 8.364005 6.396535 6.524319 6.143588 6.775145 22 C 9.235686 7.470963 7.588839 7.340807 7.892284 23 C 9.235517 7.660080 7.623387 7.539374 7.942129 24 C 8.358937 6.822868 6.598879 6.600133 6.884954 25 C 7.391468 5.631158 5.347264 5.240381 5.574328 26 C 3.312002 2.515357 1.525467 2.537235 2.998611 27 C 3.731051 3.582970 2.536059 3.621109 3.663299 28 C 4.390888 4.718159 3.805955 4.763976 4.653400 29 C 4.696748 5.075496 4.348072 5.118546 5.093797 30 C 4.365323 4.385767 3.844213 4.417135 4.636447 31 C 3.675486 3.103686 2.557340 3.122549 3.616542 32 H 3.130745 4.462273 5.222130 6.634956 7.636031 33 H 1.080389 2.862037 3.592710 4.875952 5.919945 34 H 4.384484 2.659773 1.930754 2.487758 3.083545 35 H 4.915118 2.739742 2.164000 1.091829 2.153636 36 H 8.160474 5.769448 5.885358 4.952580 5.662280 37 H 8.605951 6.548374 6.812601 6.305922 7.047810 38 H 10.068580 8.329344 8.548131 8.269998 8.869708 39 H 8.607480 7.279393 6.940887 7.076524 7.227929 40 H 6.849158 5.148829 4.635146 4.618615 4.803451 41 H 4.020824 3.828562 2.732591 3.865132 3.816869 42 H 5.526922 6.122381 5.430866 6.168568 6.056904 43 H 5.009388 5.062146 4.689651 5.088550 5.347406 44 H 2.724519 1.089772 2.184636 2.815751 4.227360 45 H 3.298826 1.089333 2.176865 2.736186 4.181811 46 H 6.072207 4.220914 2.782429 2.168840 1.091215 47 H 6.848094 4.711701 3.512103 2.171720 1.091911 48 H 5.883368 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869714 6.254572 5.763592 10.293905 6.770145 27 C 4.878027 7.244878 6.564948 10.538140 7.382441 28 C 6.127616 8.532007 7.913568 11.874382 8.759858 29 C 6.575957 8.988992 8.555620 12.916949 9.552388 30 C 5.869605 8.217452 7.963346 12.727862 9.094800 31 C 4.530670 6.859860 6.611975 11.483303 7.765743 32 H 6.776105 7.968585 7.066430 8.861454 7.144881 33 H 5.741007 7.650151 7.229978 11.269679 8.082861 34 H 2.448334 4.198268 3.183706 7.098951 3.787538 35 H 2.120210 4.266230 4.331741 9.798996 5.703155 36 H 3.489827 1.079255 2.204844 6.597067 2.932504 37 H 4.820731 2.742288 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644553 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021837 2.686337 4.590884 2.147741 41 H 4.900824 7.148288 6.294730 9.783828 6.925962 42 H 7.639238 10.054332 9.631250 13.935243 10.622325 43 H 6.509878 8.772609 8.658955 13.615412 9.865339 44 H 3.390298 5.162749 5.012897 9.863234 6.125603 45 H 2.567130 3.953393 3.546064 8.109812 4.479585 46 H 2.769494 4.793369 4.199234 8.596841 5.102565 47 H 2.685398 4.465285 4.391481 9.444801 5.586430 48 H 3.436861 5.699104 5.407453 10.257618 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034599 9.074345 9.030409 7.929634 6.722199 27 C 8.706906 9.614744 9.372734 8.158683 7.075356 28 C 10.087028 10.996336 10.732077 9.497209 8.436752 29 C 10.841941 11.850215 11.712326 10.532927 9.391961 30 C 10.317992 11.425040 11.449086 10.364588 9.136124 31 C 8.964102 10.093780 10.177026 9.143594 7.884627 32 H 7.911654 8.349622 8.073717 7.316621 6.821349 33 H 9.087912 10.044833 10.102624 9.209423 8.161452 34 H 5.111325 6.001094 5.843996 4.730847 3.544404 35 H 6.797344 8.065862 8.394498 7.543132 6.170684 36 H 2.929073 4.246126 5.260298 5.270803 4.274882 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269350 9.062944 8.689305 7.422396 6.439960 42 H 11.918753 12.916343 12.750172 11.550401 10.430815 43 H 11.041103 12.200245 12.307984 11.270267 10.009331 44 H 7.080198 8.232704 8.543698 7.774593 6.545574 45 H 5.410999 6.505198 6.800856 6.088265 4.905793 46 H 6.455752 7.444895 7.324873 6.171348 4.940068 47 H 6.781057 7.939140 8.094368 7.132297 5.818797 48 H 7.837393 8.942180 8.944711 7.837465 6.554473 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634993 5.624296 6.446013 7.207824 7.217136 33 H 3.157147 3.669723 4.074492 4.071766 3.605427 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761570 4.036353 4.988119 5.044745 4.092801 36 H 7.308933 8.320415 9.602254 10.029061 9.213590 37 H 8.333489 9.146134 10.511855 11.152731 10.504673 38 H 10.049758 10.635826 12.019117 12.842922 12.371282 39 H 8.154145 8.199424 9.485692 10.614114 10.587049 40 H 5.908116 6.144777 7.484272 8.489296 8.325898 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736724 3.983703 4.915477 4.970136 4.035683 45 H 3.460783 4.488896 5.708138 6.128152 5.421874 46 H 3.319674 3.649500 4.729401 5.435584 5.219409 47 H 4.008632 4.724916 5.635380 5.959183 5.407618 48 H 2.672431 3.194764 3.928537 4.238830 3.853481 31 32 33 34 35 31 C 0.000000 32 H 6.478628 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004071 4.964431 0.000000 35 H 2.826503 7.126601 4.787629 3.488938 0.000000 36 H 7.858765 8.777885 8.578472 5.238594 5.210597 37 H 9.129084 8.372558 9.263774 5.639246 6.806679 38 H 11.024698 9.101900 10.881003 7.023350 8.932361 39 H 9.441614 7.364115 9.483598 5.015685 8.082012 40 H 7.132778 6.461932 7.580674 2.761175 5.632133 41 H 3.363317 5.285643 4.228065 3.181216 4.520388 42 H 3.383823 7.987961 4.836155 6.933093 6.051102 43 H 2.132349 8.003786 4.109336 6.554703 4.561178 44 H 2.796552 5.157872 2.684936 3.642911 2.565387 45 H 4.097464 4.597674 3.787435 2.557343 3.027421 46 H 4.243300 7.408118 6.250054 2.659225 3.059987 47 H 4.430735 8.591762 6.841205 3.889453 2.515437 48 H 3.071875 7.889219 5.747748 3.759631 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708830 2.456552 0.000000 39 H 6.282354 4.951177 4.297159 0.000000 40 H 4.743921 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819878 10.106353 7.360467 5.463444 42 H 11.090376 12.235022 13.914210 11.590687 9.507949 43 H 9.719728 11.143857 13.114561 11.545673 9.241614 44 H 6.058431 7.090638 9.037102 8.289171 6.108438 45 H 4.861883 5.513421 7.321442 6.658334 4.598239 46 H 5.801133 6.886456 8.469183 6.398304 4.060809 47 H 5.352437 6.962339 8.867704 7.551723 5.161251 48 H 6.692330 8.111157 9.929693 8.105106 5.719164 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474232 5.969116 4.509658 0.000000 45 H 4.571745 7.185848 6.067302 1.770541 0.000000 46 H 3.490889 6.389663 6.052989 4.763498 4.409060 47 H 4.893820 6.872699 5.986170 4.913114 4.827656 48 H 3.557316 5.134217 4.548553 4.419582 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724436 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4749906172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000008 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3601 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2964 2757. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000194 0.000000348 0.000000025 2 9 0.000000302 0.000000831 0.000000473 3 9 -0.000000009 0.000000561 0.000000046 4 8 -0.000000025 0.000000011 -0.000000018 5 7 0.000000418 -0.000000128 0.000000524 6 7 0.000000281 -0.000000263 0.000000247 7 7 0.000000823 -0.000000199 0.000000650 8 7 -0.000000230 0.000000060 -0.000000162 9 7 -0.000000516 -0.000001623 -0.000000862 10 6 0.000000584 -0.000000501 0.000000403 11 6 0.000000451 -0.000000188 0.000000618 12 6 0.000000422 0.000000187 0.000000327 13 6 0.000000004 0.000000313 0.000000122 14 6 -0.000000049 0.000000521 0.000000002 15 6 -0.000000321 0.000000606 -0.000000169 16 6 0.000000108 0.000000132 0.000000052 17 6 -0.000000121 -0.000000048 -0.000000156 18 6 -0.000000135 -0.000000168 -0.000000283 19 6 -0.000000360 -0.000001466 -0.000000648 20 6 -0.000000239 -0.000000498 -0.000000339 21 6 -0.000000206 -0.000000721 -0.000000352 22 6 -0.000000311 -0.000000984 -0.000000466 23 6 -0.000000375 -0.000001084 -0.000000615 24 6 -0.000000398 -0.000000889 -0.000000618 25 6 -0.000000340 -0.000000592 -0.000000474 26 6 0.000000086 0.000000509 0.000000191 27 6 0.000000018 0.000000435 0.000000100 28 6 -0.000000026 0.000000666 0.000000208 29 6 0.000000161 0.000000899 0.000000316 30 6 0.000000240 0.000000962 0.000000445 31 6 0.000000220 0.000000756 0.000000356 32 1 0.000000583 -0.000000710 0.000000429 33 1 0.000000598 0.000000268 0.000000610 34 1 -0.000000092 -0.000000076 -0.000000109 35 1 0.000000015 0.000000651 0.000000164 36 1 -0.000000144 -0.000000068 -0.000000148 37 1 -0.000000122 -0.000000628 -0.000000239 38 1 -0.000000239 -0.000001149 -0.000000458 39 1 -0.000000464 -0.000000985 -0.000000686 40 1 -0.000000358 -0.000000460 -0.000000445 41 1 -0.000000083 0.000000240 -0.000000039 42 1 0.000000164 0.000001052 0.000000386 43 1 0.000000321 0.000001166 0.000000565 44 1 0.000000389 0.000000303 0.000000449 45 1 0.000000263 -0.000000012 0.000000261 46 1 -0.000000400 0.000000445 -0.000000308 47 1 -0.000000403 0.000000726 -0.000000248 48 1 -0.000000290 0.000000791 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001623 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000049 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 36 44 DE= 5.73D-11 DEPred=-6.60D-11 R=-8.68D-01 Trust test=-8.68D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00247 0.00300 0.00410 0.00443 0.00787 Eigenvalues --- 0.00989 0.01095 0.01272 0.01521 0.01647 Eigenvalues --- 0.01815 0.01892 0.02058 0.02116 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02221 0.02230 Eigenvalues --- 0.02237 0.02239 0.02259 0.02264 0.02273 Eigenvalues --- 0.02289 0.02297 0.02311 0.02337 0.02433 Eigenvalues --- 0.02468 0.02518 0.02696 0.03286 0.04394 Eigenvalues --- 0.04748 0.04988 0.05162 0.05462 0.05526 Eigenvalues --- 0.05611 0.05991 0.06684 0.06956 0.07344 Eigenvalues --- 0.07444 0.08492 0.08557 0.09554 0.12717 Eigenvalues --- 0.15085 0.15583 0.15811 0.15974 0.15982 Eigenvalues --- 0.15994 0.16001 0.16001 0.16007 0.16013 Eigenvalues --- 0.16031 0.16103 0.16266 0.17319 0.17566 Eigenvalues --- 0.18891 0.19337 0.20971 0.22021 0.22059 Eigenvalues --- 0.22666 0.23054 0.23302 0.23485 0.23804 Eigenvalues --- 0.24121 0.24546 0.24825 0.24968 0.25003 Eigenvalues --- 0.25139 0.25367 0.25810 0.26014 0.26723 Eigenvalues --- 0.28144 0.29534 0.29682 0.30303 0.31382 Eigenvalues --- 0.32886 0.33707 0.34160 0.34598 0.34692 Eigenvalues --- 0.34798 0.34948 0.35025 0.35212 0.35516 Eigenvalues --- 0.35540 0.35571 0.35597 0.35605 0.35765 Eigenvalues --- 0.35848 0.35972 0.36069 0.36301 0.36535 Eigenvalues --- 0.38613 0.40427 0.40865 0.42492 0.42749 Eigenvalues --- 0.43219 0.43638 0.46081 0.46169 0.46686 Eigenvalues --- 0.47116 0.47289 0.47631 0.47822 0.47940 Eigenvalues --- 0.48560 0.49230 0.49878 0.51549 0.52149 Eigenvalues --- 0.52760 0.53110 0.53993 0.56037 0.59938 Eigenvalues --- 0.64488 0.67371 1.30953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.21530936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73903 0.26097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 -0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 -0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 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2.78478 R32 2.71020 0.00000 -0.00000 0.00000 0.00000 2.71020 R33 2.64369 0.00000 0.00000 -0.00000 0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 -0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.316021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977007 7.926772 6.671599 2 9 0 -1.995467 10.816293 2.821819 3 9 0 2.361787 9.384840 -0.060046 4 8 0 1.085300 8.420437 4.463554 5 7 0 1.126580 11.194114 5.091343 6 7 0 2.136249 10.915688 5.946900 7 7 0 2.712294 12.610451 4.572617 8 7 0 -0.491013 7.381819 6.489710 9 7 0 3.766931 4.254407 11.993170 10 6 0 3.059185 11.788210 5.596763 11 6 0 1.491611 12.203753 4.282789 12 6 0 -0.102514 10.427933 5.113349 13 6 0 -0.055453 9.191599 4.176692 14 6 0 -1.349964 8.337166 4.372014 15 6 0 -1.364795 7.114925 3.443280 16 6 0 -1.476350 7.878740 5.801884 17 6 0 -2.193029 7.230525 8.033386 18 6 0 -0.873613 7.014396 7.765434 19 6 0 2.984403 4.723151 11.280994 20 6 0 0.121737 6.432063 8.682926 21 6 0 -0.114311 6.373269 10.060594 22 6 0 0.817879 5.811690 10.914941 23 6 0 2.013766 5.303422 10.398944 24 6 0 2.264813 5.364305 9.025749 25 6 0 1.323501 5.925055 8.179362 26 6 0 0.066500 9.650688 2.727067 27 6 0 1.175796 9.299307 1.962190 28 6 0 1.278327 9.739983 0.654535 29 6 0 0.313165 10.529157 0.055917 30 6 0 -0.798741 10.887124 0.807614 31 6 0 -0.898469 10.445636 2.113515 32 1 0 4.014109 11.838669 6.100832 33 1 0 0.844439 12.606696 3.517252 34 1 0 0.922083 7.982238 5.321105 35 1 0 -2.207821 8.970841 4.138287 36 1 0 -2.743219 7.005218 8.934118 37 1 0 -1.027533 6.784360 10.475250 38 1 0 0.628421 5.772114 11.981178 39 1 0 3.192596 4.970523 8.627370 40 1 0 1.512933 5.967240 7.114072 41 1 0 1.952793 8.684023 2.394456 42 1 0 0.432516 10.852800 -0.970793 43 1 0 -1.588970 11.502877 0.395271 44 1 0 -0.928851 11.082234 4.836474 45 1 0 -0.243741 10.104463 6.143916 46 1 0 -0.480485 6.499498 3.616469 47 1 0 -2.253826 6.508276 3.627322 48 1 0 -1.373903 7.424024 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912592 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478335 3.878230 5.597858 2.844136 0.000000 6 N 5.966925 5.181418 6.203045 3.087246 1.352380 7 N 7.662292 5.333602 5.655880 4.496134 2.188510 8 N 2.551514 5.245229 7.419560 2.769260 4.370999 9 N 9.342702 12.664015 13.174816 9.013439 10.137367 10 C 7.245798 5.847602 6.185631 4.064761 2.084073 11 C 6.630801 4.027306 5.250114 3.809363 1.344015 12 C 4.116632 2.997534 5.824503 2.421399 1.448513 13 C 4.044727 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994303 5.875192 2.438406 3.848748 15 C 3.698697 3.805797 5.595822 2.957750 5.055971 16 C 1.735131 4.216573 7.166719 2.940513 4.274555 17 C 1.718676 6.329076 9.533681 4.990695 5.948568 18 C 2.540310 6.336585 8.793461 4.088607 5.349914 19 C 8.188291 11.553490 12.277547 7.984611 9.145307 20 C 3.985199 7.619489 9.496119 4.762897 6.048662 21 C 4.700393 8.699372 10.845643 6.079213 7.033763 22 C 6.072947 9.922680 11.644801 6.964012 7.935999 23 C 6.758912 10.192082 11.232523 6.768064 7.978595 24 C 6.291656 9.293164 9.936084 5.616477 7.124731 25 C 4.977408 7.977658 8.996444 4.482288 6.110452 26 C 5.272016 2.370511 3.620362 2.359419 3.015913 27 C 6.427142 3.618994 2.345918 2.652814 3.658457 28 C 7.589510 4.071031 1.345600 4.035726 4.671487 29 C 7.833574 3.614200 2.349418 4.946731 5.143862 30 C 6.920610 2.343969 3.605362 4.795836 4.706531 31 C 5.607238 1.357382 4.059424 3.682316 3.678111 32 H 8.031464 6.921863 6.834315 4.789877 3.126075 33 H 6.815793 3.428445 5.047748 4.298635 2.133718 34 H 4.126719 4.773929 5.744287 0.976756 3.226571 35 H 2.845943 2.276813 6.219221 3.354606 4.119404 36 H 2.454163 7.241798 10.612195 6.053623 6.876709 37 H 4.424174 8.704504 11.368485 6.578853 7.285094 38 H 6.770029 10.780649 12.690446 7.983548 8.781576 39 H 7.115367 9.736193 9.779961 5.803445 7.450168 40 H 4.918853 7.365163 7.991778 3.636797 5.617910 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865249 4.503370 2.589682 5.989544 6.111277 43 H 7.355778 2.554364 4.505760 5.762298 5.433474 44 H 4.185638 2.295045 6.138840 3.358725 2.074191 45 H 3.534336 3.822509 6.767258 2.725053 2.042799 46 H 4.195659 4.643422 5.469961 2.619015 5.176614 47 H 3.435512 4.390284 6.570783 3.937690 5.960501 48 H 4.593125 3.474837 4.882229 3.363344 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436821 6.424564 0.000000 9 N 9.142711 11.224987 7.628818 0.000000 10 C 1.317460 1.358414 5.728660 9.908234 0.000000 11 C 2.200894 1.318890 5.661479 11.305713 2.087221 12 C 2.438190 3.602627 3.365132 10.020826 3.475684 13 C 3.302980 4.416529 2.969018 10.004189 4.296506 14 C 4.613320 5.899419 2.476918 10.046569 5.731519 15 C 5.742057 6.935334 3.180481 10.373899 6.785918 16 C 4.721753 6.437773 1.300355 8.885933 5.991420 17 C 6.056112 8.061186 2.302756 7.749728 7.368540 18 C 5.252277 7.373509 1.381613 6.857546 6.554337 19 C 8.217021 10.357889 6.488715 1.157267 9.068138 20 C 5.625565 7.859905 2.467325 5.383989 6.844071 21 C 6.528481 8.775536 3.729650 4.825813 7.701847 22 C 7.243640 9.488784 4.874543 3.504942 8.308144 23 C 7.164721 9.371590 5.086823 2.591443 8.136726 24 C 6.349306 8.516880 4.253990 3.506255 7.324993 25 C 5.527284 7.722168 2.875682 4.827685 6.637696 26 C 4.031304 4.377953 4.429004 11.343443 4.664795 27 C 4.406027 4.487630 5.191672 11.523262 4.790815 28 C 5.488847 5.064308 6.537643 12.839367 5.638467 29 C 6.178731 5.521610 7.207366 13.921170 6.310848 30 C 5.918382 5.428855 6.683418 13.782415 6.215424 31 C 4.911752 4.875573 5.357619 12.558059 5.440455 32 H 2.098082 2.150770 6.349084 9.607381 1.080977 33 H 3.229779 2.145388 6.157782 12.253280 3.146329 34 H 3.235885 5.018511 1.929503 8.155141 4.373627 35 H 5.091606 6.135384 3.316867 10.938080 6.148664 36 H 6.929968 8.955666 3.345055 7.701092 8.226959 37 H 6.898068 9.097841 4.065629 5.629532 8.095642 38 H 8.071085 10.295250 5.830995 3.486234 9.102900 39 H 6.606495 8.662575 4.894171 3.488738 7.462120 40 H 5.122299 7.213162 2.531138 5.640913 6.211023 41 H 4.199267 4.553907 4.943585 10.726039 4.595090 42 H 7.124685 6.246288 8.280079 14.923854 7.134925 43 H 6.711381 6.097361 7.438469 14.687997 6.981567 44 H 3.264294 3.957651 4.076514 10.949332 4.120785 45 H 2.522152 4.181757 2.755633 9.193607 3.747492 46 H 5.637459 6.960733 3.005681 9.656609 6.664931 47 H 6.639162 7.924170 3.473305 10.550680 7.744965 48 H 6.092311 6.952000 4.187287 11.338668 6.995591 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387881 1.551793 0.000000 14 C 4.799271 2.544999 1.563319 0.000000 15 C 5.895761 3.918993 2.562195 1.535135 0.000000 16 C 5.460969 2.976557 2.526617 1.506870 2.481707 17 C 7.237164 4.808356 4.825881 3.916766 4.665663 18 C 6.682254 4.390943 4.276525 3.673136 4.351135 19 C 10.351942 8.950611 8.926301 8.920865 9.277169 20 C 7.385808 5.362755 5.287020 4.937538 5.489077 21 C 8.364004 6.396536 6.524320 6.143588 6.775147 22 C 9.235681 7.470963 7.588839 7.340808 7.892287 23 C 9.235506 7.660076 7.623386 7.539375 7.942133 24 C 8.358921 6.822861 6.598876 6.600133 6.884960 25 C 7.391454 5.631151 5.347260 5.240381 5.574334 26 C 3.312001 2.515356 1.525467 2.537235 2.998610 27 C 3.731049 3.582970 2.536059 3.621109 3.663299 28 C 4.390886 4.718159 3.805955 4.763976 4.653400 29 C 4.696749 5.075495 4.348072 5.118546 5.093796 30 C 4.365326 4.385766 3.844213 4.417135 4.636447 31 C 3.675488 3.103686 2.557339 3.122549 3.616541 32 H 3.130745 4.462273 5.222129 6.634954 7.636030 33 H 1.080389 2.862036 3.592708 4.875952 5.919944 34 H 4.384479 2.659772 1.930754 2.487759 3.083548 35 H 4.915119 2.739741 2.164000 1.091829 2.153636 36 H 8.160479 5.769453 5.885359 4.952579 5.662278 37 H 8.605956 6.548379 6.812603 6.305922 7.047810 38 H 10.068578 8.329345 8.548132 8.269999 8.869710 39 H 8.607459 7.279383 6.940882 7.076524 7.227936 40 H 6.849140 5.148820 4.635141 4.618616 4.803459 41 H 4.020820 3.828562 2.732591 3.865132 3.816869 42 H 5.526923 6.122381 5.430866 6.168568 6.056903 43 H 5.009392 5.062146 4.689651 5.088550 5.347405 44 H 2.724519 1.089772 2.184636 2.815752 4.227361 45 H 3.298826 1.089333 2.176865 2.736185 4.181810 46 H 6.072205 4.220914 2.782429 2.168840 1.091215 47 H 6.848094 4.711701 3.512104 2.171720 1.091911 48 H 5.883368 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501068 3.716758 1.398980 22 C 5.973234 4.402500 3.771874 2.452089 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869714 6.254573 5.763592 10.293903 6.770145 27 C 4.878027 7.244879 6.564948 10.538139 7.382440 28 C 6.127616 8.532007 7.913568 11.874381 8.759858 29 C 6.575957 8.988993 8.555620 12.916948 9.552387 30 C 5.869605 8.217453 7.963346 12.727860 9.094800 31 C 4.530670 6.859862 6.611975 11.483301 7.765742 32 H 6.776102 7.968583 7.066423 8.861432 7.144869 33 H 5.741008 7.650156 7.229977 11.269668 8.082857 34 H 2.448334 4.198269 3.183706 7.098949 3.787537 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742288 2.723915 4.581859 2.158092 38 H 6.859417 5.066813 4.644553 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590884 2.147741 41 H 4.900823 7.148288 6.294730 9.783827 6.925962 42 H 7.639238 10.054332 9.631250 13.935242 10.622325 43 H 6.509879 8.772610 8.658955 13.615410 9.865338 44 H 3.390302 5.162757 5.012900 9.863230 6.125603 45 H 2.567130 3.953396 3.546065 8.109809 4.479584 46 H 2.769494 4.793367 4.199236 8.596848 5.102569 47 H 2.685398 4.465282 4.391482 9.444808 5.586433 48 H 3.436861 5.699103 5.407454 10.257624 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034600 9.074346 9.030408 7.929631 6.722196 27 C 8.706907 9.614745 9.372733 8.158680 7.075354 28 C 10.087030 10.996337 10.732077 9.497207 8.436750 29 C 10.841942 11.850216 11.712325 10.532924 9.391959 30 C 10.317993 11.425040 11.449085 10.364585 9.136121 31 C 8.964103 10.093780 10.177024 9.143591 7.884625 32 H 7.911647 8.349611 8.073697 7.316595 6.821327 33 H 9.087912 10.044830 10.102614 9.209409 8.161440 34 H 5.111326 6.001094 5.843995 4.730843 3.544400 35 H 6.797344 8.065861 8.394497 7.543131 6.170683 36 H 2.929072 4.246126 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269352 9.062946 8.689304 7.422394 6.439957 42 H 11.918755 12.916344 12.750171 11.550399 10.430813 43 H 11.041104 12.200245 12.307982 11.270264 10.009329 44 H 7.080201 8.232706 8.543695 7.774588 6.545570 45 H 5.411001 6.505199 6.800853 6.088259 4.905787 46 H 6.455755 7.444899 7.324879 6.171355 4.940075 47 H 6.781057 7.939142 8.094373 7.132305 5.818804 48 H 7.837394 8.942183 8.944715 7.837471 6.554478 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634995 5.624299 6.446018 7.207829 7.217141 33 H 3.157145 3.669718 4.074488 4.071764 3.605428 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761570 4.036354 4.988120 5.044746 4.092802 36 H 7.308935 8.320416 9.602254 10.029062 9.213591 37 H 8.333492 9.146137 10.511858 11.152734 10.504675 38 H 10.049760 10.635828 12.019119 12.842924 12.371283 39 H 8.154140 8.199420 9.485688 10.614110 10.587045 40 H 5.908111 6.144772 7.484267 8.489292 8.325894 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983701 4.915475 4.970133 4.035680 45 H 3.460783 4.488897 5.708139 6.128151 5.421873 46 H 3.319673 3.649498 4.729400 5.435583 5.219407 47 H 4.008632 4.724916 5.635380 5.959183 5.407618 48 H 2.672431 3.194764 3.928537 4.238829 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478631 0.000000 33 H 3.111011 4.160716 0.000000 34 H 4.435242 5.004065 4.964426 0.000000 35 H 2.826504 7.126600 4.787632 3.488938 0.000000 36 H 7.858767 8.777884 8.578478 5.238594 5.210597 37 H 9.129086 8.372558 9.263779 5.639248 6.806679 38 H 11.024699 9.101893 10.881003 7.023351 8.932360 39 H 9.441609 7.364083 9.483580 5.015680 8.082011 40 H 7.132774 6.461905 7.580658 2.761168 5.632133 41 H 3.363317 5.285645 4.228059 3.181217 4.520389 42 H 3.383823 7.987967 4.836153 6.933093 6.051103 43 H 2.132349 8.003792 4.109338 6.554703 4.561179 44 H 2.796550 5.157872 2.684937 3.642911 2.565387 45 H 4.097463 4.597674 3.787435 2.557343 3.027418 46 H 4.243299 7.408116 6.250051 2.659229 3.059987 47 H 4.430734 8.591761 6.841205 3.889455 2.515438 48 H 3.071875 7.889220 5.747747 3.759634 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316775 0.000000 38 H 4.708829 2.456551 0.000000 39 H 6.282355 4.951177 4.297159 0.000000 40 H 4.743922 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819881 10.106355 7.360463 5.463439 42 H 11.090376 12.235025 13.914212 11.590683 9.507946 43 H 9.719730 11.143859 13.114561 11.545669 9.241611 44 H 6.058439 7.090645 9.037105 8.289163 6.108431 45 H 4.861887 5.513426 7.321444 6.658325 4.598230 46 H 5.801131 6.886457 8.469186 6.398314 4.060818 47 H 5.352433 6.962337 8.867705 7.551733 5.161261 48 H 6.692328 8.111157 9.929695 8.105113 5.719171 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969113 4.509655 0.000000 45 H 4.571746 7.185848 6.067300 1.770541 0.000000 46 H 3.490889 6.389662 6.052987 4.763498 4.409061 47 H 4.893820 6.872698 5.986170 4.913115 4.827655 48 H 3.557317 5.134217 4.548552 4.419581 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751361536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000003 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3601 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000181 0.000000409 0.000000049 2 9 0.000000282 0.000000822 0.000000446 3 9 -0.000000017 0.000000584 0.000000068 4 8 -0.000000064 0.000000051 -0.000000053 5 7 0.000000588 -0.000000277 0.000000569 6 7 0.000000120 -0.000000263 0.000000080 7 7 0.000000932 -0.000000136 0.000000626 8 7 -0.000000280 -0.000000076 -0.000000095 9 7 -0.000000572 -0.000001652 -0.000000901 10 6 0.000000541 -0.000000471 0.000000459 11 6 0.000000303 -0.000000195 0.000000737 12 6 0.000000504 0.000000280 0.000000348 13 6 0.000000040 0.000000292 0.000000128 14 6 -0.000000087 0.000000451 -0.000000051 15 6 -0.000000296 0.000000622 -0.000000182 16 6 0.000000153 0.000000146 0.000000075 17 6 -0.000000112 0.000000011 -0.000000052 18 6 -0.000000074 -0.000000119 -0.000000470 19 6 -0.000000212 -0.000001513 -0.000000522 20 6 -0.000000237 -0.000000512 -0.000000299 21 6 -0.000000190 -0.000000634 -0.000000387 22 6 -0.000000366 -0.000000904 -0.000000415 23 6 -0.000000428 -0.000001076 -0.000000655 24 6 -0.000000408 -0.000000952 -0.000000728 25 6 -0.000000408 -0.000000614 -0.000000483 26 6 0.000000096 0.000000491 0.000000188 27 6 -0.000000000 0.000000456 0.000000121 28 6 0.000000014 0.000000648 0.000000178 29 6 0.000000147 0.000000900 0.000000331 30 6 0.000000219 0.000000948 0.000000443 31 6 0.000000225 0.000000746 0.000000355 32 1 0.000000587 -0.000000703 0.000000425 33 1 0.000000575 0.000000294 0.000000587 34 1 -0.000000113 -0.000000089 -0.000000105 35 1 0.000000023 0.000000648 0.000000157 36 1 -0.000000149 -0.000000054 -0.000000139 37 1 -0.000000086 -0.000000582 -0.000000234 38 1 -0.000000208 -0.000001117 -0.000000439 39 1 -0.000000482 -0.000001051 -0.000000682 40 1 -0.000000381 -0.000000501 -0.000000439 41 1 -0.000000070 0.000000247 -0.000000028 42 1 0.000000167 0.000001051 0.000000380 43 1 0.000000318 0.000001153 0.000000557 44 1 0.000000401 0.000000288 0.000000480 45 1 0.000000273 -0.000000015 0.000000250 46 1 -0.000000396 0.000000443 -0.000000301 47 1 -0.000000403 0.000000732 -0.000000244 48 1 -0.000000288 0.000000792 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001652 RMS 0.000000496 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 0.000000079 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 36 45 DE= -1.32D-11 DEPred=-6.32D-12 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00287 0.00309 0.00420 0.00784 Eigenvalues --- 0.00984 0.01109 0.01285 0.01495 0.01647 Eigenvalues --- 0.01813 0.01890 0.02037 0.02113 0.02125 Eigenvalues --- 0.02176 0.02187 0.02214 0.02221 0.02229 Eigenvalues --- 0.02237 0.02239 0.02257 0.02264 0.02272 Eigenvalues --- 0.02286 0.02297 0.02308 0.02335 0.02433 Eigenvalues --- 0.02466 0.02519 0.02699 0.03285 0.04412 Eigenvalues --- 0.04773 0.04929 0.05167 0.05469 0.05528 Eigenvalues --- 0.05608 0.05989 0.06693 0.06942 0.07130 Eigenvalues --- 0.07331 0.08487 0.08541 0.09537 0.12712 Eigenvalues --- 0.14978 0.15640 0.15805 0.15970 0.15980 Eigenvalues --- 0.15994 0.16001 0.16001 0.16006 0.16014 Eigenvalues --- 0.16032 0.16115 0.16236 0.17292 0.17570 Eigenvalues --- 0.18948 0.19360 0.20932 0.22030 0.22103 Eigenvalues --- 0.22625 0.23045 0.23291 0.23492 0.23792 Eigenvalues --- 0.24134 0.24541 0.24834 0.24959 0.25002 Eigenvalues --- 0.25133 0.25413 0.25810 0.25960 0.26832 Eigenvalues --- 0.28318 0.29507 0.29639 0.30304 0.31482 Eigenvalues --- 0.32893 0.33686 0.34126 0.34593 0.34678 Eigenvalues --- 0.34771 0.34953 0.35034 0.35293 0.35512 Eigenvalues --- 0.35540 0.35573 0.35597 0.35602 0.35800 Eigenvalues --- 0.35841 0.35960 0.36095 0.36301 0.36524 Eigenvalues --- 0.38672 0.40405 0.40821 0.42472 0.42787 Eigenvalues --- 0.43253 0.43686 0.46105 0.46187 0.46661 Eigenvalues --- 0.47096 0.47290 0.47583 0.47829 0.48046 Eigenvalues --- 0.48530 0.49069 0.49796 0.51496 0.52362 Eigenvalues --- 0.52890 0.53224 0.53977 0.56082 0.59996 Eigenvalues --- 0.64342 0.67376 1.31075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.39369083D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37607 0.62393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 -0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 -0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 0.00000 -0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 -0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 -0.00000 0.00000 0.00000 2.49234 R13 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D97 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 0.00000 0.00000 0.00000 -3.13435 D99 3.13812 -0.00000 -0.00000 -0.00000 -0.00000 3.13812 D100 0.00407 0.00000 -0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 -0.00000 -0.00000 -0.00000 -3.12619 D102 0.01442 -0.00000 -0.00000 -0.00000 -0.00000 0.01442 D103 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 -0.00000 0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 -0.00000 0.00000 -3.13829 D108 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D120 0.00083 0.00000 -0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 -0.00000 0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 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 0.000006 0.000004 NO Predicted change in Energy=-7.411738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977005 7.926775 6.671601 2 9 0 -1.995470 10.816290 2.821815 3 9 0 2.361791 9.384840 -0.060044 4 8 0 1.085300 8.420442 4.463556 5 7 0 1.126577 11.194118 5.091343 6 7 0 2.136242 10.915696 5.946905 7 7 0 2.712293 12.610452 4.572617 8 7 0 -0.491012 7.381820 6.489711 9 7 0 3.766929 4.254395 11.993166 10 6 0 3.059180 11.788216 5.596768 11 6 0 1.491611 12.203754 4.282787 12 6 0 -0.102517 10.427937 5.113348 13 6 0 -0.055454 9.191602 4.176693 14 6 0 -1.349963 8.337167 4.372015 15 6 0 -1.364793 7.114925 3.443282 16 6 0 -1.476349 7.878742 5.801886 17 6 0 -2.193027 7.230528 8.033388 18 6 0 -0.873611 7.014398 7.765435 19 6 0 2.984401 4.723142 11.280991 20 6 0 0.121738 6.432064 8.682926 21 6 0 -0.114306 6.373275 10.060595 22 6 0 0.817883 5.811693 10.914941 23 6 0 2.013766 5.303417 10.398942 24 6 0 2.264809 5.364295 9.025746 25 6 0 1.323498 5.925047 8.179360 26 6 0 0.066500 9.650689 2.727067 27 6 0 1.175797 9.299309 1.962191 28 6 0 1.278329 9.739983 0.654535 29 6 0 0.313166 10.529153 0.055916 30 6 0 -0.798742 10.887119 0.807611 31 6 0 -0.898470 10.445633 2.113512 32 1 0 4.014102 11.838677 6.100841 33 1 0 0.844442 12.606693 3.517245 34 1 0 0.922083 7.982242 5.321107 35 1 0 -2.207821 8.970840 4.138287 36 1 0 -2.743217 7.005220 8.934120 37 1 0 -1.027525 6.784372 10.475252 38 1 0 0.628427 5.772120 11.981179 39 1 0 3.192589 4.970507 8.627366 40 1 0 1.512928 5.967229 7.114070 41 1 0 1.952795 8.684026 2.394459 42 1 0 0.432517 10.852795 -0.970794 43 1 0 -1.588971 11.502870 0.395266 44 1 0 -0.928853 11.082237 4.836471 45 1 0 -0.243745 10.104468 6.143915 46 1 0 -0.480481 6.499499 3.616471 47 1 0 -2.253822 6.508275 3.627325 48 1 0 -1.373901 7.424023 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912592 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649892 4.233975 4.798171 0.000000 5 N 5.478333 3.878232 5.597858 2.844134 0.000000 6 N 5.966920 5.181420 6.203049 3.087247 1.352380 7 N 7.662290 5.333606 5.655879 4.496131 2.188510 8 N 2.551514 5.245230 7.419559 2.769259 4.371000 9 N 9.342702 12.664019 13.174814 9.013440 10.137375 10 C 7.245794 5.847605 6.185635 4.064760 2.084073 11 C 6.630800 4.027310 5.250111 3.809359 1.344015 12 C 4.116631 2.997534 5.824503 2.421399 1.448513 13 C 4.044727 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698699 3.805795 5.595822 2.957750 5.055971 16 C 1.735131 4.216574 7.166719 2.940512 4.274554 17 C 1.718676 6.329077 9.533680 4.990694 5.948567 18 C 2.540310 6.336586 8.793460 4.088606 5.349914 19 C 8.188291 11.553494 12.277546 7.984612 9.145315 20 C 3.985199 7.619491 9.496117 4.762897 6.048664 21 C 4.700393 8.699373 10.845640 6.079210 7.033761 22 C 6.072947 9.922682 11.644798 6.964011 7.935999 23 C 6.758912 10.192085 11.232521 6.768065 7.978601 24 C 6.291655 9.293169 9.936084 5.616480 7.124741 25 C 4.977407 7.977662 8.996443 4.482291 6.110461 26 C 5.272016 2.370511 3.620362 2.359419 3.015914 27 C 6.427142 3.618994 2.345918 2.652814 3.658458 28 C 7.589510 4.071031 1.345600 4.035726 4.671488 29 C 7.833574 3.614200 2.349418 4.946731 5.143864 30 C 6.920610 2.343969 3.605362 4.795836 4.706534 31 C 5.607239 1.357382 4.059424 3.682316 3.678113 32 H 8.031459 6.921867 6.834321 4.789877 3.126075 33 H 6.815794 3.428449 5.047740 4.298630 2.133718 34 H 4.126718 4.773929 5.744286 0.976756 3.226570 35 H 2.845943 2.276813 6.219222 3.354606 4.119404 36 H 2.454163 7.241799 10.612195 6.053622 6.876708 37 H 4.424175 8.704503 11.368481 6.578848 7.285087 38 H 6.770030 10.780651 12.690442 7.983545 8.781575 39 H 7.115367 9.736199 9.779962 5.803450 7.450182 40 H 4.918852 7.365168 7.991779 3.636804 5.617923 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865249 4.503370 2.589682 5.989543 6.111279 43 H 7.355778 2.554364 4.505760 5.762298 5.433476 44 H 4.185639 2.295046 6.138839 3.358725 2.074192 45 H 3.534333 3.822509 6.767258 2.725053 2.042799 46 H 4.195660 4.643420 5.469960 2.619015 5.176613 47 H 3.435513 4.390283 6.570783 3.937690 5.960501 48 H 4.593126 3.474835 4.882230 3.363344 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436821 6.424563 0.000000 9 N 9.142720 11.224994 7.628818 0.000000 10 C 1.317460 1.358414 5.728659 9.908242 0.000000 11 C 2.200894 1.318890 5.661479 11.305721 2.087221 12 C 2.438190 3.602627 3.365134 10.020834 3.475684 13 C 3.302981 4.416528 2.969019 10.004192 4.296506 14 C 4.613320 5.899419 2.476918 10.046569 5.731519 15 C 5.742058 6.935333 3.180480 10.373895 6.785918 16 C 4.721751 6.437772 1.300355 8.885933 5.991418 17 C 6.056108 8.061184 2.302756 7.749727 7.368536 18 C 5.252275 7.373508 1.381613 6.857546 6.554334 19 C 8.217028 10.357895 6.488715 1.157267 9.068145 20 C 5.625566 7.859905 2.467325 5.383989 6.844071 21 C 6.528476 8.775532 3.729650 4.825813 7.701841 22 C 7.243638 9.488782 4.874542 3.504942 8.308141 23 C 7.164726 9.371594 5.086823 2.591443 8.136731 24 C 6.349318 8.516889 4.253990 3.506255 7.325003 25 C 5.527294 7.722175 2.875682 4.827685 6.637704 26 C 4.031307 4.377953 4.429004 11.343445 4.664798 27 C 4.406031 4.487629 5.191671 11.523262 4.790818 28 C 5.488852 5.064308 6.537643 12.839367 5.638471 29 C 6.178736 5.521613 7.207366 13.921171 6.310853 30 C 5.918386 5.428859 6.683418 13.782417 6.215429 31 C 4.911755 4.875576 5.357619 12.558062 5.440458 32 H 2.098082 2.150770 6.349082 9.607389 1.080977 33 H 3.229779 2.145388 6.157783 12.253287 3.146329 34 H 3.235886 5.018508 1.929502 8.155143 4.373627 35 H 5.091605 6.135384 3.316868 10.938081 6.148664 36 H 6.929964 8.955665 3.345055 7.701091 8.226954 37 H 6.898057 9.097832 4.065628 5.629532 8.095630 38 H 8.071080 10.295245 5.830994 3.486234 9.102893 39 H 6.606513 8.662589 4.894172 3.488738 7.462136 40 H 5.122316 7.213174 2.531139 5.640913 6.211038 41 H 4.199271 4.553903 4.943584 10.726038 4.595091 42 H 7.124690 6.246291 8.280079 14.923855 7.134931 43 H 6.711385 6.097366 7.438469 14.688000 6.981572 44 H 3.264294 3.957652 4.076517 10.949341 4.120785 45 H 2.522151 4.181758 2.755636 9.193617 3.747491 46 H 5.637460 6.960730 3.005679 9.656604 6.664930 47 H 6.639163 7.924169 3.473303 10.550674 7.744965 48 H 6.092313 6.952000 4.187286 11.338664 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387879 1.551793 0.000000 14 C 4.799271 2.544999 1.563319 0.000000 15 C 5.895760 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976558 2.526617 1.506870 2.481707 17 C 7.237164 4.808357 4.825881 3.916767 4.665663 18 C 6.682254 4.390945 4.276525 3.673136 4.351134 19 C 10.351948 8.950618 8.926304 8.920865 9.277165 20 C 7.385810 5.362759 5.287021 4.937538 5.489075 21 C 8.364002 6.396537 6.524319 6.143587 6.775145 22 C 9.235682 7.470965 7.588839 7.340807 7.892285 23 C 9.235510 7.660083 7.623388 7.539375 7.942130 24 C 8.358929 6.822870 6.598880 6.600133 6.884956 25 C 7.391461 5.631160 5.347264 5.240381 5.574330 26 C 3.312000 2.515356 1.525467 2.537235 2.998610 27 C 3.731046 3.582970 2.536059 3.621110 3.663299 28 C 4.390884 4.718159 3.805955 4.763976 4.653399 29 C 4.696749 5.075495 4.348072 5.118546 5.093795 30 C 4.365328 4.385766 3.844213 4.417135 4.636445 31 C 3.675489 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222130 6.634954 7.636031 33 H 1.080390 2.862037 3.592706 4.875952 5.919941 34 H 4.384476 2.659773 1.930755 2.487758 3.083547 35 H 4.915120 2.739741 2.164000 1.091829 2.153636 36 H 8.160479 5.769453 5.885359 4.952579 5.662278 37 H 8.605950 6.548376 6.812601 6.305921 7.047809 38 H 10.068576 8.329346 8.548131 8.269998 8.869708 39 H 8.607471 7.279395 6.940887 7.076524 7.227931 40 H 6.849150 5.148831 4.635147 4.618616 4.803453 41 H 4.020815 3.828562 2.732591 3.865133 3.816870 42 H 5.526924 6.122381 5.430866 6.168568 6.056902 43 H 5.009395 5.062146 4.689651 5.088549 5.347403 44 H 2.724520 1.089772 2.184636 2.815753 4.227361 45 H 3.298827 1.089333 2.176865 2.736184 4.181810 46 H 6.072202 4.220914 2.782429 2.168840 1.091215 47 H 6.848093 4.711702 3.512104 2.171720 1.091911 48 H 5.883367 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606032 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501068 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452089 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452554 2.418762 25 C 4.160343 3.753869 2.487028 3.717968 1.398167 26 C 3.869715 6.254573 5.763592 10.293905 6.770145 27 C 4.878027 7.244878 6.564947 10.538139 7.382440 28 C 6.127616 8.532007 7.913568 11.874381 8.759857 29 C 6.575957 8.988993 8.555620 12.916949 9.552387 30 C 5.869605 8.217454 7.963347 12.727862 9.094800 31 C 4.530670 6.859862 6.611976 11.483303 7.765743 32 H 6.776099 7.968578 7.066420 8.861438 7.144868 33 H 5.741008 7.650158 7.229978 11.269674 8.082859 34 H 2.448333 4.198267 3.183705 7.098951 3.787536 35 H 2.120210 4.266230 4.331741 9.798996 5.703155 36 H 3.489826 1.079255 2.204844 6.597067 2.932504 37 H 4.820731 2.742289 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644553 2.672308 3.401577 39 H 6.183863 5.870721 4.631890 2.673248 3.401376 40 H 3.783052 4.021837 2.686337 4.590884 2.147741 41 H 4.900823 7.148288 6.294729 9.783826 6.925960 42 H 7.639238 10.054333 9.631249 13.935243 10.622324 43 H 6.509879 8.772611 8.658956 13.615412 9.865339 44 H 3.390304 5.162759 5.012903 9.863239 6.125608 45 H 2.567130 3.953396 3.546067 8.109818 4.479589 46 H 2.769494 4.793367 4.199235 8.596843 5.102566 47 H 2.685397 4.465282 4.391480 9.444802 5.586430 48 H 3.436861 5.699103 5.407453 10.257620 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034598 9.074345 9.030409 7.929634 6.722198 27 C 8.706905 9.614743 9.372732 8.158682 7.075355 28 C 10.087027 10.996335 10.732076 9.497208 8.436751 29 C 10.841940 11.850215 11.712325 10.532926 9.391960 30 C 10.317992 11.425040 11.449086 10.364588 9.136123 31 C 8.964103 10.093781 10.177026 9.143594 7.884627 32 H 7.911639 8.349606 8.073701 7.316606 6.821335 33 H 9.087911 10.044831 10.102619 9.209417 8.161446 34 H 5.111323 6.001093 5.843996 4.730846 3.544403 35 H 6.797344 8.065862 8.394498 7.543132 6.170684 36 H 2.929074 4.246126 5.260297 5.270803 4.274881 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269349 9.062943 8.689303 7.422394 6.439958 42 H 11.918753 12.916343 12.750171 11.550400 10.430813 43 H 11.041104 12.200246 12.307984 11.270267 10.009331 44 H 7.080204 8.232710 8.543703 7.774598 6.545579 45 H 5.411002 6.505202 6.800861 6.088271 4.905798 46 H 6.455753 7.444896 7.324875 6.171350 4.940070 47 H 6.781056 7.939140 8.094368 7.132298 5.818797 48 H 7.837393 8.942181 8.944712 7.837467 6.554474 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634998 5.624303 6.446023 7.207836 7.217147 33 H 3.157141 3.669711 4.074481 4.071760 3.605427 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036354 4.988120 5.044747 4.092803 36 H 7.308935 8.320415 9.602254 10.029062 9.213592 37 H 8.333489 9.146133 10.511854 11.152731 10.504673 38 H 10.049758 10.635825 12.019116 12.842922 12.371283 39 H 8.154144 8.199423 9.485691 10.614113 10.587049 40 H 5.908115 6.144776 7.484270 8.489294 8.325897 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983701 4.915474 4.970133 4.035680 45 H 3.460783 4.488897 5.708139 6.128151 5.421873 46 H 3.319672 3.649498 4.729398 5.435581 5.219406 47 H 4.008631 4.724916 5.635380 5.959182 5.407617 48 H 2.672431 3.194765 3.928537 4.238828 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478636 0.000000 33 H 3.111011 4.160716 0.000000 34 H 4.435242 5.004065 4.964423 0.000000 35 H 2.826504 7.126600 4.787633 3.488938 0.000000 36 H 7.858767 8.777878 8.578481 5.238593 5.210597 37 H 9.129084 8.372543 9.263776 5.639244 6.806678 38 H 11.024699 9.101884 10.881003 7.023348 8.932360 39 H 9.441614 7.364101 9.483590 5.015685 8.082013 40 H 7.132778 6.461920 7.580667 2.761175 5.632134 41 H 3.363317 5.285648 4.228050 3.181217 4.520389 42 H 3.383823 7.987975 4.836149 6.933093 6.051103 43 H 2.132349 8.003798 4.109341 6.554703 4.561179 44 H 2.796550 5.157872 2.684939 3.642912 2.565388 45 H 4.097463 4.597673 3.787436 2.557345 3.027416 46 H 4.243298 7.408116 6.250047 2.659228 3.059987 47 H 4.430734 8.591760 6.841204 3.889454 2.515438 48 H 3.071873 7.889222 5.747744 3.759634 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316778 0.000000 38 H 4.708831 2.456552 0.000000 39 H 6.282353 4.951177 4.297159 0.000000 40 H 4.743920 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819876 10.106352 7.360465 5.463442 42 H 11.090377 12.235022 13.914210 11.590686 9.507948 43 H 9.719731 11.143858 13.114561 11.545673 9.241614 44 H 6.058441 7.090644 9.037108 8.289175 6.108442 45 H 4.861887 5.513423 7.321446 6.658340 4.598244 46 H 5.801131 6.886457 8.469184 6.398307 4.060811 47 H 5.352433 6.962338 8.867703 7.551724 5.161252 48 H 6.692328 8.111156 9.929694 8.105109 5.719166 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969112 4.509655 0.000000 45 H 4.571746 7.185848 6.067300 1.770541 0.000000 46 H 3.490888 6.389660 6.052985 4.763499 4.409061 47 H 4.893820 6.872698 5.986168 4.913116 4.827654 48 H 3.557319 5.134216 4.548550 4.419581 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724436 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750250994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000000 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2042 974. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2783 368. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000338 0.000000003 2 9 0.000000294 0.000000831 0.000000469 3 9 -0.000000049 0.000000576 0.000000070 4 8 -0.000000058 0.000000035 -0.000000039 5 7 0.000000467 0.000000090 0.000000307 6 7 0.000000581 -0.000000487 0.000000517 7 7 0.000000430 -0.000000299 0.000000553 8 7 -0.000000157 -0.000000020 -0.000000200 9 7 -0.000000418 -0.000001675 -0.000000768 10 6 0.000000554 -0.000000525 0.000000467 11 6 0.000000625 0.000000164 0.000000439 12 6 0.000000195 0.000000045 0.000000319 13 6 0.000000092 0.000000247 0.000000123 14 6 -0.000000069 0.000000470 0.000000061 15 6 -0.000000297 0.000000615 -0.000000176 16 6 -0.000000167 0.000000306 -0.000000160 17 6 -0.000000105 -0.000000020 -0.000000156 18 6 -0.000000223 -0.000000228 -0.000000029 19 6 -0.000000611 -0.000001317 -0.000000884 20 6 -0.000000248 -0.000000494 -0.000000369 21 6 -0.000000189 -0.000000731 -0.000000323 22 6 -0.000000184 -0.000001042 -0.000000495 23 6 -0.000000334 -0.000001113 -0.000000559 24 6 -0.000000401 -0.000000905 -0.000000489 25 6 -0.000000304 -0.000000616 -0.000000437 26 6 0.000000096 0.000000504 0.000000204 27 6 0.000000018 0.000000435 0.000000083 28 6 0.000000038 0.000000637 0.000000185 29 6 0.000000153 0.000000906 0.000000328 30 6 0.000000238 0.000000976 0.000000421 31 6 0.000000197 0.000000766 0.000000369 32 1 0.000000570 -0.000000729 0.000000427 33 1 0.000000660 0.000000195 0.000000740 34 1 -0.000000083 -0.000000070 -0.000000129 35 1 0.000000032 0.000000638 0.000000169 36 1 -0.000000126 -0.000000061 -0.000000151 37 1 -0.000000131 -0.000000612 -0.000000240 38 1 -0.000000242 -0.000001132 -0.000000491 39 1 -0.000000491 -0.000000980 -0.000000690 40 1 -0.000000360 -0.000000461 -0.000000483 41 1 -0.000000084 0.000000236 -0.000000034 42 1 0.000000167 0.000001054 0.000000386 43 1 0.000000323 0.000001166 0.000000564 44 1 0.000000411 0.000000319 0.000000463 45 1 0.000000279 -0.000000005 0.000000315 46 1 -0.000000403 0.000000441 -0.000000313 47 1 -0.000000396 0.000000739 -0.000000247 48 1 -0.000000290 0.000000794 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001675 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000039 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 36 46 DE= -1.77D-11 DEPred=-7.41D-12 R= 2.39D+00 Trust test= 2.39D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00253 0.00303 0.00397 0.00432 0.00784 Eigenvalues --- 0.00991 0.01094 0.01273 0.01501 0.01645 Eigenvalues --- 0.01814 0.01891 0.02052 0.02115 0.02125 Eigenvalues --- 0.02176 0.02186 0.02213 0.02221 0.02230 Eigenvalues --- 0.02237 0.02240 0.02259 0.02264 0.02272 Eigenvalues --- 0.02287 0.02297 0.02311 0.02335 0.02435 Eigenvalues --- 0.02468 0.02520 0.02696 0.03285 0.04401 Eigenvalues --- 0.04761 0.04972 0.05168 0.05456 0.05531 Eigenvalues --- 0.05608 0.05994 0.06690 0.06962 0.07322 Eigenvalues --- 0.07436 0.08490 0.08553 0.09541 0.12706 Eigenvalues --- 0.15070 0.15589 0.15812 0.15967 0.15980 Eigenvalues --- 0.15994 0.16001 0.16001 0.16006 0.16014 Eigenvalues --- 0.16033 0.16106 0.16249 0.17335 0.17572 Eigenvalues --- 0.18921 0.19326 0.20955 0.22025 0.22067 Eigenvalues --- 0.22681 0.23042 0.23274 0.23487 0.23754 Eigenvalues --- 0.24120 0.24540 0.24817 0.24947 0.25004 Eigenvalues --- 0.25136 0.25379 0.25805 0.26014 0.26762 Eigenvalues --- 0.28242 0.29533 0.29668 0.30289 0.31285 Eigenvalues --- 0.32890 0.33676 0.34153 0.34593 0.34687 Eigenvalues --- 0.34789 0.34954 0.35025 0.35241 0.35506 Eigenvalues --- 0.35537 0.35572 0.35596 0.35601 0.35775 Eigenvalues --- 0.35847 0.35967 0.36080 0.36305 0.36531 Eigenvalues --- 0.38653 0.40250 0.40816 0.42433 0.42758 Eigenvalues --- 0.43218 0.43653 0.46082 0.46166 0.46665 Eigenvalues --- 0.47069 0.47285 0.47567 0.47800 0.47957 Eigenvalues --- 0.48554 0.49155 0.49731 0.51484 0.52314 Eigenvalues --- 0.52796 0.53130 0.53978 0.56051 0.59957 Eigenvalues --- 0.64337 0.67354 1.31029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.41164331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53153048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 -0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 -0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20662 0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 -0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 -0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 -0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14236 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11359 -0.00000 0.00000 -0.00000 -0.00000 3.11358 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25994 0.00000 0.00000 -0.00001 -0.00001 1.25993 D6 -0.84858 -0.00000 0.00000 -0.00001 -0.00001 -0.84858 D7 -2.94677 0.00000 0.00000 -0.00001 -0.00001 -2.94678 D8 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 -0.00000 0.00000 0.00000 0.00000 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0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.541712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977014 7.926754 6.671593 2 9 0 -1.995463 10.816303 2.821825 3 9 0 2.361779 9.384834 -0.060051 4 8 0 1.085296 8.420429 4.463549 5 7 0 1.126589 11.194106 5.091343 6 7 0 2.136260 10.915673 5.946896 7 7 0 2.712306 12.610437 4.572614 8 7 0 -0.491015 7.381822 6.489711 9 7 0 3.766938 4.254434 11.993178 10 6 0 3.059198 11.788192 5.596757 11 6 0 1.491620 12.203746 4.282791 12 6 0 -0.102507 10.427929 5.113351 13 6 0 -0.055454 9.191597 4.176692 14 6 0 -1.349968 8.337168 4.372014 15 6 0 -1.364807 7.114931 3.443277 16 6 0 -1.476353 7.878738 5.801884 17 6 0 -2.193035 7.230508 8.033380 18 6 0 -0.873616 7.014391 7.765432 19 6 0 2.984407 4.723172 11.281000 20 6 0 0.121735 6.432063 8.682926 21 6 0 -0.114323 6.373251 10.060592 22 6 0 0.817869 5.811679 10.914940 23 6 0 2.013769 5.303436 10.398949 24 6 0 2.264826 5.364337 9.025756 25 6 0 1.323512 5.925079 8.179367 26 6 0 0.066499 9.650688 2.727067 27 6 0 1.175791 9.299303 1.962187 28 6 0 1.278322 9.739981 0.654532 29 6 0 0.313162 10.529161 0.055919 30 6 0 -0.798741 10.887132 0.807618 31 6 0 -0.898468 10.445641 2.113518 32 1 0 4.014124 11.838647 6.100823 33 1 0 0.844447 12.606693 3.517257 34 1 0 0.922081 7.982233 5.321103 35 1 0 -2.207822 8.970848 4.138292 36 1 0 -2.743227 7.005193 8.934109 37 1 0 -1.027555 6.784323 10.475245 38 1 0 0.628402 5.772088 11.981176 39 1 0 3.192619 4.970574 8.627381 40 1 0 1.512952 5.967278 7.114079 41 1 0 1.952786 8.684014 2.394450 42 1 0 0.432513 10.852805 -0.970791 43 1 0 -1.588967 11.502889 0.395278 44 1 0 -0.928842 11.082234 4.836479 45 1 0 -0.243734 10.104458 6.143918 46 1 0 -0.480498 6.499500 3.616461 47 1 0 -2.253839 6.508284 3.627320 48 1 0 -1.373917 7.424033 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912600 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649896 4.233975 4.798171 0.000000 5 N 5.478351 3.878228 5.597858 2.844136 0.000000 6 N 5.966941 5.181416 6.203043 3.087245 1.352380 7 N 7.662308 5.333599 5.655880 4.496135 2.188510 8 N 2.551514 5.245227 7.419560 2.769259 4.370994 9 N 9.342703 12.664008 13.174817 9.013436 10.137348 10 C 7.245815 5.847599 6.185629 4.064760 2.084073 11 C 6.630816 4.027303 5.250116 3.809364 1.344015 12 C 4.116646 2.997533 5.824504 2.421400 1.448513 13 C 4.044733 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994304 5.875191 2.438406 3.848748 15 C 3.698688 3.805796 5.595820 2.957750 5.055971 16 C 1.735132 4.216575 7.166719 2.940513 4.274557 17 C 1.718676 6.329081 9.533681 4.990698 5.948579 18 C 2.540310 6.336586 8.793462 4.088608 5.349915 19 C 8.188292 11.553484 12.277549 7.984609 9.145290 20 C 3.985199 7.619487 9.496120 4.762897 6.048657 21 C 4.700392 8.699375 10.845650 6.079220 7.033771 22 C 6.072946 9.922681 11.644807 6.964018 7.936001 23 C 6.758912 10.192077 11.232524 6.768063 7.978582 24 C 6.291657 9.293156 9.936080 5.616469 7.124703 25 C 4.977409 7.977651 8.996439 4.482279 6.110427 26 C 5.272020 2.370511 3.620362 2.359418 3.015913 27 C 6.427144 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671487 29 C 7.833576 3.614200 2.349418 4.946731 5.143861 30 C 6.920614 2.343969 3.605362 4.795836 4.706530 31 C 5.607244 1.357382 4.059424 3.682316 3.678110 32 H 8.031481 6.921860 6.834311 4.789876 3.126075 33 H 6.815806 3.428442 5.047753 4.298637 2.133718 34 H 4.126722 4.773929 5.744287 0.976756 3.226568 35 H 2.845944 2.276814 6.219222 3.354606 4.119403 36 H 2.454162 7.241804 10.612196 6.053626 6.876723 37 H 4.424173 8.704512 11.368496 6.578865 7.285116 38 H 6.770028 10.780652 12.690456 7.983556 8.781587 39 H 7.115369 9.736181 9.779952 5.803430 7.450127 40 H 4.918855 7.365152 7.991767 3.636777 5.617870 41 H 6.570412 4.507546 2.585150 2.259023 3.775764 42 H 8.865251 4.503370 2.589682 5.989543 6.111276 43 H 7.355783 2.554364 4.505760 5.762298 5.433472 44 H 4.185654 2.295044 6.138841 3.358725 2.074191 45 H 3.534353 3.822509 6.767258 2.725053 2.042800 46 H 4.195650 4.643421 5.469957 2.619015 5.176614 47 H 3.435496 4.390285 6.570781 3.937690 5.960502 48 H 4.593116 3.474836 4.882228 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436815 6.424558 0.000000 9 N 9.142689 11.224964 7.628818 0.000000 10 C 1.317460 1.358414 5.728654 9.908210 0.000000 11 C 2.200894 1.318890 5.661474 11.305694 2.087221 12 C 2.438190 3.602626 3.365126 10.020812 3.475684 13 C 3.302979 4.416529 2.969016 10.004185 4.296505 14 C 4.613320 5.899419 2.476919 10.046571 5.731519 15 C 5.742057 6.935334 3.180488 10.373912 6.785917 16 C 4.721756 6.437775 1.300355 8.885933 5.991422 17 C 6.056126 8.061198 2.302756 7.749728 7.368553 18 C 5.252279 7.373511 1.381613 6.857546 6.554340 19 C 8.217001 10.357869 6.488716 1.157267 9.068117 20 C 5.625560 7.859900 2.467326 5.383989 6.844067 21 C 6.528493 8.775547 3.729652 4.825812 7.701860 22 C 7.243644 9.488789 4.874544 3.504942 8.308150 23 C 7.164705 9.371574 5.086823 2.591442 8.136709 24 C 6.349272 8.516847 4.253989 3.506255 7.324956 25 C 5.527252 7.722139 2.875681 4.827685 6.637664 26 C 4.031302 4.377952 4.429003 11.343440 4.664793 27 C 4.406025 4.487630 5.191671 11.523261 4.790813 28 C 5.488845 5.064306 6.537643 12.839367 5.638464 29 C 6.178729 5.521607 7.207366 13.921168 6.310845 30 C 5.918379 5.428852 6.683417 13.782411 6.215420 31 C 4.911750 4.875570 5.357618 12.558055 5.440452 32 H 2.098082 2.150770 6.349079 9.607354 1.080977 33 H 3.229779 2.145388 6.157777 12.253262 3.146329 34 H 3.235880 5.018508 1.929502 8.155139 4.373624 35 H 5.091605 6.135382 3.316867 10.938078 6.148663 36 H 6.929985 8.955682 3.345055 7.701093 8.226977 37 H 6.898096 9.097869 4.065631 5.629531 8.095672 38 H 8.071099 10.295264 5.830996 3.486233 9.102916 39 H 6.606444 8.662525 4.894170 3.488738 7.462064 40 H 5.122250 7.213117 2.531137 5.640912 6.210973 41 H 4.199266 4.553908 4.943584 10.726039 4.595089 42 H 7.124682 6.246284 8.280079 14.923853 7.134921 43 H 6.711378 6.097356 7.438468 14.687992 6.981563 44 H 3.264295 3.957650 4.076508 10.949317 4.120785 45 H 2.522153 4.181758 2.755625 9.193591 3.747493 46 H 5.637459 6.960732 3.005690 9.656626 6.664930 47 H 6.639162 7.924169 3.473313 10.550696 7.744965 48 H 6.092311 6.951999 4.187293 11.338682 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387881 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895761 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976559 2.526618 1.506870 2.481707 17 C 7.237175 4.808366 4.825885 3.916766 4.665658 18 C 6.682256 4.390944 4.276526 3.673137 4.351138 19 C 10.351924 8.950598 8.926297 8.920867 9.277181 20 C 7.385803 5.362751 5.287019 4.937539 5.489084 21 C 8.364012 6.396542 6.524325 6.143590 6.775150 22 C 9.235684 7.470964 7.588842 7.340810 7.892293 23 C 9.235492 7.660066 7.623382 7.539376 7.942145 24 C 8.358892 6.822840 6.598866 6.600134 6.884975 25 C 7.391429 5.631132 5.347251 5.240382 5.574348 26 C 3.312001 2.515356 1.525467 2.537235 2.998609 27 C 3.731050 3.582971 2.536059 3.621109 3.663297 28 C 4.390887 4.718159 3.805955 4.763975 4.653398 29 C 4.696748 5.075495 4.348072 5.118546 5.093794 30 C 4.365323 4.385766 3.844213 4.417135 4.636445 31 C 3.675486 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222128 6.634954 7.636029 33 H 1.080389 2.862036 3.592709 4.875952 5.919944 34 H 4.384477 2.659769 1.930754 2.487760 3.083553 35 H 4.915118 2.739740 2.163999 1.091829 2.153636 36 H 8.160493 5.769464 5.885363 4.952579 5.662272 37 H 8.605979 6.548395 6.812614 6.305926 7.047809 38 H 10.068589 8.329352 8.548138 8.270001 8.869714 39 H 8.607417 7.279354 6.940868 7.076524 7.227955 40 H 6.849100 5.148789 4.635124 4.618616 4.803477 41 H 4.020823 3.828563 2.732591 3.865131 3.816868 42 H 5.526922 6.122381 5.430866 6.168568 6.056902 43 H 5.009388 5.062145 4.689651 5.088550 5.347404 44 H 2.724518 1.089772 2.184636 2.815752 4.227360 45 H 3.298826 1.089333 2.176866 2.736185 4.181811 46 H 6.072205 4.220914 2.782428 2.168840 1.091215 47 H 6.848094 4.711702 3.512103 2.171720 1.091911 48 H 5.883368 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501068 3.716758 1.398980 22 C 5.973235 4.402500 3.771874 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160343 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254576 5.763593 10.293900 6.770144 27 C 4.878027 7.244880 6.564949 10.538138 7.382441 28 C 6.127616 8.532008 7.913569 11.874381 8.759858 29 C 6.575957 8.988995 8.555621 12.916947 9.552388 30 C 5.869606 8.217456 7.963347 12.727857 9.094800 31 C 4.530671 6.859865 6.611976 11.483297 7.765742 32 H 6.776104 7.968598 7.066426 8.861408 7.144865 33 H 5.741009 7.650165 7.229978 11.269652 8.082852 34 H 2.448335 4.198272 3.183708 7.098947 3.787537 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932504 37 H 4.820733 2.742285 2.723915 4.581859 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783052 4.021841 2.686338 4.590883 2.147741 41 H 4.900823 7.148289 6.294731 9.783828 6.925962 42 H 7.639238 10.054334 9.631251 13.935241 10.622325 43 H 6.509880 8.772614 8.658956 13.615406 9.865338 44 H 3.390304 5.162766 5.012900 9.863217 6.125598 45 H 2.567133 3.953408 3.546065 8.109794 4.479578 46 H 2.769494 4.793364 4.199241 8.596864 5.102578 47 H 2.685396 4.465274 4.391484 9.444823 5.586441 48 H 3.436861 5.699099 5.407457 10.257636 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034605 9.074349 9.030406 7.929624 6.722188 27 C 8.706913 9.614750 9.372732 8.158674 7.075347 28 C 10.087036 10.996343 10.732077 9.497202 8.436744 29 C 10.841947 11.850220 11.712324 10.532919 9.391953 30 C 10.317997 11.425043 11.449082 10.364578 9.136115 31 C 8.964107 10.093783 10.177021 9.143583 7.884618 32 H 7.911662 8.349618 8.073679 7.316555 6.821292 33 H 9.087919 10.044832 10.102602 9.209384 8.161417 34 H 5.111332 6.001099 5.843993 4.730835 3.544391 35 H 6.797344 8.065861 8.394496 7.543130 6.170682 36 H 2.929070 4.246124 5.260299 5.270807 4.274886 37 H 1.083932 2.131891 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269359 9.062952 8.689305 7.422388 6.439951 42 H 11.918760 12.916348 12.750170 11.550394 10.430808 43 H 11.041108 12.200247 12.307979 11.270257 10.009323 44 H 7.080206 8.232705 8.543684 7.774568 6.545551 45 H 5.411006 6.505199 6.800840 6.088236 4.905764 46 H 6.455761 7.444908 7.324895 6.171375 4.940093 47 H 6.781058 7.939147 8.094387 7.132325 5.818823 48 H 7.837398 8.942189 8.944727 7.837486 6.554491 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634992 5.624296 6.446014 7.207825 7.217137 33 H 3.157146 3.669722 4.074491 4.071765 3.605427 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036354 4.988120 5.044747 4.092803 36 H 7.308938 8.320417 9.602256 10.029064 9.213595 37 H 8.333502 9.146147 10.511868 11.152743 10.504684 38 H 10.049766 10.635836 12.019127 12.842931 12.371289 39 H 8.154128 8.199409 9.485678 10.614100 10.587034 40 H 5.908097 6.144759 7.484256 8.489281 8.325883 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983702 4.915475 4.970133 4.035680 45 H 3.460783 4.488897 5.708139 6.128151 5.421873 46 H 3.319671 3.649495 4.729396 5.435579 5.219405 47 H 4.008631 4.724914 5.635378 5.959182 5.407618 48 H 2.672430 3.194764 3.928536 4.238828 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478628 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004061 4.964425 0.000000 35 H 2.826505 7.126599 4.787630 3.488939 0.000000 36 H 7.858771 8.777903 8.578490 5.238598 5.210597 37 H 9.129095 8.372591 9.263799 5.639260 6.806680 38 H 11.024704 9.101912 10.881012 7.023358 8.932360 39 H 9.441597 7.364020 9.483543 5.015666 8.082009 40 H 7.132762 6.461851 7.580624 2.761148 5.632131 41 H 3.363317 5.285643 4.228064 3.181217 4.520389 42 H 3.383823 7.987962 4.836155 6.933093 6.051104 43 H 2.132349 8.003787 4.109336 6.554703 4.561181 44 H 2.796549 5.157872 2.684935 3.642908 2.565386 45 H 4.097463 4.597676 3.787435 2.557340 3.027417 46 H 4.243297 7.408116 6.250051 2.659235 3.059987 47 H 4.430734 8.591760 6.841205 3.889459 2.515438 48 H 3.071873 7.889219 5.747746 3.759639 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316768 0.000000 38 H 4.708827 2.456551 0.000000 39 H 6.282358 4.951177 4.297158 0.000000 40 H 4.743927 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819892 10.106365 7.360452 5.463424 42 H 11.090378 12.235035 13.914219 11.590674 9.507936 43 H 9.719734 11.143867 13.114566 11.545658 9.241601 44 H 6.058451 7.090660 9.037109 8.289135 6.108404 45 H 4.861901 5.513444 7.321450 6.658294 4.598197 46 H 5.801126 6.886459 8.469194 6.398337 4.060842 47 H 5.352423 6.962330 8.867706 7.551759 5.161288 48 H 6.692322 8.111157 9.929700 8.105132 5.719188 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969113 4.509655 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490885 6.389658 6.052985 4.763498 4.409062 47 H 4.893818 6.872697 5.986170 4.913115 4.827655 48 H 3.557317 5.134215 4.548550 4.419580 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752335827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000004 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3130 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2784 369. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000024 0.000000355 -0.000000015 2 9 0.000000259 0.000000828 0.000000463 3 9 -0.000000054 0.000000591 0.000000070 4 8 -0.000000106 0.000000037 -0.000000028 5 7 0.000000384 -0.000000131 0.000000431 6 7 0.000000301 -0.000000255 0.000000216 7 7 0.000000759 -0.000000126 0.000000538 8 7 -0.000000147 -0.000000087 -0.000000076 9 7 -0.000000473 -0.000001686 -0.000000812 10 6 0.000000575 -0.000000574 0.000000554 11 6 0.000000550 -0.000000150 0.000000683 12 6 0.000000291 0.000000092 0.000000337 13 6 0.000000180 0.000000451 0.000000113 14 6 -0.000000064 0.000000355 0.000000053 15 6 -0.000000262 0.000000625 -0.000000184 16 6 -0.000000186 0.000000283 -0.000000008 17 6 -0.000000125 0.000000025 -0.000000105 18 6 -0.000000129 -0.000000159 -0.000000344 19 6 -0.000000491 -0.000001352 -0.000000790 20 6 -0.000000220 -0.000000495 -0.000000351 21 6 -0.000000175 -0.000000680 -0.000000332 22 6 -0.000000167 -0.000001007 -0.000000485 23 6 -0.000000404 -0.000001098 -0.000000537 24 6 -0.000000454 -0.000000904 -0.000000599 25 6 -0.000000301 -0.000000658 -0.000000447 26 6 0.000000085 0.000000479 0.000000213 27 6 -0.000000025 0.000000466 0.000000107 28 6 0.000000038 0.000000622 0.000000208 29 6 0.000000148 0.000000911 0.000000316 30 6 0.000000236 0.000000964 0.000000403 31 6 0.000000284 0.000000700 0.000000405 32 1 0.000000590 -0.000000684 0.000000417 33 1 0.000000608 0.000000243 0.000000622 34 1 -0.000000085 -0.000000075 -0.000000115 35 1 0.000000004 0.000000642 0.000000149 36 1 -0.000000138 -0.000000081 -0.000000129 37 1 -0.000000136 -0.000000579 -0.000000238 38 1 -0.000000234 -0.000001117 -0.000000489 39 1 -0.000000501 -0.000001025 -0.000000691 40 1 -0.000000390 -0.000000486 -0.000000461 41 1 -0.000000080 0.000000259 -0.000000034 42 1 0.000000161 0.000001052 0.000000387 43 1 0.000000309 0.000001162 0.000000549 44 1 0.000000425 0.000000303 0.000000478 45 1 0.000000310 -0.000000001 0.000000240 46 1 -0.000000426 0.000000453 -0.000000317 47 1 -0.000000412 0.000000725 -0.000000245 48 1 -0.000000287 0.000000788 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001686 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000041 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 36 47 DE= -3.18D-12 DEPred=-7.54D-12 R= 4.22D-01 Trust test= 4.22D-01 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00257 0.00291 0.00324 0.00428 0.00782 Eigenvalues --- 0.00988 0.01097 0.01287 0.01498 0.01645 Eigenvalues --- 0.01813 0.01890 0.02043 0.02113 0.02125 Eigenvalues --- 0.02175 0.02186 0.02213 0.02221 0.02229 Eigenvalues --- 0.02237 0.02239 0.02258 0.02264 0.02272 Eigenvalues --- 0.02287 0.02297 0.02310 0.02335 0.02436 Eigenvalues --- 0.02466 0.02519 0.02700 0.03283 0.04418 Eigenvalues --- 0.04771 0.04949 0.05166 0.05453 0.05530 Eigenvalues --- 0.05606 0.05994 0.06690 0.06959 0.07221 Eigenvalues --- 0.07356 0.08487 0.08541 0.09528 0.12694 Eigenvalues --- 0.15016 0.15626 0.15803 0.15970 0.15979 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16032 0.16109 0.16236 0.17307 0.17562 Eigenvalues --- 0.18956 0.19354 0.20972 0.22030 0.22112 Eigenvalues --- 0.22687 0.23036 0.23278 0.23491 0.23777 Eigenvalues --- 0.24138 0.24522 0.24799 0.24944 0.25003 Eigenvalues --- 0.25123 0.25410 0.25820 0.26020 0.26833 Eigenvalues --- 0.28247 0.29522 0.29619 0.30307 0.31219 Eigenvalues --- 0.32885 0.33667 0.34108 0.34587 0.34681 Eigenvalues --- 0.34772 0.34958 0.35027 0.35260 0.35499 Eigenvalues --- 0.35537 0.35570 0.35595 0.35602 0.35778 Eigenvalues --- 0.35843 0.35966 0.36086 0.36296 0.36506 Eigenvalues --- 0.38683 0.40299 0.40856 0.42431 0.42772 Eigenvalues --- 0.43223 0.43689 0.46084 0.46143 0.46660 Eigenvalues --- 0.47045 0.47290 0.47508 0.47758 0.47966 Eigenvalues --- 0.48530 0.49046 0.49773 0.51465 0.52350 Eigenvalues --- 0.52807 0.53146 0.53975 0.56076 0.59952 Eigenvalues --- 0.64314 0.67343 1.31174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.07501379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57353509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12450 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89689 A21 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D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.999671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977001 7.926788 6.671604 2 9 0 -1.995476 10.816281 2.821808 3 9 0 2.361798 9.384849 -0.060039 4 8 0 1.085302 8.420451 4.463560 5 7 0 1.126568 11.194123 5.091347 6 7 0 2.136224 10.915708 5.946923 7 7 0 2.712289 12.610453 4.572625 8 7 0 -0.491011 7.381817 6.489709 9 7 0 3.766928 4.254379 11.993155 10 6 0 3.059165 11.788225 5.596787 11 6 0 1.491610 12.203751 4.282785 12 6 0 -0.102526 10.427941 5.113346 13 6 0 -0.055455 9.191604 4.176693 14 6 0 -1.349961 8.337163 4.372013 15 6 0 -1.364782 7.114920 3.443283 16 6 0 -1.476348 7.878742 5.801885 17 6 0 -2.193022 7.230541 8.033392 18 6 0 -0.873609 7.014402 7.765435 19 6 0 2.984401 4.723130 11.280982 20 6 0 0.121740 6.432064 8.682924 21 6 0 -0.114291 6.373299 10.060597 22 6 0 0.817897 5.811713 10.914940 23 6 0 2.013766 5.303409 10.398936 24 6 0 2.264796 5.364263 9.025736 25 6 0 1.323486 5.925020 8.179353 26 6 0 0.066500 9.650690 2.727066 27 6 0 1.175800 9.299314 1.962194 28 6 0 1.278332 9.739987 0.654537 29 6 0 0.313167 10.529152 0.055915 30 6 0 -0.798744 10.887113 0.807607 31 6 0 -0.898473 10.445629 2.113509 32 1 0 4.014082 11.838692 6.100871 33 1 0 0.844450 12.606683 3.517233 34 1 0 0.922083 7.982247 5.321110 35 1 0 -2.207821 8.970832 4.138281 36 1 0 -2.743210 7.005239 8.934127 37 1 0 -1.027498 6.784419 10.475257 38 1 0 0.628453 5.772159 11.981181 39 1 0 3.192565 4.970452 8.627352 40 1 0 1.512905 5.967183 7.114060 41 1 0 1.952800 8.684036 2.394464 42 1 0 0.432519 10.852792 -0.970796 43 1 0 -1.588975 11.502859 0.395259 44 1 0 -0.928862 11.082239 4.836463 45 1 0 -0.243759 10.104474 6.143913 46 1 0 -0.480468 6.499498 3.616477 47 1 0 -2.253809 6.508266 3.627324 48 1 0 -1.373888 7.424015 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912585 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649889 4.233975 4.798172 0.000000 5 N 5.478318 3.878237 5.597860 2.844131 0.000000 6 N 5.966898 5.181425 6.203064 3.087250 1.352380 7 N 7.662275 5.333617 5.655877 4.496121 2.188510 8 N 2.551514 5.245231 7.419558 2.769260 4.371002 9 N 9.342701 12.664022 13.174809 9.013438 10.137382 10 C 7.245774 5.847613 6.185647 4.064757 2.084073 11 C 6.630789 4.027319 5.250101 3.809348 1.344015 12 C 4.116618 2.997534 5.824503 2.421399 1.448513 13 C 4.044722 2.870360 4.881634 1.406520 2.498770 14 C 2.846715 2.994302 5.875192 2.438406 3.848747 15 C 3.698708 3.805796 5.595823 2.957750 5.055970 16 C 1.735131 4.216572 7.166719 2.940512 4.274551 17 C 1.718676 6.329073 9.533679 4.990691 5.948554 18 C 2.540309 6.336585 8.793458 4.088604 5.349909 19 C 8.188290 11.553496 12.277541 7.984610 9.145320 20 C 3.985198 7.619491 9.496115 4.762895 6.048663 21 C 4.700394 8.699368 10.845631 6.079200 7.033742 22 C 6.072947 9.922679 11.644788 6.964002 7.935985 23 C 6.758911 10.192087 11.232517 6.768064 7.978605 24 C 6.291654 9.293177 9.936087 5.616488 7.124764 25 C 4.977406 7.977670 8.996448 4.482301 6.110484 26 C 5.272013 2.370511 3.620361 2.359419 3.015916 27 C 6.427141 3.618994 2.345918 2.652815 3.658459 28 C 7.589509 4.071031 1.345600 4.035727 4.671490 29 C 7.833572 3.614200 2.349417 4.946731 5.143868 30 C 6.920607 2.343969 3.605361 4.795837 4.706539 31 C 5.607234 1.357382 4.059424 3.682316 3.678118 32 H 8.031436 6.921875 6.834339 4.789876 3.126075 33 H 6.815788 3.428460 5.047715 4.298615 2.133718 34 H 4.126714 4.773930 5.744286 0.976756 3.226570 35 H 2.845943 2.276812 6.219222 3.354607 4.119406 36 H 2.454164 7.241795 10.612194 6.053618 6.876692 37 H 4.424177 8.704491 11.368466 6.578831 7.285052 38 H 6.770031 10.780643 12.690428 7.983532 8.781550 39 H 7.115365 9.736212 9.779971 5.803465 7.450219 40 H 4.918848 7.365182 7.991792 3.636827 5.617965 41 H 6.570410 4.507546 2.585150 2.259024 3.775761 42 H 8.865247 4.503370 2.589682 5.989544 6.111283 43 H 7.355774 2.554364 4.505760 5.762298 5.433482 44 H 4.185629 2.295045 6.138836 3.358725 2.074192 45 H 3.534316 3.822507 6.767259 2.725054 2.042798 46 H 4.195669 4.643421 5.469962 2.619016 5.176612 47 H 3.435528 4.390283 6.570784 3.937690 5.960501 48 H 4.593134 3.474837 4.882230 3.363343 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436820 6.424560 0.000000 9 N 9.142726 11.224994 7.628817 0.000000 10 C 1.317460 1.358414 5.728656 9.908243 0.000000 11 C 2.200894 1.318890 5.661479 11.305724 2.087221 12 C 2.438189 3.602627 3.365140 10.020844 3.475684 13 C 3.302984 4.416525 2.969020 10.004194 4.296507 14 C 4.613320 5.899418 2.476917 10.046566 5.731518 15 C 5.742059 6.935330 3.180474 10.373883 6.785917 16 C 4.721745 6.437767 1.300356 8.885932 5.991411 17 C 6.056086 8.061169 2.302756 7.749727 7.368514 18 C 5.252263 7.373499 1.381612 6.857545 6.554322 19 C 8.217033 10.357894 6.488714 1.157267 9.068144 20 C 5.625559 7.859898 2.467325 5.383988 6.844061 21 C 6.528447 8.775504 3.729647 4.825812 7.701808 22 C 7.243614 9.488759 4.874540 3.504942 8.308112 23 C 7.164728 9.371591 5.086821 2.591442 8.136728 24 C 6.349344 8.516908 4.253991 3.506254 7.325026 25 C 5.527319 7.722194 2.875684 4.827685 6.637726 26 C 4.031315 4.377955 4.429004 11.343445 4.664805 27 C 4.406042 4.487626 5.191671 11.523259 4.790826 28 C 5.488865 5.064308 6.537642 12.839363 5.638482 29 C 6.178749 5.521619 7.207366 13.921169 6.310867 30 C 5.918397 5.428869 6.683418 13.782417 6.215442 31 C 4.911763 4.875584 5.357620 12.558063 5.440468 32 H 2.098082 2.150770 6.349078 9.607388 1.080977 33 H 3.229778 2.145388 6.157783 12.253290 3.146329 34 H 3.235888 5.018501 1.929502 8.155142 4.373624 35 H 5.091606 6.135388 3.316868 10.938080 6.148666 36 H 6.929938 8.955646 3.345055 7.701089 8.226929 37 H 6.898007 9.097788 4.065624 5.629532 8.095577 38 H 8.071044 10.295209 5.830992 3.486234 9.102851 39 H 6.606560 8.662626 4.894174 3.488737 7.462181 40 H 5.122366 7.213213 2.531143 5.640913 6.211084 41 H 4.199282 4.553895 4.943583 10.726034 4.595096 42 H 7.124703 6.246298 8.280079 14.923852 7.134946 43 H 6.711395 6.097379 7.438469 14.688001 6.981586 44 H 3.264292 3.957654 4.076525 10.949354 4.120785 45 H 2.522147 4.181757 2.755643 9.193631 3.747489 46 H 5.637461 6.960725 3.005671 9.656587 6.664928 47 H 6.639162 7.924167 3.473297 10.550659 7.744963 48 H 6.092317 6.951999 4.187281 11.338651 6.995594 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387875 1.551793 0.000000 14 C 4.799270 2.544999 1.563319 0.000000 15 C 5.895757 3.918993 2.562196 1.535135 0.000000 16 C 5.460965 2.976556 2.526617 1.506870 2.481708 17 C 7.237153 4.808348 4.825877 3.916767 4.665667 18 C 6.682249 4.390945 4.276524 3.673135 4.351132 19 C 10.351950 8.950627 8.926305 8.920862 9.277153 20 C 7.385807 5.362763 5.287021 4.937537 5.489069 21 C 8.363982 6.396527 6.524311 6.143584 6.775143 22 C 9.235666 7.470960 7.588833 7.340804 7.892280 23 C 9.235511 7.660090 7.623389 7.539372 7.942120 24 C 8.358947 6.822891 6.598889 6.600132 6.884941 25 C 7.391480 5.631182 5.347274 5.240381 5.574316 26 C 3.311997 2.515356 1.525467 2.537236 2.998610 27 C 3.731037 3.582970 2.536059 3.621110 3.663300 28 C 4.390877 4.718158 3.805955 4.763976 4.653400 29 C 4.696748 5.075495 4.348072 5.118546 5.093796 30 C 4.365332 4.385766 3.844212 4.417134 4.636446 31 C 3.675493 3.103686 2.557339 3.122549 3.616541 32 H 3.130745 4.462273 5.222132 6.634954 7.636031 33 H 1.080389 2.862038 3.592698 4.875950 5.919936 34 H 4.384469 2.659776 1.930755 2.487757 3.083544 35 H 4.915123 2.739742 2.164000 1.091829 2.153636 36 H 8.160466 5.769443 5.885355 4.952580 5.662284 37 H 8.605915 6.548353 6.812585 6.305917 7.047811 38 H 10.068551 8.329333 8.548121 8.269994 8.869706 39 H 8.607504 7.279426 6.940903 7.076525 7.227913 40 H 6.849186 5.148867 4.635166 4.618617 4.803434 41 H 4.020802 3.828562 2.732591 3.865133 3.816870 42 H 5.526923 6.122381 5.430866 6.168568 6.056903 43 H 5.009403 5.062146 4.689651 5.088549 5.347404 44 H 2.724524 1.089772 2.184636 2.815756 4.227363 45 H 3.298828 1.089333 2.176865 2.736183 4.181809 46 H 6.072196 4.220914 2.782430 2.168840 1.091215 47 H 6.848091 4.711702 3.512104 2.171720 1.091911 48 H 5.883364 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738002 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226722 0.000000 21 C 4.717858 3.027465 2.501068 3.716758 1.398980 22 C 5.973233 4.402502 3.771874 2.452088 2.418959 23 C 6.320294 5.196797 4.266118 1.434176 2.792547 24 C 5.541840 4.933547 3.763098 2.452553 2.418761 25 C 4.160343 3.753867 2.487028 3.717967 1.398167 26 C 3.869714 6.254571 5.763590 10.293904 6.770144 27 C 4.878027 7.244877 6.564946 10.538136 7.382438 28 C 6.127616 8.532005 7.913566 11.874378 8.759855 29 C 6.575956 8.988991 8.555618 12.916947 9.552386 30 C 5.869604 8.217451 7.963345 12.727862 9.094800 31 C 4.530669 6.859859 6.611974 11.483304 7.765743 32 H 6.776091 7.968553 7.066404 8.861435 7.144855 33 H 5.741007 7.650153 7.229976 11.269677 8.082859 34 H 2.448332 4.198264 3.183702 7.098949 3.787535 35 H 2.120210 4.266230 4.331742 9.798996 5.703156 36 H 3.489827 1.079255 2.204843 6.597065 2.932503 37 H 4.820728 2.742294 2.723914 4.581859 2.158092 38 H 6.859415 5.066817 4.644552 2.672308 3.401577 39 H 6.183863 5.870718 4.631889 2.673248 3.401376 40 H 3.783053 4.021833 2.686336 4.590884 2.147740 41 H 4.900823 7.148286 6.294727 9.783823 6.925958 42 H 7.639237 10.054331 9.631248 13.935240 10.622323 43 H 6.509878 8.772608 8.658954 13.615413 9.865339 44 H 3.390306 5.162755 5.012906 9.863251 6.125615 45 H 2.567127 3.953385 3.546067 8.109831 4.479595 46 H 2.769494 4.793371 4.199231 8.596827 5.102557 47 H 2.685398 4.465290 4.391479 9.444789 5.586424 48 H 3.436862 5.699107 5.407451 10.257608 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034590 9.074338 9.030409 7.929641 6.722206 27 C 8.706896 9.614735 9.372730 8.158687 7.075362 28 C 10.087018 10.996327 10.732073 9.497212 8.436756 29 C 10.841932 11.850207 11.712323 10.532931 9.391966 30 C 10.317985 11.425034 11.449086 10.364594 9.136130 31 C 8.964096 10.093775 10.177026 9.143601 7.884635 32 H 7.911600 8.349571 8.073695 7.316630 6.821357 33 H 9.087897 10.044820 10.102622 9.209433 8.161462 34 H 5.111313 6.001084 5.843994 4.730854 3.544413 35 H 6.797342 8.065861 8.394498 7.543134 6.170686 36 H 2.929078 4.246129 5.260296 5.270799 4.274877 37 H 1.083932 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269339 9.062933 8.689300 7.422399 6.439965 42 H 11.918745 12.916335 12.750169 11.550405 10.430819 43 H 11.041097 12.200241 12.307985 11.270273 10.009338 44 H 7.080199 8.232709 8.543714 7.774620 6.545601 45 H 5.410993 6.505199 6.800873 6.088297 4.905824 46 H 6.455749 7.444889 7.324861 6.171331 4.940052 47 H 6.781058 7.939138 8.094357 7.132278 5.818778 48 H 7.837390 8.942175 8.944701 7.837453 6.554462 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635008 5.624316 6.446040 7.207854 7.217162 33 H 3.157129 3.669691 4.074460 4.071747 3.605424 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761570 4.036354 4.988120 5.044746 4.092802 36 H 7.308932 8.320413 9.602253 10.029061 9.213589 37 H 8.333475 9.146118 10.511839 11.152717 10.504660 38 H 10.049747 10.635813 12.019103 12.842911 12.371273 39 H 8.154157 8.199434 9.485701 10.614123 10.587060 40 H 5.908131 6.144791 7.484283 8.489307 8.325910 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407119 3.867154 3.375855 2.163656 1.083347 44 H 2.736719 3.983698 4.915470 4.970129 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319674 3.649500 4.729401 5.435583 5.219408 47 H 4.008632 4.724916 5.635380 5.959183 5.407617 48 H 2.672431 3.194765 3.928537 4.238829 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478647 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004063 4.964414 0.000000 35 H 2.826504 7.126602 4.787638 3.488938 0.000000 36 H 7.858764 8.777847 8.578475 5.238589 5.210598 37 H 9.129071 8.372482 9.263750 5.639228 6.806675 38 H 11.024689 9.101833 10.880983 7.023337 8.932358 39 H 9.441626 7.364151 9.483617 5.015699 8.082015 40 H 7.132792 6.461970 7.580696 2.761200 5.632137 41 H 3.363317 5.285659 4.228027 3.181216 4.520389 42 H 3.383823 7.987994 4.836137 6.933093 6.051102 43 H 2.132349 8.003814 4.109344 6.554703 4.561178 44 H 2.796547 5.157871 2.684946 3.642915 2.565392 45 H 4.097461 4.597670 3.787439 2.557350 3.027415 46 H 4.243299 7.408116 6.250037 2.659223 3.059987 47 H 4.430734 8.591760 6.841201 3.889451 2.515437 48 H 3.071874 7.889226 5.747738 3.759629 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316789 0.000000 38 H 4.708835 2.456552 0.000000 39 H 6.282348 4.951177 4.297158 0.000000 40 H 4.743914 4.291756 4.950672 2.470787 0.000000 41 H 8.224236 8.819860 10.106338 7.360477 5.463459 42 H 11.090375 12.235009 13.914198 11.590695 9.507959 43 H 9.719728 11.143846 13.114553 11.545684 9.241626 44 H 6.058436 7.090627 9.037100 8.289206 6.108475 45 H 4.861873 5.513398 7.321435 6.658376 4.598285 46 H 5.801136 6.886457 8.469179 6.398283 4.060786 47 H 5.352443 6.962347 8.867706 7.551698 5.161224 48 H 6.692334 8.111157 9.929690 8.105091 5.719149 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969109 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490890 6.389662 6.052987 4.763501 4.409060 47 H 4.893821 6.872698 5.986169 4.913119 4.827653 48 H 3.557318 5.134217 4.548551 4.419582 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772171 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724436 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752467660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000002 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3085 1618. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 0.000000332 0.000000087 2 9 0.000000328 0.000000825 0.000000453 3 9 -0.000000007 0.000000560 0.000000070 4 8 0.000000030 0.000000072 -0.000000098 5 7 0.000000580 -0.000000004 0.000000385 6 7 0.000000509 -0.000000506 0.000000506 7 7 0.000000533 -0.000000385 0.000000614 8 7 -0.000000140 0.000000060 -0.000000333 9 7 -0.000000455 -0.000001655 -0.000000799 10 6 0.000000470 -0.000000374 0.000000331 11 6 0.000000572 0.000000161 0.000000488 12 6 0.000000365 0.000000217 0.000000319 13 6 -0.000000112 -0.000000041 0.000000151 14 6 -0.000000079 0.000000625 -0.000000026 15 6 -0.000000379 0.000000622 -0.000000163 16 6 0.000000072 0.000000167 -0.000000072 17 6 -0.000000155 -0.000000037 -0.000000162 18 6 -0.000000246 -0.000000213 0.000000002 19 6 -0.000000504 -0.000001385 -0.000000775 20 6 -0.000000274 -0.000000487 -0.000000355 21 6 -0.000000260 -0.000000692 -0.000000315 22 6 -0.000000352 -0.000000970 -0.000000463 23 6 -0.000000199 -0.000001178 -0.000000598 24 6 -0.000000324 -0.000000951 -0.000000487 25 6 -0.000000369 -0.000000553 -0.000000521 26 6 0.000000095 0.000000548 0.000000169 27 6 0.000000061 0.000000409 0.000000090 28 6 0.000000026 0.000000672 0.000000121 29 6 0.000000145 0.000000887 0.000000355 30 6 0.000000206 0.000000959 0.000000496 31 6 0.000000109 0.000000849 0.000000271 32 1 0.000000556 -0.000000764 0.000000437 33 1 0.000000619 0.000000236 0.000000705 34 1 -0.000000131 -0.000000085 -0.000000090 35 1 0.000000080 0.000000640 0.000000177 36 1 -0.000000146 -0.000000039 -0.000000180 37 1 -0.000000084 -0.000000660 -0.000000255 38 1 -0.000000254 -0.000001148 -0.000000439 39 1 -0.000000474 -0.000000961 -0.000000698 40 1 -0.000000341 -0.000000454 -0.000000475 41 1 -0.000000068 0.000000211 -0.000000021 42 1 0.000000179 0.000001052 0.000000374 43 1 0.000000345 0.000001155 0.000000584 44 1 0.000000362 0.000000328 0.000000461 45 1 0.000000239 -0.000000030 0.000000350 46 1 -0.000000346 0.000000421 -0.000000288 47 1 -0.000000371 0.000000756 -0.000000246 48 1 -0.000000291 0.000000804 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001655 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000055 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 36 48 DE= 9.09D-12 DEPred=-2.00D-11 R=-4.55D-01 Trust test=-4.55D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00303 0.00396 0.00431 0.00786 Eigenvalues --- 0.00992 0.01097 0.01285 0.01510 0.01646 Eigenvalues --- 0.01814 0.01888 0.02054 0.02113 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02222 0.02230 Eigenvalues --- 0.02237 0.02240 0.02259 0.02264 0.02273 Eigenvalues --- 0.02289 0.02298 0.02313 0.02338 0.02438 Eigenvalues --- 0.02464 0.02521 0.02699 0.03282 0.04413 Eigenvalues --- 0.04769 0.04992 0.05164 0.05455 0.05534 Eigenvalues --- 0.05608 0.05995 0.06692 0.06960 0.07383 Eigenvalues --- 0.07552 0.08493 0.08564 0.09543 0.12703 Eigenvalues --- 0.15145 0.15645 0.15818 0.15973 0.15978 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16032 0.16108 0.16253 0.17351 0.17616 Eigenvalues --- 0.18943 0.19340 0.21018 0.22031 0.22146 Eigenvalues --- 0.22735 0.23036 0.23283 0.23498 0.23774 Eigenvalues --- 0.24134 0.24536 0.24803 0.24937 0.25003 Eigenvalues --- 0.25140 0.25428 0.25823 0.26022 0.26877 Eigenvalues --- 0.28234 0.29534 0.29659 0.30305 0.31243 Eigenvalues --- 0.32901 0.33666 0.34165 0.34591 0.34689 Eigenvalues --- 0.34787 0.34960 0.35034 0.35246 0.35501 Eigenvalues --- 0.35536 0.35570 0.35597 0.35604 0.35779 Eigenvalues --- 0.35845 0.35972 0.36084 0.36312 0.36530 Eigenvalues --- 0.38701 0.40327 0.40803 0.42440 0.42774 Eigenvalues --- 0.43281 0.43692 0.46078 0.46182 0.46660 Eigenvalues --- 0.46999 0.47282 0.47504 0.47788 0.47994 Eigenvalues --- 0.48550 0.49149 0.49809 0.51534 0.52295 Eigenvalues --- 0.52817 0.53159 0.53985 0.56098 0.59961 Eigenvalues --- 0.64411 0.67396 1.31172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.73102532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54133754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.497763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977014 7.926753 6.671593 2 9 0 -1.995465 10.816301 2.821823 3 9 0 2.361780 9.384833 -0.060050 4 8 0 1.085296 8.420432 4.463550 5 7 0 1.126588 11.194107 5.091343 6 7 0 2.136255 10.915677 5.946902 7 7 0 2.712310 12.610434 4.572615 8 7 0 -0.491014 7.381824 6.489712 9 7 0 3.766939 4.254431 11.993176 10 6 0 3.059196 11.788193 5.596762 11 6 0 1.491624 12.203743 4.282788 12 6 0 -0.102509 10.427932 5.113350 13 6 0 -0.055455 9.191598 4.176692 14 6 0 -1.349968 8.337170 4.372015 15 6 0 -1.364808 7.114932 3.443278 16 6 0 -1.476353 7.878739 5.801884 17 6 0 -2.193035 7.230507 8.033380 18 6 0 -0.873616 7.014391 7.765433 19 6 0 2.984408 4.723170 11.280998 20 6 0 0.121736 6.432064 8.682926 21 6 0 -0.114322 6.373252 10.060592 22 6 0 0.817870 5.811679 10.914940 23 6 0 2.013770 5.303435 10.398948 24 6 0 2.264826 5.364336 9.025755 25 6 0 1.323512 5.925079 8.179366 26 6 0 0.066498 9.650688 2.727067 27 6 0 1.175791 9.299304 1.962188 28 6 0 1.278322 9.739981 0.654533 29 6 0 0.313163 10.529159 0.055918 30 6 0 -0.798741 10.887129 0.807616 31 6 0 -0.898469 10.445640 2.113517 32 1 0 4.014120 11.838648 6.100832 33 1 0 0.844455 12.606688 3.517251 34 1 0 0.922080 7.982236 5.321104 35 1 0 -2.207823 8.970849 4.138293 36 1 0 -2.743227 7.005191 8.934109 37 1 0 -1.027553 6.784324 10.475245 38 1 0 0.628404 5.772088 11.981175 39 1 0 3.192619 4.970573 8.627379 40 1 0 1.512952 5.967278 7.114078 41 1 0 1.952786 8.684015 2.394452 42 1 0 0.432514 10.852802 -0.970792 43 1 0 -1.588968 11.502886 0.395275 44 1 0 -0.928843 11.082237 4.836476 45 1 0 -0.243738 10.104462 6.143917 46 1 0 -0.480498 6.499501 3.616461 47 1 0 -2.253839 6.508285 3.627322 48 1 0 -1.373919 7.424034 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912602 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649896 4.233975 4.798171 0.000000 5 N 5.478352 3.878231 5.597858 2.844135 0.000000 6 N 5.966939 5.181419 6.203048 3.087247 1.352380 7 N 7.662309 5.333604 5.655877 4.496130 2.188510 8 N 2.551514 5.245228 7.419559 2.769258 4.370992 9 N 9.342703 12.664010 13.174815 9.013436 10.137349 10 C 7.245813 5.847603 6.185632 4.064759 2.084073 11 C 6.630818 4.027307 5.250111 3.809359 1.344015 12 C 4.116648 2.997534 5.824503 2.421400 1.448513 13 C 4.044734 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994304 5.875191 2.438406 3.848747 15 C 3.698687 3.805794 5.595821 2.957751 5.055971 16 C 1.735132 4.216576 7.166719 2.940512 4.274557 17 C 1.718676 6.329083 9.533681 4.990697 5.948580 18 C 2.540310 6.336588 8.793461 4.088607 5.349915 19 C 8.188291 11.553486 12.277546 7.984608 9.145291 20 C 3.985199 7.619489 9.496119 4.762897 6.048657 21 C 4.700392 8.699377 10.845648 6.079219 7.033771 22 C 6.072946 9.922683 11.644805 6.964017 7.936001 23 C 6.758912 10.192079 11.232522 6.768063 7.978582 24 C 6.291657 9.293157 9.936078 5.616469 7.124704 25 C 4.977409 7.977652 8.996437 4.482278 6.110427 26 C 5.272021 2.370511 3.620362 2.359418 3.015914 27 C 6.427144 3.618994 2.345918 2.652814 3.658458 28 C 7.589512 4.071031 1.345600 4.035726 4.671487 29 C 7.833577 3.614200 2.349418 4.946731 5.143863 30 C 6.920616 2.343969 3.605362 4.795836 4.706532 31 C 5.607245 1.357382 4.059424 3.682316 3.678112 32 H 8.031479 6.921865 6.834318 4.789876 3.126075 33 H 6.815812 3.428447 5.047742 4.298631 2.133718 34 H 4.126722 4.773929 5.744287 0.976756 3.226566 35 H 2.845945 2.276814 6.219223 3.354606 4.119403 36 H 2.454162 7.241806 10.612195 6.053626 6.876724 37 H 4.424173 8.704514 11.368494 6.578864 7.285116 38 H 6.770029 10.780655 12.690454 7.983555 8.781587 39 H 7.115369 9.736182 9.779949 5.803431 7.450128 40 H 4.918855 7.365153 7.991765 3.636778 5.617871 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865252 4.503370 2.589682 5.989543 6.111278 43 H 7.355785 2.554363 4.505760 5.762298 5.433475 44 H 4.185659 2.295045 6.138839 3.358725 2.074191 45 H 3.534354 3.822508 6.767259 2.725054 2.042799 46 H 4.195649 4.643418 5.469956 2.619016 5.176613 47 H 3.435494 4.390283 6.570782 3.937690 5.960501 48 H 4.593115 3.474833 4.882230 3.363347 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436812 6.424555 0.000000 9 N 9.142689 11.224961 7.628818 0.000000 10 C 1.317460 1.358414 5.728651 9.908207 0.000000 11 C 2.200894 1.318890 5.661472 11.305693 2.087221 12 C 2.438190 3.602626 3.365127 10.020816 3.475684 13 C 3.302981 4.416527 2.969016 10.004186 4.296505 14 C 4.613320 5.899418 2.476919 10.046571 5.731518 15 C 5.742059 6.935332 3.180489 10.373912 6.785917 16 C 4.721754 6.437774 1.300355 8.885933 5.991420 17 C 6.056123 8.061198 2.302756 7.749728 7.368551 18 C 5.252276 7.373509 1.381613 6.857546 6.554336 19 C 8.217000 10.357866 6.488716 1.157267 9.068113 20 C 5.625558 7.859897 2.467326 5.383989 6.844063 21 C 6.528489 8.775544 3.729652 4.825812 7.701855 22 C 7.243641 9.488786 4.874544 3.504942 8.308145 23 C 7.164703 9.371571 5.086823 2.591442 8.136706 24 C 6.349272 8.516844 4.253990 3.506254 7.324954 25 C 5.527252 7.722136 2.875681 4.827685 6.637661 26 C 4.031306 4.377952 4.429002 11.343440 4.664796 27 C 4.406030 4.487627 5.191671 11.523260 4.790816 28 C 5.488851 5.064305 6.537642 12.839365 5.638468 29 C 6.178734 5.521609 7.207366 13.921168 6.310850 30 C 5.918384 5.428855 6.683417 13.782411 6.215426 31 C 4.911754 4.875574 5.357618 12.558056 5.440456 32 H 2.098082 2.150770 6.349074 9.607349 1.080977 33 H 3.229779 2.145388 6.157776 12.253261 3.146329 34 H 3.235880 5.018503 1.929501 8.155139 4.373621 35 H 5.091604 6.135383 3.316867 10.938079 6.148663 36 H 6.929983 8.955684 3.345055 7.701093 8.226975 37 H 6.898091 9.097867 4.065631 5.629531 8.095667 38 H 8.071095 10.295261 5.830996 3.486233 9.102911 39 H 6.606446 8.662522 4.894171 3.488738 7.462063 40 H 5.122251 7.213114 2.531137 5.640912 6.210971 41 H 4.199270 4.553903 4.943583 10.726037 4.595090 42 H 7.124688 6.246287 8.280079 14.923852 7.134927 43 H 6.711383 6.097362 7.438469 14.687993 6.981569 44 H 3.264294 3.957651 4.076511 10.949322 4.120785 45 H 2.522152 4.181758 2.755627 9.193597 3.747493 46 H 5.637460 6.960729 3.005690 9.656626 6.664930 47 H 6.639163 7.924168 3.473312 10.550694 7.744964 48 H 6.092314 6.951998 4.187294 11.338681 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387879 1.551794 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895759 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976560 2.526618 1.506870 2.481707 17 C 7.237177 4.808368 4.825886 3.916767 4.665658 18 C 6.682255 4.390946 4.276526 3.673137 4.351138 19 C 10.351923 8.950601 8.926298 8.920867 9.277180 20 C 7.385803 5.362753 5.287019 4.937539 5.489083 21 C 8.364012 6.396544 6.524325 6.143590 6.775150 22 C 9.235684 7.470966 7.588843 7.340810 7.892293 23 C 9.235491 7.660069 7.623383 7.539376 7.942144 24 C 8.358891 6.822843 6.598867 6.600134 6.884975 25 C 7.391427 5.631134 5.347251 5.240382 5.574347 26 C 3.311999 2.515356 1.525467 2.537235 2.998609 27 C 3.731046 3.582970 2.536060 3.621109 3.663298 28 C 4.390884 4.718159 3.805955 4.763976 4.653398 29 C 4.696748 5.075495 4.348072 5.118546 5.093794 30 C 4.365325 4.385766 3.844213 4.417135 4.636444 31 C 3.675487 3.103686 2.557340 3.122549 3.616539 32 H 3.130745 4.462273 5.222129 6.634953 7.636030 33 H 1.080389 2.862036 3.592706 4.875951 5.919940 34 H 4.384472 2.659769 1.930754 2.487760 3.083554 35 H 4.915118 2.739739 2.163999 1.091829 2.153637 36 H 8.160496 5.769467 5.885364 4.952579 5.662271 37 H 8.605979 6.548397 6.812614 6.305926 7.047809 38 H 10.068589 8.329354 8.548138 8.270001 8.869714 39 H 8.607415 7.279357 6.940868 7.076524 7.227954 40 H 6.849098 5.148792 4.635125 4.618616 4.803477 41 H 4.020816 3.828562 2.732591 3.865132 3.816869 42 H 5.526922 6.122381 5.430866 6.168568 6.056901 43 H 5.009392 5.062145 4.689651 5.088550 5.347402 44 H 2.724519 1.089772 2.184636 2.815753 4.227361 45 H 3.298827 1.089333 2.176866 2.736184 4.181811 46 H 6.072201 4.220914 2.782428 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171720 1.091911 48 H 5.883366 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160343 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254577 5.763593 10.293900 6.770144 27 C 4.878026 7.244880 6.564948 10.538137 7.382440 28 C 6.127616 8.532009 7.913569 11.874380 8.759857 29 C 6.575958 8.988995 8.555621 12.916946 9.552387 30 C 5.869606 8.217458 7.963348 12.727857 9.094800 31 C 4.530672 6.859867 6.611977 11.483298 7.765742 32 H 6.776101 7.968594 7.066421 8.861403 7.144859 33 H 5.741010 7.650170 7.229979 11.269651 8.082852 34 H 2.448334 4.198271 3.183707 7.098947 3.787536 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489827 1.079255 2.204844 6.597069 2.932504 37 H 4.820733 2.742285 2.723915 4.581859 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783052 4.021840 2.686338 4.590883 2.147741 41 H 4.900822 7.148289 6.294730 9.783826 6.925961 42 H 7.639239 10.054335 9.631251 13.935240 10.622325 43 H 6.509881 8.772615 8.658957 13.615406 9.865339 44 H 3.390307 5.162771 5.012904 9.863222 6.125603 45 H 2.567133 3.953410 3.546068 8.109799 4.479581 46 H 2.769494 4.793363 4.199241 8.596864 5.102578 47 H 2.685396 4.465272 4.391483 9.444821 5.586439 48 H 3.436861 5.699098 5.407457 10.257636 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034605 9.074350 9.030406 7.929624 6.722188 27 C 8.706912 9.614749 9.372731 8.158673 7.075346 28 C 10.087035 10.996341 10.732075 9.497200 8.436743 29 C 10.841947 11.850220 11.712323 10.532918 9.391952 30 C 10.317998 11.425043 11.449083 10.364578 9.136115 31 C 8.964108 10.093784 10.177022 9.143584 7.884618 32 H 7.911655 8.349611 8.073674 7.316551 6.821288 33 H 9.087920 10.044833 10.102601 9.209383 8.161416 34 H 5.111331 6.001098 5.843993 4.730836 3.544391 35 H 6.797344 8.065861 8.394496 7.543130 6.170682 36 H 2.929071 4.246125 5.260299 5.270806 4.274885 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269357 9.062950 8.689303 7.422386 6.439949 42 H 11.918760 12.916348 12.750170 11.550393 10.430807 43 H 11.041109 12.200248 12.307980 11.270257 10.009323 44 H 7.080210 8.232710 8.543689 7.774572 6.545555 45 H 5.411010 6.505203 6.800845 6.088241 4.905769 46 H 6.455761 7.444908 7.324894 6.171375 4.940093 47 H 6.781057 7.939146 8.094385 7.132323 5.818821 48 H 7.837398 8.942189 8.944726 7.837486 6.554491 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634996 5.624301 6.446020 7.207832 7.217143 33 H 3.157141 3.669713 4.074482 4.071759 3.605425 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092804 36 H 7.308939 8.320417 9.602256 10.029065 9.213596 37 H 8.333502 9.146147 10.511868 11.152743 10.504685 38 H 10.049766 10.635835 12.019126 12.842931 12.371290 39 H 8.154128 8.199407 9.485677 10.614099 10.587034 40 H 5.908097 6.144758 7.484255 8.489280 8.325883 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983700 4.915473 4.970132 4.035679 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319669 3.649494 4.729394 5.435577 5.219402 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194765 3.928537 4.238827 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478633 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004059 4.964420 0.000000 35 H 2.826506 7.126599 4.787631 3.488938 0.000000 36 H 7.858773 8.777899 8.578496 5.238597 5.210597 37 H 9.129096 8.372583 9.263802 5.639258 6.806680 38 H 11.024705 9.101904 10.881013 7.023357 8.932360 39 H 9.441598 7.364018 9.483540 5.015667 8.082009 40 H 7.132762 6.461849 7.580621 2.761149 5.632132 41 H 3.363317 5.285647 4.228053 3.181217 4.520390 42 H 3.383823 7.987970 4.836149 6.933093 6.051105 43 H 2.132349 8.003794 4.109338 6.554703 4.561181 44 H 2.796549 5.157872 2.684938 3.642909 2.565387 45 H 4.097463 4.597675 3.787436 2.557342 3.027414 46 H 4.243295 7.408116 6.250045 2.659236 3.059987 47 H 4.430733 8.591760 6.841203 3.889459 2.515438 48 H 3.071871 7.889221 5.747742 3.759640 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.708827 2.456551 0.000000 39 H 6.282358 4.951177 4.297158 0.000000 40 H 4.743926 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819890 10.106363 7.360450 5.463423 42 H 11.090379 12.235035 13.914219 11.590672 9.507935 43 H 9.719736 11.143869 13.114567 11.545658 9.241601 44 H 6.058457 7.090664 9.037114 8.289140 6.108408 45 H 4.861903 5.513446 7.321454 6.658300 4.598203 46 H 5.801125 6.886459 8.469194 6.398337 4.060842 47 H 5.352421 6.962329 8.867705 7.551757 5.161287 48 H 6.692321 8.111157 9.929700 8.105131 5.719188 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969112 4.509654 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490885 6.389656 6.052983 4.763498 4.409063 47 H 4.893819 6.872697 5.986169 4.913116 4.827655 48 H 3.557320 5.134215 4.548547 4.419579 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752021528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000003 -0.000017 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1362 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1397 613. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000001 0.000000362 -0.000000027 2 9 0.000000285 0.000000817 0.000000465 3 9 -0.000000072 0.000000591 0.000000075 4 8 -0.000000090 0.000000033 -0.000000006 5 7 0.000000239 -0.000000105 0.000000421 6 7 0.000000459 -0.000000305 0.000000303 7 7 0.000000660 -0.000000164 0.000000653 8 7 -0.000000158 -0.000000123 -0.000000039 9 7 -0.000000493 -0.000001662 -0.000000833 10 6 0.000000617 -0.000000555 0.000000473 11 6 0.000000686 -0.000000049 0.000000549 12 6 0.000000196 0.000000027 0.000000331 13 6 0.000000214 0.000000491 0.000000107 14 6 -0.000000073 0.000000339 0.000000070 15 6 -0.000000240 0.000000615 -0.000000186 16 6 -0.000000254 0.000000336 -0.000000049 17 6 -0.000000082 0.000000012 -0.000000142 18 6 -0.000000139 -0.000000165 -0.000000294 19 6 -0.000000412 -0.000001409 -0.000000713 20 6 -0.000000222 -0.000000499 -0.000000343 21 6 -0.000000155 -0.000000708 -0.000000358 22 6 -0.000000184 -0.000001012 -0.000000484 23 6 -0.000000484 -0.000001045 -0.000000581 24 6 -0.000000464 -0.000000883 -0.000000634 25 6 -0.000000298 -0.000000656 -0.000000423 26 6 0.000000078 0.000000476 0.000000214 27 6 0.000000001 0.000000459 0.000000080 28 6 0.000000040 0.000000627 0.000000218 29 6 0.000000147 0.000000911 0.000000321 30 6 0.000000275 0.000000966 0.000000363 31 6 0.000000230 0.000000723 0.000000446 32 1 0.000000567 -0.000000691 0.000000411 33 1 0.000000596 0.000000224 0.000000638 34 1 -0.000000065 -0.000000094 -0.000000111 35 1 -0.000000010 0.000000644 0.000000152 36 1 -0.000000125 -0.000000077 -0.000000131 37 1 -0.000000142 -0.000000575 -0.000000230 38 1 -0.000000226 -0.000001118 -0.000000491 39 1 -0.000000491 -0.000001024 -0.000000688 40 1 -0.000000387 -0.000000481 -0.000000460 41 1 -0.000000089 0.000000256 -0.000000036 42 1 0.000000157 0.000001052 0.000000393 43 1 0.000000306 0.000001166 0.000000547 44 1 0.000000422 0.000000307 0.000000469 45 1 0.000000324 0.000000003 0.000000251 46 1 -0.000000438 0.000000454 -0.000000323 47 1 -0.000000417 0.000000721 -0.000000247 48 1 -0.000000287 0.000000789 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001662 RMS 0.000000491 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 0.000000034 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 36 49 DE= -7.05D-11 DEPred=-2.50D-11 R= 2.82D+00 Trust test= 2.82D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00258 0.00298 0.00336 0.00424 0.00782 Eigenvalues --- 0.00989 0.01089 0.01287 0.01505 0.01645 Eigenvalues --- 0.01813 0.01888 0.02047 0.02113 0.02125 Eigenvalues --- 0.02175 0.02186 0.02213 0.02221 0.02229 Eigenvalues --- 0.02237 0.02240 0.02258 0.02264 0.02272 Eigenvalues --- 0.02288 0.02297 0.02311 0.02338 0.02438 Eigenvalues --- 0.02464 0.02520 0.02706 0.03280 0.04419 Eigenvalues --- 0.04767 0.04954 0.05167 0.05454 0.05531 Eigenvalues --- 0.05608 0.05995 0.06690 0.06949 0.07271 Eigenvalues --- 0.07365 0.08491 0.08553 0.09534 0.12678 Eigenvalues --- 0.15121 0.15628 0.15814 0.15973 0.15978 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16032 0.16107 0.16249 0.17325 0.17603 Eigenvalues --- 0.18972 0.19345 0.20980 0.22030 0.22130 Eigenvalues --- 0.22718 0.23034 0.23273 0.23488 0.23786 Eigenvalues --- 0.24140 0.24527 0.24794 0.24935 0.25003 Eigenvalues --- 0.25149 0.25440 0.25821 0.26017 0.26863 Eigenvalues --- 0.28178 0.29525 0.29653 0.30303 0.31233 Eigenvalues --- 0.32889 0.33672 0.34121 0.34588 0.34688 Eigenvalues --- 0.34779 0.34960 0.35027 0.35234 0.35502 Eigenvalues --- 0.35537 0.35569 0.35597 0.35606 0.35780 Eigenvalues --- 0.35840 0.35971 0.36081 0.36304 0.36515 Eigenvalues --- 0.38677 0.40371 0.40785 0.42428 0.42765 Eigenvalues --- 0.43233 0.43678 0.46060 0.46142 0.46663 Eigenvalues --- 0.46977 0.47292 0.47516 0.47760 0.47933 Eigenvalues --- 0.48544 0.49087 0.49822 0.51505 0.52259 Eigenvalues --- 0.52813 0.53145 0.54003 0.56108 0.59934 Eigenvalues --- 0.64417 0.67398 1.31209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.39392332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58068975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 -0.00000 0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 -0.00000 0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 -0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 0.00000 0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 -0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11358 0.00000 0.00000 0.00000 0.00000 3.11359 D3 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25993 -0.00000 0.00000 0.00001 0.00001 1.25994 D6 -0.84858 0.00000 0.00000 0.00001 0.00001 -0.84857 D7 -2.94678 0.00000 0.00000 0.00001 0.00001 -2.94677 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 0.00000 0.00000 0.00000 0.00000 3.11698 D10 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D11 -3.13520 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0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.028791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977004 7.926779 6.671601 2 9 0 -1.995472 10.816287 2.821814 3 9 0 2.361792 9.384845 -0.060042 4 8 0 1.085300 8.420444 4.463557 5 7 0 1.126574 11.194118 5.091346 6 7 0 2.136234 10.915699 5.946916 7 7 0 2.712295 12.610447 4.572622 8 7 0 -0.491012 7.381818 6.489709 9 7 0 3.766931 4.254396 11.993162 10 6 0 3.059175 11.788216 5.596780 11 6 0 1.491614 12.203748 4.282786 12 6 0 -0.102521 10.427937 5.113347 13 6 0 -0.055455 9.191602 4.176693 14 6 0 -1.349963 8.337165 4.372013 15 6 0 -1.364789 7.114922 3.443281 16 6 0 -1.476350 7.878741 5.801884 17 6 0 -2.193026 7.230532 8.033389 18 6 0 -0.873611 7.014399 7.765434 19 6 0 2.984403 4.723143 11.280987 20 6 0 0.121739 6.432063 8.682925 21 6 0 -0.114300 6.373285 10.060595 22 6 0 0.817889 5.811704 10.914940 23 6 0 2.013767 5.303417 10.398940 24 6 0 2.264805 5.364284 9.025742 25 6 0 1.323493 5.925037 8.179357 26 6 0 0.066499 9.650689 2.727067 27 6 0 1.175798 9.299311 1.962192 28 6 0 1.278329 9.739986 0.654536 29 6 0 0.313165 10.529155 0.055916 30 6 0 -0.798743 10.887119 0.807611 31 6 0 -0.898471 10.445633 2.113512 32 1 0 4.014093 11.838679 6.100859 33 1 0 0.844451 12.606684 3.517238 34 1 0 0.922083 7.982243 5.321107 35 1 0 -2.207821 8.970836 4.138284 36 1 0 -2.743215 7.005227 8.934122 37 1 0 -1.027514 6.784391 10.475253 38 1 0 0.628439 5.772139 11.981179 39 1 0 3.192580 4.970487 8.627360 40 1 0 1.512918 5.967210 7.114065 41 1 0 1.952796 8.684030 2.394460 42 1 0 0.432517 10.852797 -0.970794 43 1 0 -1.588973 11.502869 0.395265 44 1 0 -0.928856 11.082238 4.836467 45 1 0 -0.243752 10.104470 6.143914 46 1 0 -0.480476 6.499498 3.616472 47 1 0 -2.253818 6.508271 3.627323 48 1 0 -1.373895 7.424020 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912589 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649891 4.233975 4.798172 0.000000 5 N 5.478327 3.878234 5.597860 2.844132 0.000000 6 N 5.966910 5.181423 6.203059 3.087249 1.352380 7 N 7.662284 5.333612 5.655877 4.496124 2.188510 8 N 2.551514 5.245230 7.419559 2.769260 4.370999 9 N 9.342702 12.664018 13.174811 9.013437 10.137371 10 C 7.245785 5.847609 6.185642 4.064758 2.084073 11 C 6.630796 4.027314 5.250103 3.809351 1.344015 12 C 4.116626 2.997533 5.824503 2.421399 1.448513 13 C 4.044725 2.870360 4.881634 1.406520 2.498770 14 C 2.846715 2.994303 5.875192 2.438406 3.848747 15 C 3.698702 3.805796 5.595822 2.957750 5.055970 16 C 1.735131 4.216573 7.166719 2.940512 4.274552 17 C 1.718676 6.329075 9.533680 4.990692 5.948560 18 C 2.540310 6.336585 8.793459 4.088605 5.349910 19 C 8.188291 11.553492 12.277543 7.984609 9.145311 20 C 3.985198 7.619490 9.496117 4.762896 6.048661 21 C 4.700393 8.699370 10.845636 6.079205 7.033750 22 C 6.072947 9.922679 11.644793 6.964006 7.935989 23 C 6.758911 10.192084 11.232519 6.768063 7.978598 24 C 6.291655 9.293171 9.936085 5.616483 7.124746 25 C 4.977407 7.977665 8.996446 4.482294 6.110467 26 C 5.272014 2.370511 3.620362 2.359419 3.015915 27 C 6.427142 3.618994 2.345918 2.652815 3.658459 28 C 7.589510 4.071031 1.345600 4.035727 4.671489 29 C 7.833573 3.614200 2.349417 4.946731 5.143866 30 C 6.920609 2.343969 3.605361 4.795837 4.706536 31 C 5.607237 1.357382 4.059424 3.682316 3.678115 32 H 8.031448 6.921871 6.834333 4.789876 3.126075 33 H 6.815794 3.428454 5.047723 4.298619 2.133718 34 H 4.126717 4.773929 5.744287 0.976756 3.226569 35 H 2.845943 2.276813 6.219221 3.354607 4.119405 36 H 2.454163 7.241797 10.612194 6.053621 6.876700 37 H 4.424176 8.704497 11.368474 6.578841 7.285070 38 H 6.770030 10.780645 12.690436 7.983538 8.781560 39 H 7.115366 9.736203 9.779966 5.803455 7.450192 40 H 4.918850 7.365173 7.991785 3.636813 5.617937 41 H 6.570411 4.507546 2.585150 2.259024 3.775762 42 H 8.865248 4.503370 2.589682 5.989544 6.111281 43 H 7.355776 2.554364 4.505760 5.762298 5.433479 44 H 4.185636 2.295044 6.138837 3.358725 2.074192 45 H 3.534326 3.822507 6.767259 2.725054 2.042799 46 H 4.195664 4.643421 5.469961 2.619016 5.176612 47 H 3.435520 4.390284 6.570783 3.937690 5.960501 48 H 4.593130 3.474837 4.882229 3.363344 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436819 6.424560 0.000000 9 N 9.142714 11.224984 7.628817 0.000000 10 C 1.317460 1.358414 5.728655 9.908232 0.000000 11 C 2.200894 1.318890 5.661478 11.305714 2.087221 12 C 2.438190 3.602627 3.365136 10.020835 3.475684 13 C 3.302983 4.416526 2.969019 10.004191 4.296506 14 C 4.613320 5.899418 2.476917 10.046567 5.731518 15 C 5.742059 6.935331 3.180478 10.373891 6.785917 16 C 4.721748 6.437769 1.300356 8.885932 5.991414 17 C 6.056097 8.061176 2.302756 7.749727 7.368524 18 C 5.252267 7.373502 1.381612 6.857545 6.554326 19 C 8.217022 10.357885 6.488714 1.157267 9.068135 20 C 5.625559 7.859898 2.467325 5.383989 6.844062 21 C 6.528459 8.775516 3.729649 4.825812 7.701822 22 C 7.243622 9.488766 4.874541 3.504942 8.308122 23 C 7.164720 9.371585 5.086822 2.591442 8.136721 24 C 6.349323 8.516889 4.253990 3.506254 7.325005 25 C 5.527300 7.722177 2.875683 4.827685 6.637708 26 C 4.031312 4.377953 4.429004 11.343443 4.664802 27 C 4.406038 4.487627 5.191671 11.523259 4.790823 28 C 5.488860 5.064307 6.537642 12.839364 5.638478 29 C 6.178744 5.521615 7.207366 13.921169 6.310861 30 C 5.918392 5.428864 6.683418 13.782415 6.215436 31 C 4.911760 4.875580 5.357619 12.558060 5.440464 32 H 2.098082 2.150770 6.349078 9.607377 1.080977 33 H 3.229779 2.145388 6.157781 12.253281 3.146329 34 H 3.235886 5.018502 1.929502 8.155141 4.373624 35 H 5.091606 6.135386 3.316868 10.938080 6.148665 36 H 6.929950 8.955656 3.345055 7.701091 8.226941 37 H 6.898032 9.097811 4.065626 5.629532 8.095603 38 H 8.071058 10.295224 5.830993 3.486234 9.102868 39 H 6.606526 8.662596 4.894173 3.488737 7.462147 40 H 5.122333 7.213185 2.531141 5.640912 6.211052 41 H 4.199278 4.553898 4.943584 10.726035 4.595095 42 H 7.124698 6.246294 8.280079 14.923852 7.134939 43 H 6.711391 6.097372 7.438469 14.687998 6.981580 44 H 3.264293 3.957654 4.076521 10.949343 4.120785 45 H 2.522148 4.181758 2.755639 9.193620 3.747490 46 H 5.637461 6.960726 3.005676 9.656598 6.664929 47 H 6.639163 7.924167 3.473301 10.550670 7.744964 48 H 6.092315 6.951998 4.187284 11.338660 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387876 1.551793 0.000000 14 C 4.799270 2.544999 1.563319 0.000000 15 C 5.895757 3.918993 2.562195 1.535135 0.000000 16 C 5.460967 2.976557 2.526617 1.506870 2.481708 17 C 7.237159 4.808353 4.825879 3.916767 4.665665 18 C 6.682251 4.390944 4.276524 3.673136 4.351134 19 C 10.351942 8.950618 8.926302 8.920863 9.277161 20 C 7.385806 5.362759 5.287020 4.937537 5.489073 21 C 8.363991 6.396531 6.524315 6.143586 6.775145 22 C 9.235670 7.470961 7.588835 7.340806 7.892284 23 C 9.235505 7.660083 7.623387 7.539373 7.942127 24 C 8.358931 6.822877 6.598882 6.600133 6.884951 25 C 7.391464 5.631167 5.347267 5.240381 5.574325 26 C 3.311997 2.515356 1.525467 2.537235 2.998610 27 C 3.731039 3.582970 2.536060 3.621110 3.663299 28 C 4.390878 4.718159 3.805955 4.763976 4.653400 29 C 4.696747 5.075495 4.348072 5.118546 5.093796 30 C 4.365329 4.385766 3.844212 4.417135 4.636446 31 C 3.675490 3.103685 2.557339 3.122549 3.616541 32 H 3.130745 4.462273 5.222131 6.634954 7.636031 33 H 1.080389 2.862037 3.592700 4.875950 5.919937 34 H 4.384471 2.659774 1.930755 2.487758 3.083546 35 H 4.915122 2.739741 2.164000 1.091829 2.153636 36 H 8.160474 5.769449 5.885357 4.952580 5.662281 37 H 8.605933 6.548365 6.812594 6.305919 7.047811 38 H 10.068561 8.329338 8.548125 8.269996 8.869708 39 H 8.607478 7.279405 6.940892 7.076524 7.227924 40 H 6.849161 5.148845 4.635154 4.618617 4.803446 41 H 4.020806 3.828562 2.732591 3.865133 3.816869 42 H 5.526921 6.122381 5.430866 6.168568 6.056903 43 H 5.009398 5.062145 4.689651 5.088549 5.347404 44 H 2.724523 1.089772 2.184636 2.815755 4.227363 45 H 3.298828 1.089333 2.176866 2.736184 4.181810 46 H 6.072197 4.220914 2.782429 2.168840 1.091215 47 H 6.848091 4.711702 3.512104 2.171720 1.091911 48 H 5.883364 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027464 2.501068 3.716758 1.398980 22 C 5.973233 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792547 24 C 5.541840 4.933548 3.763098 2.452553 2.418761 25 C 4.160343 3.753869 2.487028 3.717967 1.398167 26 C 3.869714 6.254572 5.763591 10.293903 6.770144 27 C 4.878027 7.244878 6.564947 10.538137 7.382439 28 C 6.127616 8.532006 7.913567 11.874379 8.759856 29 C 6.575957 8.988992 8.555619 12.916947 9.552386 30 C 5.869605 8.217452 7.963346 12.727860 9.094800 31 C 4.530670 6.859861 6.611975 11.483301 7.765742 32 H 6.776095 7.968564 7.066410 8.861425 7.144857 33 H 5.741008 7.650157 7.229977 11.269668 8.082857 34 H 2.448333 4.198266 3.183704 7.098948 3.787535 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204843 6.597067 2.932503 37 H 4.820730 2.742291 2.723914 4.581859 2.158092 38 H 6.859416 5.066815 4.644552 2.672308 3.401577 39 H 6.183863 5.870720 4.631890 2.673248 3.401376 40 H 3.783053 4.021835 2.686337 4.590884 2.147741 41 H 4.900823 7.148287 6.294729 9.783824 6.925959 42 H 7.639238 10.054332 9.631249 13.935240 10.622323 43 H 6.509878 8.772609 8.658955 13.615410 9.865339 44 H 3.390305 5.162758 5.012905 9.863241 6.125611 45 H 2.567129 3.953391 3.546067 8.109820 4.479590 46 H 2.769494 4.793369 4.199234 8.596838 5.102563 47 H 2.685398 4.465286 4.391481 9.444798 5.586429 48 H 3.436861 5.699105 5.407453 10.257616 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034594 9.074341 9.030408 7.929636 6.722201 27 C 8.706901 9.614739 9.372731 8.158683 7.075358 28 C 10.087023 10.996331 10.732074 9.497209 8.436753 29 C 10.841936 11.850211 11.712323 10.532927 9.391962 30 C 10.317988 11.425036 11.449085 10.364589 9.136126 31 C 8.964099 10.093777 10.177025 9.143596 7.884630 32 H 7.911617 8.349583 8.073689 7.316608 6.821338 33 H 9.087903 10.044823 10.102615 9.209418 8.161449 34 H 5.111319 6.001088 5.843994 4.730848 3.544406 35 H 6.797343 8.065861 8.394497 7.543132 6.170685 36 H 2.929076 4.246128 5.260297 5.270801 4.274880 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269345 9.062939 8.689301 7.422396 6.439961 42 H 11.918749 12.916339 12.750169 11.550402 10.430816 43 H 11.041100 12.200242 12.307983 11.270269 10.009333 44 H 7.080201 8.232708 8.543705 7.774605 6.545587 45 H 5.410997 6.505199 6.800864 6.088280 4.905807 46 H 6.455752 7.444894 7.324870 6.171343 4.940064 47 H 6.781058 7.939141 8.094365 7.132291 5.818791 48 H 7.837392 8.942179 8.944708 7.837462 6.554470 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635004 5.624311 6.446034 7.207846 7.217156 33 H 3.157132 3.669697 4.074466 4.071749 3.605422 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761570 4.036354 4.988120 5.044746 4.092802 36 H 7.308933 8.320414 9.602253 10.029061 9.213590 37 H 8.333482 9.146126 10.511848 11.152725 10.504667 38 H 10.049752 10.635819 12.019110 12.842916 12.371277 39 H 8.154149 8.199427 9.485695 10.614117 10.587053 40 H 5.908122 6.144782 7.484276 8.489300 8.325902 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915471 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319673 3.649499 4.729400 5.435583 5.219407 47 H 4.008631 4.724916 5.635379 5.959182 5.407618 48 H 2.672431 3.194764 3.928537 4.238829 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478642 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004063 4.964416 0.000000 35 H 2.826504 7.126601 4.787635 3.488938 0.000000 36 H 7.858766 8.777862 8.578479 5.238592 5.210598 37 H 9.129078 8.372512 9.263764 5.639237 6.806677 38 H 11.024693 9.101854 10.880991 7.023343 8.932359 39 H 9.441618 7.364113 9.483594 5.015689 8.082013 40 H 7.132783 6.461936 7.580675 2.761185 5.632135 41 H 3.363317 5.285655 4.228034 3.181217 4.520389 42 H 3.383823 7.987986 4.836139 6.933093 6.051103 43 H 2.132349 8.003807 4.109340 6.554703 4.561179 44 H 2.796547 5.157872 2.684944 3.642914 2.565390 45 H 4.097462 4.597672 3.787438 2.557348 3.027415 46 H 4.243299 7.408116 6.250040 2.659226 3.059987 47 H 4.430734 8.591760 6.841201 3.889453 2.515438 48 H 3.071874 7.889224 5.747738 3.759632 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316783 0.000000 38 H 4.708833 2.456552 0.000000 39 H 6.282351 4.951177 4.297158 0.000000 40 H 4.743918 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819870 10.106345 7.360470 5.463449 42 H 11.090376 12.235016 13.914204 11.590689 9.507953 43 H 9.719729 11.143852 13.114556 11.545677 9.241619 44 H 6.058440 7.090637 9.037102 8.289186 6.108455 45 H 4.861881 5.513411 7.321439 6.658353 4.598261 46 H 5.801133 6.886457 8.469183 6.398298 4.060801 47 H 5.352438 6.962343 8.867706 7.551715 5.161242 48 H 6.692331 8.111157 9.929693 8.105102 5.719160 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969109 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490889 6.389662 6.052987 4.763500 4.409061 47 H 4.893820 6.872698 5.986169 4.913118 4.827654 48 H 3.557317 5.134216 4.548551 4.419582 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752798338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3114 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000102 0.000000329 0.000000068 2 9 0.000000306 0.000000830 0.000000446 3 9 -0.000000012 0.000000568 0.000000066 4 8 -0.000000009 0.000000063 -0.000000086 5 7 0.000000622 -0.000000054 0.000000364 6 7 0.000000363 -0.000000401 0.000000436 7 7 0.000000640 -0.000000344 0.000000547 8 7 -0.000000148 0.000000066 -0.000000296 9 7 -0.000000494 -0.000001642 -0.000000835 10 6 0.000000474 -0.000000433 0.000000383 11 6 0.000000478 0.000000085 0.000000635 12 6 0.000000412 0.000000197 0.000000315 13 6 -0.000000086 0.000000075 0.000000127 14 6 -0.000000067 0.000000558 -0.000000009 15 6 -0.000000357 0.000000637 -0.000000155 16 6 0.000000063 0.000000160 -0.000000043 17 6 -0.000000198 -0.000000014 -0.000000116 18 6 -0.000000195 -0.000000201 -0.000000137 19 6 -0.000000423 -0.000001425 -0.000000706 20 6 -0.000000252 -0.000000500 -0.000000328 21 6 -0.000000250 -0.000000669 -0.000000336 22 6 -0.000000353 -0.000000958 -0.000000452 23 6 -0.000000253 -0.000001154 -0.000000603 24 6 -0.000000339 -0.000000938 -0.000000558 25 6 -0.000000378 -0.000000574 -0.000000514 26 6 0.000000099 0.000000527 0.000000185 27 6 0.000000025 0.000000424 0.000000113 28 6 0.000000022 0.000000655 0.000000139 29 6 0.000000147 0.000000894 0.000000344 30 6 0.000000204 0.000000955 0.000000496 31 6 0.000000176 0.000000803 0.000000295 32 1 0.000000582 -0.000000746 0.000000436 33 1 0.000000614 0.000000255 0.000000677 34 1 -0.000000127 -0.000000072 -0.000000102 35 1 0.000000066 0.000000636 0.000000171 36 1 -0.000000146 -0.000000055 -0.000000163 37 1 -0.000000095 -0.000000650 -0.000000252 38 1 -0.000000247 -0.000001152 -0.000000440 39 1 -0.000000471 -0.000000975 -0.000000690 40 1 -0.000000349 -0.000000457 -0.000000469 41 1 -0.000000069 0.000000223 -0.000000022 42 1 0.000000175 0.000001053 0.000000376 43 1 0.000000338 0.000001158 0.000000574 44 1 0.000000387 0.000000327 0.000000471 45 1 0.000000261 -0.000000033 0.000000319 46 1 -0.000000365 0.000000428 -0.000000295 47 1 -0.000000381 0.000000746 -0.000000246 48 1 -0.000000289 0.000000796 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001642 RMS 0.000000491 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 0.000000039 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 36 50 DE= 2.59D-11 DEPred=-1.03D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00302 0.00392 0.00428 0.00786 Eigenvalues --- 0.00991 0.01086 0.01281 0.01509 0.01646 Eigenvalues --- 0.01813 0.01888 0.02050 0.02114 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02221 0.02230 Eigenvalues --- 0.02237 0.02241 0.02259 0.02264 0.02273 Eigenvalues --- 0.02289 0.02298 0.02313 0.02340 0.02441 Eigenvalues --- 0.02462 0.02520 0.02705 0.03280 0.04415 Eigenvalues --- 0.04762 0.04981 0.05165 0.05458 0.05533 Eigenvalues --- 0.05610 0.05995 0.06691 0.06949 0.07392 Eigenvalues --- 0.07513 0.08492 0.08568 0.09548 0.12684 Eigenvalues --- 0.15187 0.15634 0.15822 0.15974 0.15978 Eigenvalues --- 0.15993 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16032 0.16106 0.16261 0.17346 0.17639 Eigenvalues --- 0.18956 0.19333 0.20995 0.22031 0.22139 Eigenvalues --- 0.22743 0.23036 0.23276 0.23483 0.23785 Eigenvalues --- 0.24135 0.24535 0.24800 0.24930 0.25003 Eigenvalues --- 0.25157 0.25434 0.25819 0.26018 0.26854 Eigenvalues --- 0.28158 0.29527 0.29691 0.30300 0.31287 Eigenvalues --- 0.32904 0.33673 0.34150 0.34592 0.34692 Eigenvalues --- 0.34789 0.34960 0.35031 0.35235 0.35506 Eigenvalues --- 0.35537 0.35570 0.35598 0.35608 0.35778 Eigenvalues --- 0.35841 0.35977 0.36081 0.36309 0.36533 Eigenvalues --- 0.38688 0.40390 0.40750 0.42435 0.42764 Eigenvalues --- 0.43258 0.43667 0.46064 0.46171 0.46659 Eigenvalues --- 0.46965 0.47288 0.47523 0.47793 0.47952 Eigenvalues --- 0.48553 0.49164 0.49859 0.51527 0.52233 Eigenvalues --- 0.52811 0.53148 0.53991 0.56116 0.59941 Eigenvalues --- 0.64438 0.67424 1.31170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.42214443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53636900D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.219889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977014 7.926753 6.671593 2 9 0 -1.995465 10.816301 2.821822 3 9 0 2.361781 9.384834 -0.060049 4 8 0 1.085296 8.420433 4.463551 5 7 0 1.126588 11.194107 5.091344 6 7 0 2.136253 10.915678 5.946904 7 7 0 2.712311 12.610432 4.572615 8 7 0 -0.491014 7.381824 6.489712 9 7 0 3.766939 4.254430 11.993175 10 6 0 3.059196 11.788193 5.596764 11 6 0 1.491625 12.203742 4.282788 12 6 0 -0.102510 10.427933 5.113350 13 6 0 -0.055455 9.191599 4.176692 14 6 0 -1.349968 8.337170 4.372015 15 6 0 -1.364807 7.114932 3.443278 16 6 0 -1.476353 7.878739 5.801884 17 6 0 -2.193034 7.230507 8.033381 18 6 0 -0.873615 7.014392 7.765433 19 6 0 2.984408 4.723169 11.280998 20 6 0 0.121737 6.432064 8.682926 21 6 0 -0.114321 6.373253 10.060592 22 6 0 0.817871 5.811679 10.914940 23 6 0 2.013770 5.303435 10.398947 24 6 0 2.264826 5.364335 9.025754 25 6 0 1.323512 5.925079 8.179366 26 6 0 0.066498 9.650689 2.727067 27 6 0 1.175791 9.299304 1.962188 28 6 0 1.278322 9.739981 0.654533 29 6 0 0.313163 10.529158 0.055918 30 6 0 -0.798741 10.887129 0.807616 31 6 0 -0.898469 10.445640 2.113516 32 1 0 4.014119 11.838648 6.100835 33 1 0 0.844457 12.606686 3.517248 34 1 0 0.922080 7.982237 5.321104 35 1 0 -2.207823 8.970849 4.138293 36 1 0 -2.743227 7.005191 8.934109 37 1 0 -1.027552 6.784325 10.475245 38 1 0 0.628405 5.772089 11.981175 39 1 0 3.192618 4.970571 8.627378 40 1 0 1.512952 5.967277 7.114078 41 1 0 1.952786 8.684016 2.394453 42 1 0 0.432514 10.852802 -0.970792 43 1 0 -1.588968 11.502885 0.395274 44 1 0 -0.928844 11.082238 4.836475 45 1 0 -0.243739 10.104463 6.143917 46 1 0 -0.480498 6.499502 3.616461 47 1 0 -2.253839 6.508285 3.627322 48 1 0 -1.373918 7.424034 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912602 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649896 4.233975 4.798170 0.000000 5 N 5.478352 3.878232 5.597859 2.844134 0.000000 6 N 5.966938 5.181420 6.203050 3.087248 1.352380 7 N 7.662309 5.333605 5.655876 4.496128 2.188510 8 N 2.551514 5.245228 7.419559 2.769258 4.370992 9 N 9.342703 12.664011 13.174814 9.013436 10.137349 10 C 7.245812 5.847604 6.185633 4.064758 2.084073 11 C 6.630819 4.027308 5.250109 3.809358 1.344015 12 C 4.116648 2.997534 5.824503 2.421400 1.448513 13 C 4.044733 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994304 5.875191 2.438406 3.848747 15 C 3.698687 3.805794 5.595821 2.957751 5.055971 16 C 1.735132 4.216576 7.166719 2.940512 4.274556 17 C 1.718676 6.329083 9.533681 4.990697 5.948580 18 C 2.540310 6.336588 8.793461 4.088607 5.349915 19 C 8.188291 11.553486 12.277546 7.984608 9.145291 20 C 3.985199 7.619489 9.496118 4.762896 6.048656 21 C 4.700392 8.699378 10.845648 6.079218 7.033770 22 C 6.072946 9.922684 11.644804 6.964017 7.936001 23 C 6.758912 10.192080 11.232521 6.768063 7.978582 24 C 6.291657 9.293158 9.936077 5.616469 7.124704 25 C 4.977409 7.977652 8.996436 4.482278 6.110427 26 C 5.272021 2.370511 3.620362 2.359418 3.015914 27 C 6.427144 3.618994 2.345918 2.652814 3.658458 28 C 7.589512 4.071031 1.345600 4.035726 4.671488 29 C 7.833578 3.614200 2.349418 4.946731 5.143864 30 C 6.920616 2.343969 3.605362 4.795836 4.706533 31 C 5.607246 1.357382 4.059424 3.682316 3.678113 32 H 8.031477 6.921866 6.834319 4.789875 3.126075 33 H 6.815813 3.428448 5.047738 4.298628 2.133718 34 H 4.126721 4.773929 5.744287 0.976756 3.226565 35 H 2.845945 2.276814 6.219223 3.354606 4.119403 36 H 2.454162 7.241807 10.612195 6.053626 6.876724 37 H 4.424174 8.704514 11.368494 6.578863 7.285115 38 H 6.770029 10.780655 12.690453 7.983555 8.781586 39 H 7.115368 9.736182 9.779949 5.803431 7.450129 40 H 4.918854 7.365153 7.991765 3.636778 5.617872 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865252 4.503370 2.589682 5.989543 6.111278 43 H 7.355785 2.554363 4.505760 5.762298 5.433475 44 H 4.185659 2.295045 6.138838 3.358725 2.074191 45 H 3.534354 3.822508 6.767259 2.725054 2.042799 46 H 4.195649 4.643418 5.469956 2.619016 5.176613 47 H 3.435494 4.390283 6.570782 3.937690 5.960501 48 H 4.593115 3.474832 4.882230 3.363347 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436812 6.424554 0.000000 9 N 9.142688 11.224960 7.628818 0.000000 10 C 1.317460 1.358414 5.728650 9.908206 0.000000 11 C 2.200894 1.318890 5.661471 11.305692 2.087221 12 C 2.438190 3.602626 3.365128 10.020817 3.475684 13 C 3.302982 4.416527 2.969016 10.004186 4.296505 14 C 4.613320 5.899417 2.476919 10.046571 5.731518 15 C 5.742059 6.935331 3.180488 10.373911 6.785917 16 C 4.721753 6.437773 1.300355 8.885933 5.991419 17 C 6.056121 8.061198 2.302756 7.749728 7.368549 18 C 5.252275 7.373508 1.381613 6.857546 6.554335 19 C 8.217000 10.357864 6.488716 1.157267 9.068112 20 C 5.625557 7.859896 2.467326 5.383989 6.844061 21 C 6.528487 8.775543 3.729651 4.825812 7.701853 22 C 7.243640 9.488784 4.874544 3.504942 8.308143 23 C 7.164703 9.371570 5.086823 2.591442 8.136704 24 C 6.349272 8.516843 4.253990 3.506254 7.324953 25 C 5.527252 7.722135 2.875681 4.827685 6.637660 26 C 4.031307 4.377951 4.429002 11.343440 4.664797 27 C 4.406032 4.487626 5.191670 11.523259 4.790817 28 C 5.488853 5.064304 6.537642 12.839365 5.638469 29 C 6.178736 5.521609 7.207366 13.921167 6.310852 30 C 5.918386 5.428856 6.683417 13.782411 6.215427 31 C 4.911755 4.875574 5.357618 12.558056 5.440457 32 H 2.098082 2.150770 6.349073 9.607348 1.080977 33 H 3.229779 2.145388 6.157776 12.253261 3.146329 34 H 3.235880 5.018501 1.929501 8.155139 4.373620 35 H 5.091604 6.135383 3.316867 10.938079 6.148663 36 H 6.929981 8.955683 3.345055 7.701092 8.226973 37 H 6.898088 9.097865 4.065631 5.629531 8.095664 38 H 8.071093 10.295260 5.830996 3.486234 9.102909 39 H 6.606447 8.662521 4.894171 3.488738 7.462063 40 H 5.122252 7.213113 2.531137 5.640912 6.210971 41 H 4.199272 4.553900 4.943583 10.726036 4.595090 42 H 7.124690 6.246287 8.280079 14.923851 7.134929 43 H 6.711384 6.097363 7.438469 14.687993 6.981570 44 H 3.264294 3.957652 4.076512 10.949324 4.120785 45 H 2.522151 4.181758 2.755627 9.193598 3.747492 46 H 5.637461 6.960727 3.005690 9.656625 6.664929 47 H 6.639163 7.924167 3.473312 10.550693 7.744964 48 H 6.092314 6.951998 4.187293 11.338681 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387878 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976560 2.526618 1.506870 2.481707 17 C 7.237177 4.808368 4.825885 3.916767 4.665658 18 C 6.682255 4.390946 4.276526 3.673137 4.351138 19 C 10.351923 8.950602 8.926298 8.920867 9.277179 20 C 7.385802 5.362754 5.287019 4.937539 5.489083 21 C 8.364011 6.396544 6.524325 6.143590 6.775150 22 C 9.235683 7.470967 7.588843 7.340810 7.892292 23 C 9.235490 7.660069 7.623383 7.539376 7.942143 24 C 8.358890 6.822844 6.598867 6.600134 6.884974 25 C 7.391427 5.631135 5.347252 5.240382 5.574347 26 C 3.311999 2.515356 1.525467 2.537235 2.998609 27 C 3.731044 3.582970 2.536059 3.621109 3.663298 28 C 4.390883 4.718159 3.805955 4.763976 4.653398 29 C 4.696747 5.075495 4.348072 5.118546 5.093794 30 C 4.365326 4.385766 3.844213 4.417135 4.636444 31 C 3.675488 3.103686 2.557340 3.122549 3.616539 32 H 3.130745 4.462273 5.222129 6.634953 7.636030 33 H 1.080389 2.862036 3.592705 4.875951 5.919939 34 H 4.384471 2.659769 1.930754 2.487760 3.083554 35 H 4.915119 2.739739 2.163999 1.091829 2.153636 36 H 8.160496 5.769467 5.885364 4.952579 5.662271 37 H 8.605978 6.548397 6.812614 6.305925 7.047809 38 H 10.068589 8.329355 8.548138 8.270001 8.869713 39 H 8.607415 7.279358 6.940869 7.076524 7.227953 40 H 6.849098 5.148794 4.635125 4.618616 4.803476 41 H 4.020814 3.828562 2.732591 3.865132 3.816869 42 H 5.526921 6.122381 5.430866 6.168569 6.056901 43 H 5.009393 5.062145 4.689651 5.088550 5.347402 44 H 2.724520 1.089772 2.184636 2.815753 4.227361 45 H 3.298827 1.089333 2.176866 2.736184 4.181811 46 H 6.072200 4.220915 2.782428 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171720 1.091911 48 H 5.883365 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160343 3.753871 2.487029 3.717968 1.398167 26 C 3.869715 6.254577 5.763593 10.293900 6.770144 27 C 4.878026 7.244880 6.564948 10.538137 7.382440 28 C 6.127616 8.532009 7.913569 11.874379 8.759857 29 C 6.575958 8.988996 8.555621 12.916946 9.552387 30 C 5.869607 8.217458 7.963348 12.727857 9.094800 31 C 4.530672 6.859867 6.611977 11.483298 7.765742 32 H 6.776100 7.968592 7.066419 8.861401 7.144857 33 H 5.741010 7.650170 7.229979 11.269651 8.082852 34 H 2.448334 4.198271 3.183706 7.098947 3.787536 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820733 2.742285 2.723915 4.581859 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783052 4.021840 2.686338 4.590883 2.147741 41 H 4.900822 7.148288 6.294730 9.783825 6.925961 42 H 7.639239 10.054335 9.631251 13.935240 10.622324 43 H 6.509881 8.772615 8.658957 13.615407 9.865339 44 H 3.390307 5.162772 5.012905 9.863223 6.125604 45 H 2.567133 3.953410 3.546068 8.109801 4.479582 46 H 2.769494 4.793363 4.199240 8.596863 5.102578 47 H 2.685396 4.465272 4.391483 9.444820 5.586439 48 H 3.436861 5.699098 5.407457 10.257635 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034605 9.074349 9.030406 7.929624 6.722188 27 C 8.706912 9.614749 9.372731 8.158673 7.075346 28 C 10.087034 10.996341 10.732075 9.497200 8.436743 29 C 10.841947 11.850219 11.712323 10.532918 9.391952 30 C 10.317998 11.425043 11.449083 10.364578 9.136115 31 C 8.964108 10.093784 10.177022 9.143584 7.884618 32 H 7.911652 8.349608 8.073672 7.316550 6.821287 33 H 9.087920 10.044832 10.102601 9.209382 8.161416 34 H 5.111331 6.001098 5.843993 4.730836 3.544391 35 H 6.797344 8.065861 8.394496 7.543130 6.170682 36 H 2.929071 4.246125 5.260299 5.270806 4.274885 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269356 9.062949 8.689303 7.422386 6.439949 42 H 11.918759 12.916348 12.750169 11.550393 10.430806 43 H 11.041109 12.200248 12.307980 11.270258 10.009323 44 H 7.080211 8.232711 8.543690 7.774574 6.545557 45 H 5.411010 6.505204 6.800846 6.088243 4.905770 46 H 6.455761 7.444908 7.324893 6.171374 4.940092 47 H 6.781057 7.939146 8.094385 7.132322 5.818821 48 H 7.837398 8.942189 8.944726 7.837485 6.554490 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634997 5.624302 6.446022 7.207834 7.217145 33 H 3.157139 3.669709 4.074479 4.071757 3.605424 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988122 5.044748 4.092804 36 H 7.308939 8.320417 9.602256 10.029065 9.213596 37 H 8.333502 9.146146 10.511867 11.152743 10.504685 38 H 10.049766 10.635835 12.019126 12.842930 12.371290 39 H 8.154128 8.199407 9.485676 10.614099 10.587034 40 H 5.908097 6.144758 7.484254 8.489280 8.325883 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983700 4.915473 4.970131 4.035678 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319669 3.649494 4.729394 5.435577 5.219402 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194765 3.928537 4.238827 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478634 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004058 4.964418 0.000000 35 H 2.826506 7.126599 4.787632 3.488938 0.000000 36 H 7.858773 8.777897 8.578497 5.238597 5.210597 37 H 9.129096 8.372580 9.263802 5.639258 6.806680 38 H 11.024705 9.101901 10.881013 7.023357 8.932360 39 H 9.441598 7.364018 9.483540 5.015668 8.082009 40 H 7.132762 6.461849 7.580621 2.761149 5.632131 41 H 3.363317 5.285647 4.228049 3.181217 4.520390 42 H 3.383823 7.987972 4.836147 6.933093 6.051105 43 H 2.132349 8.003796 4.109338 6.554703 4.561182 44 H 2.796548 5.157872 2.684939 3.642909 2.565387 45 H 4.097462 4.597674 3.787436 2.557342 3.027414 46 H 4.243295 7.408115 6.250044 2.659236 3.059987 47 H 4.430733 8.591760 6.841202 3.889459 2.515438 48 H 3.071871 7.889222 5.747741 3.759640 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.708827 2.456551 0.000000 39 H 6.282358 4.951177 4.297158 0.000000 40 H 4.743926 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819890 10.106362 7.360450 5.463423 42 H 11.090379 12.235034 13.914218 11.590672 9.507934 43 H 9.719736 11.143869 13.114567 11.545658 9.241601 44 H 6.058457 7.090665 9.037115 8.289141 6.108409 45 H 4.861903 5.513446 7.321454 6.658302 4.598204 46 H 5.801125 6.886459 8.469193 6.398336 4.060841 47 H 5.352421 6.962329 8.867704 7.551756 5.161286 48 H 6.692321 8.111157 9.929699 8.105130 5.719187 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969111 4.509653 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490885 6.389656 6.052983 4.763499 4.409063 47 H 4.893819 6.872697 5.986169 4.913116 4.827655 48 H 3.557320 5.134215 4.548547 4.419579 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752327263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1351 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3121 1505. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000079 0.000000388 -0.000000041 2 9 0.000000267 0.000000815 0.000000468 3 9 -0.000000060 0.000000598 0.000000074 4 8 -0.000000099 0.000000043 0.000000010 5 7 0.000000213 -0.000000061 0.000000436 6 7 0.000000548 -0.000000361 0.000000327 7 7 0.000000590 -0.000000161 0.000000692 8 7 -0.000000106 -0.000000206 -0.000000061 9 7 -0.000000579 -0.000001625 -0.000000912 10 6 0.000000596 -0.000000519 0.000000503 11 6 0.000000744 -0.000000051 0.000000408 12 6 0.000000162 0.000000024 0.000000331 13 6 0.000000243 0.000000458 0.000000084 14 6 -0.000000078 0.000000351 0.000000089 15 6 -0.000000256 0.000000605 -0.000000200 16 6 -0.000000423 0.000000408 -0.000000161 17 6 -0.000000016 0.000000027 -0.000000169 18 6 -0.000000182 -0.000000217 -0.000000065 19 6 -0.000000078 -0.000001599 -0.000000408 20 6 -0.000000216 -0.000000487 -0.000000390 21 6 -0.000000150 -0.000000655 -0.000000432 22 6 -0.000000359 -0.000000896 -0.000000399 23 6 -0.000000597 -0.000000988 -0.000000687 24 6 -0.000000451 -0.000000920 -0.000000854 25 6 -0.000000394 -0.000000645 -0.000000410 26 6 0.000000101 0.000000473 0.000000190 27 6 -0.000000031 0.000000481 0.000000107 28 6 0.000000060 0.000000614 0.000000240 29 6 0.000000159 0.000000910 0.000000301 30 6 0.000000233 0.000000973 0.000000367 31 6 0.000000261 0.000000692 0.000000469 32 1 0.000000550 -0.000000688 0.000000421 33 1 0.000000612 0.000000202 0.000000650 34 1 -0.000000055 -0.000000082 -0.000000131 35 1 0.000000002 0.000000634 0.000000155 36 1 -0.000000115 -0.000000059 -0.000000139 37 1 -0.000000104 -0.000000543 -0.000000221 38 1 -0.000000188 -0.000001095 -0.000000455 39 1 -0.000000473 -0.000001082 -0.000000678 40 1 -0.000000388 -0.000000520 -0.000000456 41 1 -0.000000089 0.000000268 -0.000000040 42 1 0.000000159 0.000001053 0.000000383 43 1 0.000000298 0.000001162 0.000000542 44 1 0.000000416 0.000000309 0.000000470 45 1 0.000000315 0.000000002 0.000000266 46 1 -0.000000425 0.000000450 -0.000000319 47 1 -0.000000406 0.000000729 -0.000000247 48 1 -0.000000285 0.000000789 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001625 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000100 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 36 51 DE= 4.50D-11 DEPred=-1.22D-11 R=-3.69D+00 Trust test=-3.69D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00175 0.00265 0.00313 0.00416 0.00787 Eigenvalues --- 0.00981 0.01098 0.01304 0.01496 0.01648 Eigenvalues --- 0.01812 0.01887 0.02038 0.02113 0.02125 Eigenvalues --- 0.02175 0.02186 0.02213 0.02221 0.02229 Eigenvalues --- 0.02237 0.02240 0.02257 0.02264 0.02272 Eigenvalues --- 0.02286 0.02298 0.02311 0.02338 0.02446 Eigenvalues --- 0.02462 0.02520 0.02749 0.03278 0.04415 Eigenvalues --- 0.04784 0.04961 0.05170 0.05474 0.05527 Eigenvalues --- 0.05609 0.05994 0.06691 0.06928 0.07241 Eigenvalues --- 0.07433 0.08494 0.08548 0.09536 0.12674 Eigenvalues --- 0.15105 0.15696 0.15814 0.15967 0.15977 Eigenvalues --- 0.15992 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16033 0.16135 0.16244 0.17291 0.17625 Eigenvalues --- 0.19010 0.19359 0.20892 0.22031 0.22141 Eigenvalues --- 0.22628 0.23027 0.23292 0.23489 0.23796 Eigenvalues --- 0.24130 0.24515 0.24782 0.24935 0.25003 Eigenvalues --- 0.25150 0.25418 0.25813 0.25988 0.26806 Eigenvalues --- 0.28284 0.29509 0.29678 0.30328 0.31398 Eigenvalues --- 0.32887 0.33658 0.34107 0.34595 0.34686 Eigenvalues --- 0.34770 0.34958 0.35038 0.35308 0.35507 Eigenvalues --- 0.35541 0.35571 0.35601 0.35607 0.35816 Eigenvalues --- 0.35850 0.35976 0.36099 0.36305 0.36519 Eigenvalues --- 0.38773 0.40401 0.40681 0.42460 0.42807 Eigenvalues --- 0.43275 0.43752 0.46077 0.46175 0.46694 Eigenvalues --- 0.47007 0.47320 0.47513 0.47837 0.48087 Eigenvalues --- 0.48535 0.49053 0.50019 0.51631 0.52267 Eigenvalues --- 0.52877 0.53356 0.54112 0.56133 0.60036 Eigenvalues --- 0.64432 0.67406 1.31294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.80684477D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25524 0.74476 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 0.00000 -0.00000 2.54282 R5 2.65794 0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 0.00000 2.56703 R12 2.49234 0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 -0.00000 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0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 -0.00000 0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.910118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977006 7.926774 6.671600 2 9 0 -1.995471 10.816290 2.821815 3 9 0 2.361791 9.384842 -0.060043 4 8 0 1.085299 8.420442 4.463556 5 7 0 1.126577 11.194116 5.091344 6 7 0 2.136238 10.915695 5.946912 7 7 0 2.712297 12.610445 4.572619 8 7 0 -0.491013 7.381820 6.489710 9 7 0 3.766933 4.254401 11.993164 10 6 0 3.059179 11.788212 5.596774 11 6 0 1.491615 12.203748 4.282786 12 6 0 -0.102518 10.427937 5.113348 13 6 0 -0.055455 9.191601 4.176693 14 6 0 -1.349965 8.337166 4.372014 15 6 0 -1.364794 7.114925 3.443281 16 6 0 -1.476350 7.878741 5.801885 17 6 0 -2.193027 7.230527 8.033388 18 6 0 -0.873612 7.014398 7.765434 19 6 0 2.984404 4.723147 11.280989 20 6 0 0.121738 6.432064 8.682925 21 6 0 -0.114305 6.373277 10.060595 22 6 0 0.817885 5.811696 10.914940 23 6 0 2.013768 5.303420 10.398941 24 6 0 2.264810 5.364296 9.025744 25 6 0 1.323498 5.925047 8.179359 26 6 0 0.066499 9.650689 2.727067 27 6 0 1.175797 9.299309 1.962191 28 6 0 1.278329 9.739984 0.654536 29 6 0 0.313166 10.529155 0.055917 30 6 0 -0.798742 10.887121 0.807611 31 6 0 -0.898471 10.445634 2.113512 32 1 0 4.014099 11.838674 6.100851 33 1 0 0.844450 12.606685 3.517240 34 1 0 0.922081 7.982241 5.321107 35 1 0 -2.207822 8.970840 4.138287 36 1 0 -2.743218 7.005220 8.934120 37 1 0 -1.027523 6.784374 10.475252 38 1 0 0.628430 5.772125 11.981178 39 1 0 3.192590 4.970507 8.627364 40 1 0 1.512926 5.967227 7.114068 41 1 0 1.952794 8.684026 2.394459 42 1 0 0.432518 10.852797 -0.970794 43 1 0 -1.588971 11.502872 0.395266 44 1 0 -0.928854 11.082238 4.836469 45 1 0 -0.243749 10.104469 6.143915 46 1 0 -0.480482 6.499499 3.616470 47 1 0 -2.253823 6.508274 3.627324 48 1 0 -1.373902 7.424023 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912592 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649892 4.233975 4.798171 0.000000 5 N 5.478333 3.878234 5.597858 2.844133 0.000000 6 N 5.966917 5.181422 6.203055 3.087250 1.352380 7 N 7.662289 5.333609 5.655875 4.496126 2.188510 8 N 2.551514 5.245230 7.419559 2.769259 4.370998 9 N 9.342702 12.664017 13.174811 9.013437 10.137368 10 C 7.245791 5.847608 6.185638 4.064759 2.084073 11 C 6.630801 4.027312 5.250105 3.809354 1.344015 12 C 4.116631 2.997534 5.824503 2.421399 1.448513 13 C 4.044727 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698699 3.805795 5.595823 2.957750 5.055971 16 C 1.735131 4.216574 7.166719 2.940512 4.274554 17 C 1.718676 6.329077 9.533680 4.990693 5.948565 18 C 2.540310 6.336587 8.793460 4.088605 5.349912 19 C 8.188291 11.553492 12.277543 7.984609 9.145309 20 C 3.985199 7.619490 9.496116 4.762896 6.048661 21 C 4.700393 8.699373 10.845639 6.079209 7.033756 22 C 6.072947 9.922681 11.644796 6.964009 7.935994 23 C 6.758912 10.192084 11.232519 6.768063 7.978596 24 C 6.291655 9.293168 9.936082 5.616479 7.124737 25 C 4.977407 7.977662 8.996442 4.482290 6.110458 26 C 5.272016 2.370511 3.620362 2.359418 3.015915 27 C 6.427142 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671488 29 C 7.833575 3.614200 2.349418 4.946731 5.143865 30 C 6.920611 2.343969 3.605362 4.795836 4.706534 31 C 5.607239 1.357382 4.059424 3.682316 3.678114 32 H 8.031455 6.921869 6.834327 4.789877 3.126075 33 H 6.815797 3.428452 5.047728 4.298623 2.133718 34 H 4.126717 4.773930 5.744286 0.976756 3.226569 35 H 2.845944 2.276813 6.219223 3.354606 4.119404 36 H 2.454163 7.241800 10.612195 6.053622 6.876706 37 H 4.424175 8.704503 11.368479 6.578847 7.285083 38 H 6.770030 10.780649 12.690440 7.983543 8.781569 39 H 7.115366 9.736198 9.779960 5.803449 7.450178 40 H 4.918851 7.365168 7.991779 3.636804 5.617922 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865250 4.503370 2.589682 5.989543 6.111279 43 H 7.355779 2.554363 4.505760 5.762298 5.433478 44 H 4.185641 2.295045 6.138837 3.358725 2.074192 45 H 3.534332 3.822508 6.767259 2.725054 2.042799 46 H 4.195660 4.643420 5.469960 2.619016 5.176613 47 H 3.435514 4.390283 6.570784 3.937690 5.960501 48 H 4.593126 3.474835 4.882231 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436818 6.424559 0.000000 9 N 9.142711 11.224982 7.628817 0.000000 10 C 1.317460 1.358414 5.728655 9.908230 0.000000 11 C 2.200894 1.318890 5.661477 11.305712 2.087221 12 C 2.438190 3.602627 3.365134 10.020832 3.475684 13 C 3.302983 4.416526 2.969018 10.004190 4.296506 14 C 4.613321 5.899418 2.476918 10.046568 5.731518 15 C 5.742060 6.935331 3.180480 10.373896 6.785918 16 C 4.721750 6.437770 1.300355 8.885933 5.991416 17 C 6.056103 8.061182 2.302756 7.749728 7.368531 18 C 5.252271 7.373504 1.381613 6.857546 6.554330 19 C 8.217020 10.357884 6.488715 1.157267 9.068133 20 C 5.625560 7.859899 2.467325 5.383989 6.844064 21 C 6.528468 8.775525 3.729649 4.825813 7.701832 22 C 7.243629 9.488774 4.874542 3.504942 8.308130 23 C 7.164719 9.371585 5.086822 2.591442 8.136721 24 C 6.349313 8.516881 4.253990 3.506254 7.324996 25 C 5.527290 7.722169 2.875682 4.827685 6.637698 26 C 4.031311 4.377952 4.429003 11.343443 4.664800 27 C 4.406036 4.487626 5.191671 11.523259 4.790820 28 C 5.488857 5.064305 6.537642 12.839364 5.638474 29 C 6.178741 5.521612 7.207366 13.921168 6.310857 30 C 5.918390 5.428860 6.683418 13.782414 6.215432 31 C 4.911758 4.875577 5.357619 12.558060 5.440461 32 H 2.098082 2.150770 6.349078 9.607374 1.080977 33 H 3.229779 2.145388 6.157780 12.253279 3.146329 34 H 3.235886 5.018503 1.929501 8.155141 4.373624 35 H 5.091606 6.135385 3.316868 10.938080 6.148664 36 H 6.929958 8.955662 3.345055 7.701092 8.226950 37 H 6.898048 9.097826 4.065628 5.629532 8.095621 38 H 8.071070 10.295236 5.830994 3.486234 9.102882 39 H 6.606509 8.662580 4.894172 3.488737 7.462129 40 H 5.122315 7.213169 2.531140 5.640913 6.211034 41 H 4.199276 4.553898 4.943583 10.726035 4.595093 42 H 7.124695 6.246290 8.280079 14.923852 7.134935 43 H 6.711388 6.097368 7.438469 14.687997 6.981576 44 H 3.264293 3.957653 4.076518 10.949340 4.120785 45 H 2.522149 4.181758 2.755636 9.193616 3.747491 46 H 5.637461 6.960727 3.005679 9.656604 6.664929 47 H 6.639163 7.924167 3.473304 10.550675 7.744964 48 H 6.092316 6.951998 4.187286 11.338664 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799270 2.544999 1.563319 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460967 2.976558 2.526617 1.506870 2.481707 17 C 7.237163 4.808356 4.825881 3.916767 4.665663 18 C 6.682252 4.390945 4.276525 3.673136 4.351135 19 C 10.351940 8.950616 8.926302 8.920865 9.277165 20 C 7.385806 5.362758 5.287020 4.937538 5.489075 21 C 8.363997 6.396535 6.524318 6.143587 6.775146 22 C 9.235676 7.470963 7.588838 7.340807 7.892286 23 C 9.235504 7.660081 7.623386 7.539374 7.942130 24 C 8.358923 6.822869 6.598879 6.600133 6.884956 25 C 7.391457 5.631160 5.347263 5.240381 5.574330 26 C 3.311997 2.515356 1.525467 2.537236 2.998610 27 C 3.731041 3.582970 2.536059 3.621110 3.663299 28 C 4.390879 4.718158 3.805955 4.763976 4.653400 29 C 4.696746 5.075495 4.348072 5.118546 5.093796 30 C 4.365327 4.385766 3.844213 4.417135 4.636446 31 C 3.675489 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222131 6.634954 7.636031 33 H 1.080389 2.862037 3.592702 4.875950 5.919938 34 H 4.384472 2.659773 1.930754 2.487758 3.083548 35 H 4.915120 2.739741 2.164000 1.091829 2.153636 36 H 8.160479 5.769453 5.885359 4.952580 5.662279 37 H 8.605946 6.548374 6.812599 6.305921 7.047810 38 H 10.068570 8.329344 8.548129 8.269998 8.869709 39 H 8.607465 7.279394 6.940886 7.076524 7.227931 40 H 6.849146 5.148832 4.635147 4.618616 4.803453 41 H 4.020809 3.828562 2.732591 3.865133 3.816870 42 H 5.526921 6.122381 5.430866 6.168569 6.056903 43 H 5.009396 5.062146 4.689651 5.088550 5.347404 44 H 2.724522 1.089772 2.184636 2.815754 4.227362 45 H 3.298827 1.089333 2.176866 2.736184 4.181810 46 H 6.072199 4.220914 2.782429 2.168840 1.091215 47 H 6.848091 4.711702 3.512104 2.171720 1.091911 48 H 5.883365 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753869 2.487028 3.717968 1.398167 26 C 3.869714 6.254573 5.763592 10.293903 6.770144 27 C 4.878027 7.244878 6.564947 10.538136 7.382439 28 C 6.127616 8.532007 7.913567 11.874378 8.759856 29 C 6.575957 8.988993 8.555620 12.916946 9.552386 30 C 5.869605 8.217454 7.963347 12.727860 9.094800 31 C 4.530670 6.859862 6.611976 11.483301 7.765743 32 H 6.776097 7.968572 7.066414 8.861424 7.144860 33 H 5.741008 7.650159 7.229978 11.269667 8.082857 34 H 2.448333 4.198267 3.183704 7.098949 3.787535 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742290 2.723915 4.581859 2.158092 38 H 6.859417 5.066815 4.644552 2.672308 3.401577 39 H 6.183863 5.870721 4.631890 2.673248 3.401376 40 H 3.783052 4.021836 2.686337 4.590884 2.147741 41 H 4.900823 7.148287 6.294729 9.783824 6.925959 42 H 7.639238 10.054333 9.631249 13.935240 10.622324 43 H 6.509879 8.772611 8.658956 13.615410 9.865339 44 H 3.390305 5.162761 5.012905 9.863238 6.125609 45 H 2.567130 3.953396 3.546067 8.109817 4.479589 46 H 2.769494 4.793368 4.199235 8.596843 5.102567 47 H 2.685397 4.465282 4.391481 9.444803 5.586431 48 H 3.436861 5.699103 5.407454 10.257620 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034597 9.074344 9.030408 7.929633 6.722198 27 C 8.706903 9.614742 9.372731 8.158680 7.075354 28 C 10.087026 10.996333 10.732074 9.497206 8.436750 29 C 10.841939 11.850213 11.712323 10.532924 9.391959 30 C 10.317991 11.425039 11.449084 10.364587 9.136123 31 C 8.964102 10.093779 10.177025 9.143593 7.884627 32 H 7.911629 8.349593 8.073689 7.316597 6.821328 33 H 9.087909 10.044827 10.102614 9.209411 8.161442 34 H 5.111322 6.001091 5.843994 4.730845 3.544402 35 H 6.797344 8.065861 8.394497 7.543132 6.170684 36 H 2.929074 4.246127 5.260298 5.270803 4.274881 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269347 9.062941 8.689301 7.422393 6.439957 42 H 11.918752 12.916341 12.750169 11.550399 10.430813 43 H 11.041103 12.200245 12.307983 11.270266 10.009331 44 H 7.080204 8.232710 8.543703 7.774598 6.545580 45 H 5.411001 6.505201 6.800860 6.088271 4.905799 46 H 6.455754 7.444897 7.324876 6.171350 4.940070 47 H 6.781057 7.939141 8.094369 7.132298 5.818798 48 H 7.837394 8.942181 8.944712 7.837467 6.554474 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635001 5.624308 6.446029 7.207841 7.217151 33 H 3.157134 3.669701 4.074470 4.071751 3.605422 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036354 4.988121 5.044747 4.092803 36 H 7.308935 8.320415 9.602254 10.029063 9.213592 37 H 8.333488 9.146131 10.511853 11.152730 10.504672 38 H 10.049756 10.635823 12.019114 12.842920 12.371281 39 H 8.154143 8.199421 9.485689 10.614111 10.587047 40 H 5.908115 6.144775 7.484269 8.489294 8.325897 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970130 4.035678 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319672 3.649498 4.729399 5.435581 5.219406 47 H 4.008632 4.724916 5.635380 5.959183 5.407618 48 H 2.672431 3.194765 3.928538 4.238829 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478639 0.000000 33 H 3.111007 4.160716 0.000000 34 H 4.435242 5.004063 4.964418 0.000000 35 H 2.826505 7.126600 4.787634 3.488938 0.000000 36 H 7.858768 8.777871 8.578483 5.238593 5.210598 37 H 9.129083 8.372532 9.263775 5.639242 6.806678 38 H 11.024697 9.101869 10.880999 7.023346 8.932360 39 H 9.441613 7.364093 9.483583 5.015684 8.082012 40 H 7.132778 6.461916 7.580662 2.761176 5.632134 41 H 3.363317 5.285652 4.228039 3.181216 4.520389 42 H 3.383823 7.987980 4.836141 6.933093 6.051104 43 H 2.132349 8.003802 4.109339 6.554703 4.561180 44 H 2.796548 5.157871 2.684942 3.642912 2.565389 45 H 4.097462 4.597672 3.787438 2.557346 3.027415 46 H 4.243298 7.408117 6.250041 2.659228 3.059987 47 H 4.430734 8.591760 6.841201 3.889454 2.515438 48 H 3.071873 7.889224 5.747739 3.759634 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708832 2.456552 0.000000 39 H 6.282353 4.951177 4.297159 0.000000 40 H 4.743920 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819874 10.106349 7.360464 5.463441 42 H 11.090377 12.235021 13.914208 11.590684 9.507947 43 H 9.719732 11.143857 13.114560 11.545672 9.241614 44 H 6.058443 7.090644 9.037107 8.289175 6.108443 45 H 4.861886 5.513421 7.321444 6.658341 4.598247 46 H 5.801131 6.886457 8.469185 6.398307 4.060811 47 H 5.352434 6.962339 8.867705 7.551725 5.161252 48 H 6.692329 8.111157 9.929694 8.105109 5.719166 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969110 4.509653 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490888 6.389660 6.052986 4.763499 4.409061 47 H 4.893820 6.872699 5.986169 4.913117 4.827654 48 H 3.557319 5.134217 4.548550 4.419581 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752129876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000002 0.000009 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 959. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1109 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2940 2764. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000148 0.000000346 0.000000037 2 9 0.000000315 0.000000821 0.000000466 3 9 -0.000000051 0.000000574 0.000000079 4 8 -0.000000024 0.000000044 -0.000000035 5 7 0.000000401 -0.000000048 0.000000493 6 7 0.000000366 -0.000000413 0.000000222 7 7 0.000000676 -0.000000199 0.000000642 8 7 -0.000000204 0.000000008 -0.000000167 9 7 -0.000000501 -0.000001639 -0.000000839 10 6 0.000000586 -0.000000446 0.000000440 11 6 0.000000573 -0.000000112 0.000000565 12 6 0.000000349 0.000000200 0.000000346 13 6 0.000000020 0.000000240 0.000000138 14 6 -0.000000067 0.000000495 -0.000000002 15 6 -0.000000308 0.000000617 -0.000000171 16 6 0.000000058 0.000000174 0.000000058 17 6 -0.000000146 -0.000000023 -0.000000127 18 6 -0.000000141 -0.000000146 -0.000000337 19 6 -0.000000412 -0.000001427 -0.000000700 20 6 -0.000000235 -0.000000513 -0.000000297 21 6 -0.000000209 -0.000000711 -0.000000338 22 6 -0.000000306 -0.000000985 -0.000000473 23 6 -0.000000352 -0.000001098 -0.000000615 24 6 -0.000000387 -0.000000900 -0.000000580 25 6 -0.000000338 -0.000000593 -0.000000483 26 6 0.000000066 0.000000517 0.000000200 27 6 0.000000042 0.000000425 0.000000084 28 6 0.000000033 0.000000661 0.000000135 29 6 0.000000135 0.000000900 0.000000355 30 6 0.000000255 0.000000952 0.000000442 31 6 0.000000165 0.000000791 0.000000323 32 1 0.000000584 -0.000000720 0.000000427 33 1 0.000000608 0.000000248 0.000000657 34 1 -0.000000100 -0.000000091 -0.000000091 35 1 0.000000028 0.000000648 0.000000160 36 1 -0.000000140 -0.000000067 -0.000000149 37 1 -0.000000117 -0.000000631 -0.000000245 38 1 -0.000000239 -0.000001151 -0.000000461 39 1 -0.000000473 -0.000000981 -0.000000685 40 1 -0.000000362 -0.000000456 -0.000000454 41 1 -0.000000077 0.000000230 -0.000000025 42 1 0.000000169 0.000001050 0.000000388 43 1 0.000000332 0.000001160 0.000000567 44 1 0.000000385 0.000000309 0.000000464 45 1 0.000000276 -0.000000029 0.000000273 46 1 -0.000000399 0.000000441 -0.000000308 47 1 -0.000000398 0.000000734 -0.000000248 48 1 -0.000000289 0.000000795 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001639 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000036 Search for a local minimum. Step number 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 36 52 DE= -6.41D-11 DEPred=-4.91D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00301 0.00396 0.00430 0.00785 Eigenvalues --- 0.00979 0.01068 0.01276 0.01519 0.01646 Eigenvalues --- 0.01813 0.01888 0.02059 0.02116 0.02125 Eigenvalues --- 0.02176 0.02186 0.02213 0.02221 0.02230 Eigenvalues --- 0.02237 0.02240 0.02259 0.02264 0.02273 Eigenvalues --- 0.02288 0.02298 0.02315 0.02334 0.02440 Eigenvalues --- 0.02460 0.02520 0.02732 0.03282 0.04393 Eigenvalues --- 0.04761 0.04981 0.05164 0.05458 0.05531 Eigenvalues --- 0.05610 0.05998 0.06688 0.06923 0.07312 Eigenvalues --- 0.07464 0.08491 0.08575 0.09553 0.12659 Eigenvalues --- 0.15186 0.15585 0.15819 0.15968 0.15976 Eigenvalues --- 0.15993 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16033 0.16111 0.16250 0.17336 0.17605 Eigenvalues --- 0.18939 0.19293 0.20972 0.22028 0.22079 Eigenvalues --- 0.22686 0.23026 0.23281 0.23476 0.23796 Eigenvalues --- 0.24123 0.24534 0.24797 0.24929 0.25003 Eigenvalues --- 0.25155 0.25374 0.25809 0.26046 0.26805 Eigenvalues --- 0.28219 0.29545 0.29731 0.30289 0.31326 Eigenvalues --- 0.32896 0.33680 0.34140 0.34596 0.34692 Eigenvalues --- 0.34795 0.34954 0.35022 0.35236 0.35505 Eigenvalues --- 0.35538 0.35570 0.35598 0.35607 0.35796 Eigenvalues --- 0.35837 0.35981 0.36077 0.36310 0.36504 Eigenvalues --- 0.38650 0.40339 0.40730 0.42437 0.42755 Eigenvalues --- 0.43232 0.43642 0.46058 0.46172 0.46701 Eigenvalues --- 0.46935 0.47293 0.47530 0.47810 0.47936 Eigenvalues --- 0.48559 0.49172 0.49858 0.51565 0.52182 Eigenvalues --- 0.52845 0.53176 0.54002 0.56132 0.59928 Eigenvalues --- 0.64408 0.67404 1.31111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.31175596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47833205D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 -0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 -0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 -0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14236 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11359 -0.00000 0.00000 -0.00000 -0.00000 3.11358 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25994 0.00000 0.00000 -0.00001 -0.00001 1.25993 D6 -0.84858 -0.00000 0.00000 -0.00001 -0.00001 -0.84858 D7 -2.94677 0.00000 0.00000 -0.00001 -0.00001 -2.94678 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 -0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D11 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D12 -3.11484 -0.00000 0.00000 0.00000 0.00000 -3.11484 D13 0.03518 0.00000 0.00000 0.00000 0.00000 0.03518 D14 -1.56592 0.00000 0.00000 0.00001 0.00001 -1.56591 D15 2.57478 0.00000 0.00000 0.00001 0.00001 2.57479 D16 0.53458 0.00000 0.00000 0.00001 0.00001 0.53458 D17 1.54400 0.00000 0.00000 0.00000 0.00000 1.54400 D18 -0.59849 0.00000 0.00000 0.00000 0.00000 -0.59848 D19 -2.63869 -0.00000 0.00000 0.00000 0.00000 -2.63869 D20 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D25 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13458 D26 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D27 -3.12026 0.00000 0.00000 0.00000 0.00000 -3.12026 D28 0.01279 0.00000 0.00000 0.00000 0.00000 0.01279 D29 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D30 0.91992 -0.00000 0.00000 0.00000 0.00000 0.91992 D31 3.03582 -0.00000 0.00000 0.00000 0.00000 3.03582 D32 -1.12895 -0.00000 0.00000 0.00000 0.00000 -1.12895 D33 3.04688 0.00000 0.00000 -0.00000 -0.00000 3.04687 D34 -1.12041 -0.00000 0.00000 -0.00000 -0.00000 -1.12041 D35 0.99801 -0.00000 0.00000 -0.00000 -0.00000 0.99801 D36 -1.14584 0.00000 0.00000 -0.00000 -0.00000 -1.14584 D37 0.97006 0.00000 0.00000 -0.00000 -0.00000 0.97006 D38 3.08848 0.00000 0.00000 -0.00000 -0.00000 3.08848 D39 -1.05190 0.00000 0.00000 -0.00000 -0.00000 -1.05190 D40 1.07795 -0.00000 0.00000 -0.00000 -0.00000 1.07795 D41 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D42 3.12062 0.00000 0.00000 -0.00000 -0.00000 3.12062 D43 -1.03271 -0.00000 0.00000 -0.00000 -0.00000 -1.03272 D44 1.03260 0.00000 0.00000 -0.00000 -0.00000 1.03259 D45 1.01067 0.00000 0.00000 -0.00000 -0.00000 1.01067 D46 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D47 -1.07735 0.00000 0.00000 -0.00000 -0.00000 -1.07735 D48 -0.01145 0.00000 0.00000 0.00000 0.00000 -0.01145 D49 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D50 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 D51 -1.05884 -0.00000 0.00000 0.00000 0.00000 -1.05884 D52 -2.10763 0.00000 0.00000 0.00000 0.00000 -2.10762 D53 1.05027 0.00000 0.00000 0.00000 0.00000 1.05027 D54 1.00238 0.00000 0.00000 -0.00000 -0.00000 1.00237 D55 3.09682 0.00000 0.00000 -0.00000 -0.00000 3.09682 D56 -1.09521 0.00000 0.00000 -0.00000 -0.00000 -1.09521 D57 -1.14168 -0.00000 0.00000 -0.00000 -0.00000 -1.14168 D58 0.95277 -0.00000 0.00000 -0.00000 -0.00000 0.95277 D59 3.04392 -0.00000 0.00000 -0.00000 -0.00000 3.04392 D60 3.07894 0.00000 0.00000 -0.00000 -0.00000 3.07894 D61 -1.10980 0.00000 0.00000 -0.00000 -0.00000 -1.10980 D62 0.98135 0.00000 0.00000 -0.00000 -0.00000 0.98135 D63 2.38495 0.00000 0.00000 0.00002 0.00002 2.38497 D64 -0.78762 0.00000 0.00000 0.00002 0.00002 -0.78760 D65 -1.74572 0.00000 0.00000 0.00002 0.00002 -1.74570 D66 1.36489 0.00000 0.00000 0.00002 0.00002 1.36491 D67 0.32421 0.00000 0.00000 0.00002 0.00002 0.32424 D68 -2.84836 0.00000 0.00000 0.00002 0.00002 -2.84834 D69 -0.01243 -0.00000 0.00000 -0.00000 -0.00000 -0.01243 D70 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D71 3.10653 0.00000 0.00000 0.00000 0.00000 3.10653 D72 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D73 2.84540 0.00000 0.00000 0.00002 0.00002 2.84542 D74 -0.29826 0.00000 0.00000 0.00002 0.00002 -0.29824 D75 -0.31029 0.00000 0.00000 0.00002 0.00002 -0.31027 D76 2.82923 0.00000 0.00000 0.00002 0.00002 2.82925 D77 3.12888 0.00000 0.00000 0.00000 0.00000 3.12888 D78 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D79 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D80 3.11304 0.00000 0.00000 0.00000 0.00000 3.11304 D81 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D82 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D83 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D84 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D85 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D86 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D87 -3.11735 0.00000 0.00000 -0.00000 -0.00000 -3.11735 D88 0.01518 -0.00000 0.00000 -0.00000 -0.00000 0.01518 D89 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D90 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D91 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D92 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13175 D93 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D94 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D95 -0.00392 -0.00000 0.00000 0.00000 0.00000 -0.00392 D96 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D102 0.01442 0.00000 0.00000 -0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 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 0.000026 0.000004 NO Predicted change in Energy=-1.184878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977016 7.926747 6.671591 2 9 0 -1.995464 10.816304 2.821825 3 9 0 2.361776 9.384831 -0.060052 4 8 0 1.085295 8.420431 4.463549 5 7 0 1.126591 11.194104 5.091344 6 7 0 2.136257 10.915672 5.946904 7 7 0 2.712318 12.610426 4.572616 8 7 0 -0.491014 7.381826 6.489712 9 7 0 3.766941 4.254440 11.993178 10 6 0 3.059201 11.788185 5.596765 11 6 0 1.491631 12.203737 4.282788 12 6 0 -0.102508 10.427932 5.113350 13 6 0 -0.055456 9.191598 4.176692 14 6 0 -1.349970 8.337171 4.372015 15 6 0 -1.364811 7.114934 3.443277 16 6 0 -1.476354 7.878739 5.801884 17 6 0 -2.193036 7.230500 8.033378 18 6 0 -0.873616 7.014390 7.765432 19 6 0 2.984410 4.723177 11.281000 20 6 0 0.121736 6.432065 8.682926 21 6 0 -0.114326 6.373246 10.060591 22 6 0 0.817867 5.811675 10.914939 23 6 0 2.013771 5.303440 10.398949 24 6 0 2.264831 5.364348 9.025757 25 6 0 1.323516 5.925089 8.179368 26 6 0 0.066497 9.650689 2.727067 27 6 0 1.175789 9.299303 1.962186 28 6 0 1.278319 9.739980 0.654531 29 6 0 0.313160 10.529159 0.055917 30 6 0 -0.798742 10.887131 0.807617 31 6 0 -0.898469 10.445642 2.113518 32 1 0 4.014124 11.838639 6.100836 33 1 0 0.844464 12.606683 3.517249 34 1 0 0.922079 7.982236 5.321104 35 1 0 -2.207824 8.970852 4.138295 36 1 0 -2.743229 7.005181 8.934106 37 1 0 -1.027561 6.784311 10.475243 38 1 0 0.628398 5.772078 11.981174 39 1 0 3.192627 4.970591 8.627382 40 1 0 1.512960 5.967293 7.114081 41 1 0 1.952784 8.684013 2.394450 42 1 0 0.432511 10.852803 -0.970792 43 1 0 -1.588968 11.502889 0.395277 44 1 0 -0.928840 11.082239 4.836475 45 1 0 -0.243738 10.104463 6.143916 46 1 0 -0.480502 6.499503 3.616458 47 1 0 -2.253844 6.508288 3.627321 48 1 0 -1.373923 7.424037 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912605 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649897 4.233975 4.798171 0.000000 5 N 5.478357 3.878232 5.597860 2.844134 0.000000 6 N 5.966943 5.181420 6.203051 3.087246 1.352380 7 N 7.662315 5.333606 5.655878 4.496127 2.188510 8 N 2.551514 5.245227 7.419559 2.769257 4.370989 9 N 9.342703 12.664008 13.174816 9.013436 10.137342 10 C 7.245818 5.847605 6.185636 4.064758 2.084073 11 C 6.630825 4.027309 5.250109 3.809356 1.344015 12 C 4.116654 2.997533 5.824504 2.421400 1.448513 13 C 4.044736 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994304 5.875191 2.438406 3.848747 15 C 3.698683 3.805794 5.595820 2.957752 5.055971 16 C 1.735132 4.216577 7.166718 2.940512 4.274557 17 C 1.718676 6.329085 9.533681 4.990698 5.948584 18 C 2.540310 6.336588 8.793461 4.088607 5.349915 19 C 8.188292 11.553484 12.277547 7.984608 9.145285 20 C 3.985199 7.619488 9.496119 4.762896 6.048654 21 C 4.700392 8.699379 10.845651 6.079221 7.033773 22 C 6.072946 9.922684 11.644807 6.964019 7.936001 23 C 6.758912 10.192078 11.232522 6.768062 7.978576 24 C 6.291657 9.293154 9.936076 5.616466 7.124693 25 C 4.977409 7.977649 8.996435 4.482275 6.110417 26 C 5.272022 2.370511 3.620362 2.359419 3.015914 27 C 6.427145 3.618994 2.345918 2.652814 3.658459 28 C 7.589513 4.071031 1.345600 4.035726 4.671489 29 C 7.833578 3.614200 2.349418 4.946731 5.143865 30 C 6.920617 2.343969 3.605362 4.795836 4.706534 31 C 5.607247 1.357382 4.059424 3.682316 3.678113 32 H 8.031482 6.921866 6.834322 4.789874 3.126075 33 H 6.815819 3.428450 5.047737 4.298627 2.133718 34 H 4.126723 4.773929 5.744287 0.976756 3.226563 35 H 2.845945 2.276814 6.219223 3.354606 4.119403 36 H 2.454162 7.241808 10.612195 6.053627 6.876729 37 H 4.424173 8.704517 11.368498 6.578868 7.285123 38 H 6.770028 10.780656 12.690457 7.983558 8.781590 39 H 7.115369 9.736177 9.779946 5.803425 7.450113 40 H 4.918855 7.365148 7.991761 3.636770 5.617855 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865253 4.503370 2.589682 5.989543 6.111279 43 H 7.355786 2.554364 4.505760 5.762298 5.433476 44 H 4.185667 2.295044 6.138838 3.358725 2.074192 45 H 3.534359 3.822507 6.767259 2.725055 2.042799 46 H 4.195646 4.643418 5.469954 2.619017 5.176613 47 H 3.435488 4.390283 6.570781 3.937691 5.960501 48 H 4.593112 3.474832 4.882230 3.363348 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436808 6.424551 0.000000 9 N 9.142679 11.224949 7.628818 0.000000 10 C 1.317460 1.358414 5.728646 9.908195 0.000000 11 C 2.200894 1.318890 5.661469 11.305684 2.087221 12 C 2.438190 3.602626 3.365126 10.020813 3.475684 13 C 3.302981 4.416527 2.969015 10.004185 4.296505 14 C 4.613319 5.899417 2.476919 10.046571 5.731517 15 C 5.742058 6.935331 3.180491 10.373916 6.785917 16 C 4.721753 6.437774 1.300355 8.885933 5.991419 17 C 6.056125 8.061202 2.302756 7.749728 7.368553 18 C 5.252274 7.373508 1.381613 6.857546 6.554334 19 C 8.216991 10.357855 6.488716 1.157267 9.068102 20 C 5.625553 7.859892 2.467326 5.383989 6.844057 21 C 6.528490 8.775545 3.729652 4.825812 7.701856 22 C 7.243640 9.488784 4.874544 3.504942 8.308143 23 C 7.164695 9.371562 5.086823 2.591442 8.136696 24 C 6.349257 8.516828 4.253989 3.506255 7.324937 25 C 5.527238 7.722122 2.875681 4.827685 6.637645 26 C 4.031307 4.377952 4.429002 11.343439 4.664797 27 C 4.406032 4.487627 5.191670 11.523260 4.790818 28 C 5.488853 5.064306 6.537642 12.839365 5.638471 29 C 6.178737 5.521611 7.207366 13.921167 6.310854 30 C 5.918387 5.428858 6.683417 13.782410 6.215429 31 C 4.911755 4.875576 5.357618 12.558055 5.440458 32 H 2.098082 2.150770 6.349069 9.607334 1.080977 33 H 3.229779 2.145388 6.157774 12.253254 3.146329 34 H 3.235877 5.018499 1.929500 8.155139 4.373617 35 H 5.091604 6.135383 3.316866 10.938078 6.148662 36 H 6.929986 8.955688 3.345055 7.701093 8.226978 37 H 6.898097 9.097874 4.065632 5.629531 8.095673 38 H 8.071097 10.295264 5.830997 3.486234 9.102913 39 H 6.606426 8.662500 4.894170 3.488738 7.462039 40 H 5.122232 7.213094 2.531136 5.640912 6.210950 41 H 4.199273 4.553901 4.943583 10.726037 4.595091 42 H 7.124691 6.246289 8.280079 14.923852 7.134931 43 H 6.711385 6.097365 7.438468 14.687992 6.981572 44 H 3.264294 3.957652 4.076511 10.949320 4.120785 45 H 2.522152 4.181758 2.755625 9.193594 3.747493 46 H 5.637460 6.960727 3.005693 9.656631 6.664929 47 H 6.639162 7.924167 3.473315 10.550699 7.744963 48 H 6.092314 6.951998 4.187296 11.338686 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387878 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460971 2.976561 2.526619 1.506870 2.481707 17 C 7.237181 4.808372 4.825887 3.916766 4.665656 18 C 6.682255 4.390947 4.276526 3.673137 4.351139 19 C 10.351915 8.950598 8.926297 8.920867 9.277184 20 C 7.385799 5.362753 5.287019 4.937540 5.489085 21 C 8.364014 6.396547 6.524327 6.143591 6.775150 22 C 9.235684 7.470968 7.588844 7.340811 7.892294 23 C 9.235484 7.660066 7.623382 7.539377 7.942147 24 C 8.358878 6.822837 6.598864 6.600134 6.884979 25 C 7.391416 5.631129 5.347248 5.240382 5.574352 26 C 3.311999 2.515356 1.525467 2.537235 2.998608 27 C 3.731044 3.582971 2.536060 3.621109 3.663297 28 C 4.390883 4.718159 3.805955 4.763975 4.653397 29 C 4.696748 5.075495 4.348072 5.118546 5.093793 30 C 4.365327 4.385765 3.844213 4.417135 4.636443 31 C 3.675489 3.103685 2.557340 3.122549 3.616538 32 H 3.130745 4.462273 5.222129 6.634952 7.636030 33 H 1.080389 2.862036 3.592705 4.875951 5.919939 34 H 4.384468 2.659769 1.930754 2.487761 3.083556 35 H 4.915119 2.739739 2.163999 1.091829 2.153637 36 H 8.160502 5.769472 5.885366 4.952579 5.662269 37 H 8.605987 6.548404 6.812618 6.305926 7.047808 38 H 10.068593 8.329358 8.548141 8.270002 8.869714 39 H 8.607397 7.279348 6.940864 7.076524 7.227960 40 H 6.849081 5.148783 4.635119 4.618615 4.803483 41 H 4.020813 3.828563 2.732591 3.865132 3.816868 42 H 5.526922 6.122381 5.430866 6.168568 6.056900 43 H 5.009394 5.062145 4.689651 5.088550 5.347401 44 H 2.724520 1.089772 2.184636 2.815754 4.227361 45 H 3.298827 1.089333 2.176866 2.736184 4.181811 46 H 6.072199 4.220915 2.782428 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171721 1.091911 48 H 5.883365 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027460 2.501069 3.716758 1.398980 22 C 5.973235 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160342 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254578 5.763593 10.293900 6.770144 27 C 4.878026 7.244881 6.564948 10.538137 7.382440 28 C 6.127616 8.532009 7.913569 11.874380 8.759858 29 C 6.575958 8.988996 8.555621 12.916946 9.552387 30 C 5.869607 8.217459 7.963348 12.727856 9.094800 31 C 4.530672 6.859868 6.611977 11.483297 7.765742 32 H 6.776099 7.968595 7.066418 8.861389 7.144852 33 H 5.741011 7.650175 7.229980 11.269644 8.082850 34 H 2.448335 4.198272 3.183707 7.098947 3.787536 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932504 37 H 4.820733 2.742284 2.723915 4.581859 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783052 4.021841 2.686339 4.590883 2.147741 41 H 4.900822 7.148289 6.294730 9.783826 6.925961 42 H 7.639239 10.054335 9.631251 13.935240 10.622325 43 H 6.509881 8.772616 8.658957 13.615406 9.865338 44 H 3.390309 5.162777 5.012907 9.863220 6.125603 45 H 2.567133 3.953415 3.546069 8.109797 4.479581 46 H 2.769494 4.793361 4.199241 8.596869 5.102581 47 H 2.685396 4.465269 4.391483 9.444826 5.586441 48 H 3.436861 5.699096 5.407457 10.257640 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034607 9.074351 9.030406 7.929621 6.722186 27 C 8.706915 9.614751 9.372731 8.158671 7.075344 28 C 10.087037 10.996343 10.732076 9.497198 8.436741 29 C 10.841949 11.850221 11.712323 10.532916 9.391950 30 C 10.317999 11.425045 11.449082 10.364576 9.136112 31 C 8.964110 10.093785 10.177021 9.143581 7.884615 32 H 7.911654 8.349608 8.073661 7.316531 6.821271 33 H 9.087923 10.044833 10.102596 9.209372 8.161406 34 H 5.111333 6.001099 5.843993 4.730833 3.544387 35 H 6.797344 8.065861 8.394496 7.543129 6.170681 36 H 2.929069 4.246124 5.260299 5.270807 4.274886 37 H 1.083932 2.131891 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269359 9.062952 8.689304 7.422384 6.439947 42 H 11.918762 12.916350 12.750170 11.550391 10.430805 43 H 11.041110 12.200249 12.307979 11.270255 10.009320 44 H 7.080214 8.232713 8.543687 7.774567 6.545551 45 H 5.411013 6.505205 6.800843 6.088236 4.905763 46 H 6.455763 7.444911 7.324899 6.171381 4.940099 47 H 6.781057 7.939147 8.094389 7.132330 5.818827 48 H 7.837399 8.942191 8.944730 7.837490 6.554495 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634998 5.624304 6.446024 7.207836 7.217147 33 H 3.157139 3.669709 4.074478 4.071757 3.605425 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761572 4.036355 4.988122 5.044748 4.092805 36 H 7.308940 8.320418 9.602256 10.029066 9.213598 37 H 8.333506 9.146150 10.511871 11.152747 10.504689 38 H 10.049769 10.635839 12.019129 12.842933 12.371292 39 H 8.154123 8.199403 9.485673 10.614095 10.587030 40 H 5.908092 6.144753 7.484250 8.489276 8.325879 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421871 46 H 3.319669 3.649493 4.729393 5.435576 5.219401 47 H 4.008630 4.724914 5.635378 5.959181 5.407616 48 H 2.672430 3.194765 3.928536 4.238826 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478636 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004054 4.964416 0.000000 35 H 2.826506 7.126598 4.787633 3.488938 0.000000 36 H 7.858774 8.777901 8.578503 5.238598 5.210597 37 H 9.129100 8.372589 9.263810 5.639262 6.806680 38 H 11.024707 9.101905 10.881017 7.023360 8.932360 39 H 9.441593 7.363991 9.483524 5.015663 8.082009 40 H 7.132758 6.461826 7.580606 2.761142 5.632131 41 H 3.363317 5.285649 4.228048 3.181218 4.520390 42 H 3.383823 7.987975 4.836147 6.933094 6.051105 43 H 2.132349 8.003798 4.109339 6.554703 4.561182 44 H 2.796547 5.157872 2.684939 3.642909 2.565387 45 H 4.097462 4.597675 3.787436 2.557341 3.027412 46 H 4.243294 7.408115 6.250043 2.659239 3.059987 47 H 4.430733 8.591759 6.841202 3.889461 2.515438 48 H 3.071870 7.889222 5.747741 3.759643 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708826 2.456551 0.000000 39 H 6.282359 4.951177 4.297159 0.000000 40 H 4.743927 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819895 10.106366 7.360446 5.463418 42 H 11.090380 12.235038 13.914222 11.590669 9.507931 43 H 9.719737 11.143872 13.114569 11.545654 9.241597 44 H 6.058464 7.090672 9.037119 8.289132 6.108400 45 H 4.861909 5.513454 7.321458 6.658291 4.598193 46 H 5.801122 6.886459 8.469196 6.398344 4.060850 47 H 5.352417 6.962326 8.867704 7.551766 5.161296 48 H 6.692319 8.111157 9.929701 8.105137 5.719193 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969110 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490884 6.389655 6.052981 4.763499 4.409063 47 H 4.893819 6.872696 5.986168 4.913116 4.827654 48 H 3.557320 5.134214 4.548546 4.419579 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752571983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000003 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3431. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1363 732. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000246 0.000000363 -0.000000038 2 9 0.000000252 0.000000818 0.000000440 3 9 -0.000000057 0.000000608 0.000000075 4 8 -0.000000123 0.000000066 -0.000000023 5 7 0.000000399 -0.000000123 0.000000250 6 7 0.000000554 -0.000000300 0.000000564 7 7 0.000000537 -0.000000331 0.000000552 8 7 -0.000000037 -0.000000192 -0.000000207 9 7 -0.000000425 -0.000001727 -0.000000773 10 6 0.000000505 -0.000000542 0.000000482 11 6 0.000000709 0.000000250 0.000000536 12 6 0.000000144 -0.000000054 0.000000309 13 6 0.000000219 0.000000392 0.000000056 14 6 -0.000000088 0.000000313 0.000000147 15 6 -0.000000247 0.000000641 -0.000000175 16 6 -0.000000578 0.000000486 -0.000000314 17 6 -0.000000132 0.000000076 -0.000000150 18 6 -0.000000263 -0.000000259 0.000000096 19 6 -0.000000632 -0.000001259 -0.000000911 20 6 -0.000000209 -0.000000484 -0.000000368 21 6 -0.000000145 -0.000000648 -0.000000323 22 6 -0.000000040 -0.000001022 -0.000000509 23 6 -0.000000412 -0.000001104 -0.000000527 24 6 -0.000000473 -0.000000975 -0.000000489 25 6 -0.000000283 -0.000000712 -0.000000416 26 6 0.000000127 0.000000476 0.000000190 27 6 -0.000000051 0.000000488 0.000000125 28 6 0.000000082 0.000000587 0.000000253 29 6 0.000000156 0.000000920 0.000000291 30 6 0.000000205 0.000000974 0.000000390 31 6 0.000000285 0.000000688 0.000000480 32 1 0.000000542 -0.000000700 0.000000416 33 1 0.000000615 0.000000189 0.000000665 34 1 -0.000000062 -0.000000070 -0.000000149 35 1 0.000000026 0.000000613 0.000000162 36 1 -0.000000097 -0.000000058 -0.000000135 37 1 -0.000000120 -0.000000518 -0.000000231 38 1 -0.000000213 -0.000001066 -0.000000503 39 1 -0.000000538 -0.000001066 -0.000000700 40 1 -0.000000403 -0.000000518 -0.000000513 41 1 -0.000000084 0.000000270 -0.000000038 42 1 0.000000160 0.000001055 0.000000376 43 1 0.000000297 0.000001160 0.000000536 44 1 0.000000431 0.000000323 0.000000478 45 1 0.000000331 0.000000017 0.000000304 46 1 -0.000000424 0.000000444 -0.000000323 47 1 -0.000000402 0.000000728 -0.000000250 48 1 -0.000000284 0.000000785 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001727 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000637 RMS 0.000000126 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 36 53 DE= 4.59D-11 DEPred=-1.18D-11 R=-3.88D+00 Trust test=-3.88D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00141 0.00271 0.00317 0.00409 0.00791 Eigenvalues --- 0.00972 0.01091 0.01322 0.01509 0.01648 Eigenvalues --- 0.01811 0.01887 0.02035 0.02114 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02221 0.02229 Eigenvalues --- 0.02236 0.02240 0.02257 0.02263 0.02271 Eigenvalues --- 0.02284 0.02298 0.02312 0.02331 0.02441 Eigenvalues --- 0.02462 0.02519 0.02743 0.03279 0.04409 Eigenvalues --- 0.04775 0.04982 0.05173 0.05479 0.05525 Eigenvalues --- 0.05607 0.05994 0.06691 0.06899 0.07271 Eigenvalues --- 0.07525 0.08497 0.08556 0.09540 0.12674 Eigenvalues --- 0.15065 0.15717 0.15811 0.15966 0.15976 Eigenvalues --- 0.15995 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16033 0.16144 0.16219 0.17273 0.17614 Eigenvalues --- 0.19039 0.19361 0.20882 0.22031 0.22152 Eigenvalues --- 0.22576 0.23021 0.23322 0.23501 0.23835 Eigenvalues --- 0.24132 0.24514 0.24782 0.24939 0.25002 Eigenvalues --- 0.25141 0.25404 0.25818 0.26009 0.26853 Eigenvalues --- 0.28447 0.29527 0.29679 0.30361 0.31432 Eigenvalues --- 0.32896 0.33632 0.34094 0.34592 0.34681 Eigenvalues --- 0.34771 0.34956 0.35030 0.35354 0.35499 Eigenvalues --- 0.35542 0.35570 0.35600 0.35607 0.35816 Eigenvalues --- 0.35860 0.35969 0.36109 0.36317 0.36499 Eigenvalues --- 0.38861 0.40342 0.40966 0.42414 0.42833 Eigenvalues --- 0.43309 0.43837 0.46043 0.46201 0.46741 Eigenvalues --- 0.47028 0.47321 0.47506 0.47814 0.48324 Eigenvalues --- 0.48518 0.48984 0.50087 0.51747 0.52257 Eigenvalues --- 0.52923 0.53566 0.54375 0.56236 0.60131 Eigenvalues --- 0.64524 0.67397 1.31674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.37791704D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21623 0.78377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 0.00000 -0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 0.00000 2.61348 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 -0.00000 0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 0.00000 1.78787 A8 1.96081 0.00000 -0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 -0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 0.00000 -0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 -0.00000 0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 -0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 -0.00000 0.00000 -0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 0.00000 1.91372 A26 1.92774 0.00000 0.00000 -0.00000 0.00000 1.92774 A27 1.94719 0.00000 -0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 -0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 -0.00000 0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 -0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 -0.00000 0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 -0.00000 -0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 0.00000 -0.00000 2.08625 A47 2.20663 0.00000 -0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 -0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 -0.00000 0.00000 -0.00000 2.09779 A53 2.07758 0.00000 0.00000 -0.00000 0.00000 2.07758 A54 2.08974 0.00000 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2.06857 A73 2.07449 -0.00000 -0.00000 0.00000 -0.00000 2.07449 A74 2.14012 0.00000 -0.00000 0.00000 -0.00000 2.14012 A75 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 -0.00000 0.00000 2.09892 A77 2.12254 0.00000 -0.00000 0.00000 -0.00000 2.12254 A78 2.07916 -0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 0.00000 -0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 0.00000 0.00000 -0.00000 0.00000 2.07825 A82 2.05345 -0.00000 -0.00000 0.00000 -0.00000 2.05345 A83 2.15148 0.00000 -0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11358 0.00000 0.00000 0.00000 0.00000 3.11359 D3 0.00692 -0.00000 -0.00000 0.00000 -0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 -0.00000 0.00000 -3.11407 D5 1.25993 -0.00000 0.00001 0.00000 0.00001 1.25994 D6 -0.84858 0.00000 0.00001 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.332043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977008 7.926769 6.671598 2 9 0 -1.995469 10.816293 2.821817 3 9 0 2.361788 9.384840 -0.060045 4 8 0 1.085298 8.420439 4.463555 5 7 0 1.126580 11.194114 5.091344 6 7 0 2.136242 10.915690 5.946910 7 7 0 2.712302 12.610441 4.572619 8 7 0 -0.491013 7.381821 6.489711 9 7 0 3.766934 4.254409 11.993167 10 6 0 3.059184 11.788206 5.596772 11 6 0 1.491619 12.203746 4.282786 12 6 0 -0.102516 10.427936 5.113348 13 6 0 -0.055455 9.191601 4.176692 14 6 0 -1.349966 8.337167 4.372014 15 6 0 -1.364797 7.114927 3.443280 16 6 0 -1.476351 7.878741 5.801885 17 6 0 -2.193029 7.230522 8.033386 18 6 0 -0.873613 7.014396 7.765434 19 6 0 2.984405 4.723153 11.280992 20 6 0 0.121738 6.432064 8.682926 21 6 0 -0.114310 6.373270 10.060594 22 6 0 0.817881 5.811691 10.914940 23 6 0 2.013769 5.303424 10.398943 24 6 0 2.264814 5.364307 9.025747 25 6 0 1.323502 5.925056 8.179361 26 6 0 0.066499 9.650689 2.727067 27 6 0 1.175795 9.299308 1.962190 28 6 0 1.278326 9.739983 0.654535 29 6 0 0.313165 10.529156 0.055917 30 6 0 -0.798742 10.887123 0.807613 31 6 0 -0.898470 10.445635 2.113513 32 1 0 4.014104 11.838666 6.100848 33 1 0 0.844453 12.606685 3.517242 34 1 0 0.922081 7.982240 5.321106 35 1 0 -2.207822 8.970842 4.138288 36 1 0 -2.743220 7.005212 8.934117 37 1 0 -1.027532 6.784360 10.475250 38 1 0 0.628423 5.772114 11.981177 39 1 0 3.192598 4.970526 8.627368 40 1 0 1.512934 5.967242 7.114071 41 1 0 1.952792 8.684024 2.394457 42 1 0 0.432516 10.852798 -0.970793 43 1 0 -1.588971 11.502875 0.395268 44 1 0 -0.928851 11.082238 4.836470 45 1 0 -0.243747 10.104468 6.143915 46 1 0 -0.480486 6.499500 3.616468 47 1 0 -2.253827 6.508277 3.627323 48 1 0 -1.373906 7.424026 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912595 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478337 3.878233 5.597859 2.844133 0.000000 6 N 5.966922 5.181422 6.203054 3.087248 1.352380 7 N 7.662294 5.333609 5.655876 4.496126 2.188510 8 N 2.551514 5.245229 7.419559 2.769259 4.370996 9 N 9.342702 12.664015 13.174812 9.013437 10.137363 10 C 7.245796 5.847607 6.185638 4.064758 2.084073 11 C 6.630806 4.027312 5.250105 3.809354 1.344015 12 C 4.116635 2.997534 5.824503 2.421399 1.448513 13 C 4.044728 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698696 3.805795 5.595822 2.957751 5.055971 16 C 1.735131 4.216574 7.166719 2.940512 4.274554 17 C 1.718676 6.329078 9.533681 4.990694 5.948569 18 C 2.540310 6.336587 8.793460 4.088606 5.349912 19 C 8.188291 11.553490 12.277544 7.984609 9.145304 20 C 3.985199 7.619490 9.496117 4.762896 6.048659 21 C 4.700393 8.699374 10.845642 6.079212 7.033760 22 C 6.072947 9.922682 11.644798 6.964011 7.935996 23 C 6.758912 10.192083 11.232520 6.768063 7.978592 24 C 6.291656 9.293165 9.936081 5.616476 7.124728 25 C 4.977408 7.977659 8.996441 4.482287 6.110449 26 C 5.272017 2.370511 3.620362 2.359419 3.015915 27 C 6.427143 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671488 29 C 7.833575 3.614200 2.349418 4.946731 5.143865 30 C 6.920612 2.343969 3.605362 4.795836 4.706534 31 C 5.607241 1.357382 4.059424 3.682316 3.678114 32 H 8.031460 6.921869 6.834326 4.789876 3.126075 33 H 6.815802 3.428452 5.047729 4.298624 2.133718 34 H 4.126718 4.773929 5.744287 0.976756 3.226568 35 H 2.845944 2.276813 6.219223 3.354606 4.119404 36 H 2.454163 7.241801 10.612195 6.053623 6.876710 37 H 4.424175 8.704506 11.368484 6.578852 7.285092 38 H 6.770030 10.780651 12.690444 7.983546 8.781574 39 H 7.115367 9.736193 9.779957 5.803444 7.450164 40 H 4.918852 7.365163 7.991775 3.636796 5.617907 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865250 4.503370 2.589682 5.989543 6.111279 43 H 7.355780 2.554364 4.505760 5.762298 5.433477 44 H 4.185646 2.295045 6.138837 3.358725 2.074192 45 H 3.534338 3.822507 6.767259 2.725055 2.042799 46 H 4.195658 4.643420 5.469959 2.619016 5.176613 47 H 3.435509 4.390283 6.570784 3.937690 5.960501 48 H 4.593123 3.474834 4.882230 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436816 6.424557 0.000000 9 N 9.142704 11.224975 7.628818 0.000000 10 C 1.317460 1.358414 5.728653 9.908223 0.000000 11 C 2.200894 1.318890 5.661475 11.305706 2.087221 12 C 2.438190 3.602627 3.365133 10.020828 3.475684 13 C 3.302982 4.416527 2.969018 10.004189 4.296506 14 C 4.613320 5.899418 2.476918 10.046569 5.731518 15 C 5.742059 6.935331 3.180482 10.373900 6.785917 16 C 4.721750 6.437771 1.300355 8.885933 5.991416 17 C 6.056107 8.061186 2.302756 7.749728 7.368535 18 C 5.252271 7.373505 1.381613 6.857546 6.554330 19 C 8.217014 10.357877 6.488715 1.157267 9.068126 20 C 5.625559 7.859898 2.467325 5.383989 6.844062 21 C 6.528473 8.775529 3.729650 4.825812 7.701837 22 C 7.243632 9.488776 4.874543 3.504942 8.308133 23 C 7.164714 9.371580 5.086823 2.591442 8.136715 24 C 6.349301 8.516869 4.253990 3.506254 7.324983 25 C 5.527279 7.722158 2.875682 4.827685 6.637686 26 C 4.031310 4.377953 4.429003 11.343442 4.664800 27 C 4.406035 4.487627 5.191671 11.523259 4.790820 28 C 5.488856 5.064306 6.537642 12.839364 5.638474 29 C 6.178740 5.521612 7.207366 13.921168 6.310857 30 C 5.918389 5.428861 6.683418 13.782414 6.215432 31 C 4.911758 4.875578 5.357619 12.558059 5.440461 32 H 2.098082 2.150770 6.349076 9.607366 1.080977 33 H 3.229779 2.145388 6.157779 12.253274 3.146329 34 H 3.235884 5.018502 1.929501 8.155140 4.373623 35 H 5.091605 6.135385 3.316867 10.938079 6.148664 36 H 6.929963 8.955667 3.345055 7.701092 8.226955 37 H 6.898059 9.097837 4.065629 5.629532 8.095632 38 H 8.071076 10.295242 5.830995 3.486234 9.102889 39 H 6.606491 8.662562 4.894172 3.488737 7.462109 40 H 5.122296 7.213152 2.531139 5.640913 6.211015 41 H 4.199275 4.553899 4.943583 10.726036 4.595093 42 H 7.124694 6.246291 8.280079 14.923852 7.134934 43 H 6.711388 6.097368 7.438469 14.687996 6.981576 44 H 3.264293 3.957653 4.076517 10.949336 4.120785 45 H 2.522150 4.181758 2.755634 9.193612 3.747491 46 H 5.637461 6.960727 3.005682 9.656609 6.664929 47 H 6.639163 7.924167 3.473306 10.550680 7.744964 48 H 6.092315 6.951998 4.187288 11.338669 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976558 2.526618 1.506870 2.481707 17 C 7.237167 4.808360 4.825882 3.916767 4.665662 18 C 6.682253 4.390946 4.276525 3.673136 4.351135 19 C 10.351935 8.950612 8.926301 8.920865 9.277169 20 C 7.385805 5.362757 5.287020 4.937538 5.489077 21 C 8.364001 6.396538 6.524320 6.143588 6.775147 22 C 9.235678 7.470965 7.588839 7.340808 7.892287 23 C 9.235499 7.660078 7.623385 7.539375 7.942134 24 C 8.358913 6.822863 6.598876 6.600133 6.884961 25 C 7.391448 5.631153 5.347260 5.240381 5.574334 26 C 3.311998 2.515356 1.525467 2.537235 2.998610 27 C 3.731041 3.582970 2.536060 3.621110 3.663299 28 C 4.390880 4.718158 3.805955 4.763976 4.653399 29 C 4.696747 5.075495 4.348072 5.118546 5.093795 30 C 4.365327 4.385766 3.844213 4.417135 4.636445 31 C 3.675489 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222130 6.634954 7.636031 33 H 1.080389 2.862037 3.592703 4.875951 5.919938 34 H 4.384471 2.659772 1.930754 2.487759 3.083549 35 H 4.915120 2.739740 2.163999 1.091829 2.153636 36 H 8.160483 5.769457 5.885360 4.952579 5.662277 37 H 8.605955 6.548381 6.812604 6.305922 7.047810 38 H 10.068576 8.329347 8.548132 8.269999 8.869710 39 H 8.607450 7.279384 6.940882 7.076524 7.227937 40 H 6.849132 5.148821 4.635140 4.618616 4.803459 41 H 4.020810 3.828562 2.732591 3.865133 3.816870 42 H 5.526921 6.122380 5.430866 6.168569 6.056902 43 H 5.009396 5.062145 4.689651 5.088550 5.347403 44 H 2.724522 1.089772 2.184636 2.815754 4.227362 45 H 3.298827 1.089333 2.176866 2.736184 4.181810 46 H 6.072199 4.220914 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171720 1.091911 48 H 5.883365 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763592 10.293902 6.770144 27 C 4.878027 7.244879 6.564947 10.538137 7.382439 28 C 6.127616 8.532007 7.913568 11.874379 8.759857 29 C 6.575957 8.988994 8.555620 12.916946 9.552387 30 C 5.869606 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859863 6.611976 11.483300 7.765743 32 H 6.776097 7.968576 7.066414 8.861416 7.144858 33 H 5.741009 7.650162 7.229978 11.269662 8.082855 34 H 2.448333 4.198268 3.183705 7.098948 3.787535 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742288 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644553 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590884 2.147741 41 H 4.900823 7.148288 6.294729 9.783825 6.925960 42 H 7.639238 10.054333 9.631250 13.935240 10.622324 43 H 6.509880 8.772612 8.658956 13.615409 9.865339 44 H 3.390306 5.162764 5.012905 9.863234 6.125608 45 H 2.567130 3.953399 3.546068 8.109813 4.479587 46 H 2.769494 4.793366 4.199236 8.596848 5.102569 47 H 2.685397 4.465280 4.391481 9.444808 5.586433 48 H 3.436861 5.699102 5.407454 10.257624 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034600 9.074345 9.030407 7.929630 6.722195 27 C 8.706906 9.614744 9.372731 8.158678 7.075352 28 C 10.087029 10.996336 10.732075 9.497205 8.436748 29 C 10.841941 11.850215 11.712323 10.532923 9.391957 30 C 10.317993 11.425040 11.449084 10.364584 9.136121 31 C 8.964104 10.093781 10.177024 9.143590 7.884624 32 H 7.911634 8.349596 8.073683 7.316583 6.821315 33 H 9.087912 10.044829 10.102610 9.209402 8.161434 34 H 5.111324 6.001093 5.843994 4.730843 3.544399 35 H 6.797344 8.065861 8.394497 7.543131 6.170683 36 H 2.929073 4.246126 5.260298 5.270804 4.274882 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269350 9.062944 8.689302 7.422391 6.439955 42 H 11.918754 12.916343 12.750169 11.550397 10.430811 43 H 11.041105 12.200246 12.307982 11.270263 10.009328 44 H 7.080207 8.232711 8.543700 7.774592 6.545574 45 H 5.411004 6.505203 6.800857 6.088264 4.905791 46 H 6.455756 7.444899 7.324880 6.171356 4.940076 47 H 6.781057 7.939142 8.094373 7.132305 5.818804 48 H 7.837395 8.942183 8.944716 7.837472 6.554479 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635001 5.624307 6.446028 7.207841 7.217151 33 H 3.157135 3.669702 4.074471 4.071752 3.605423 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988121 5.044747 4.092803 36 H 7.308936 8.320416 9.602255 10.029063 9.213593 37 H 8.333492 9.146136 10.511857 11.152734 10.504676 38 H 10.049759 10.635827 12.019118 12.842923 12.371284 39 H 8.154139 8.199418 9.485686 10.614108 10.587044 40 H 5.908110 6.144770 7.484265 8.489290 8.325893 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649497 4.729398 5.435581 5.219405 47 H 4.008631 4.724916 5.635380 5.959183 5.407618 48 H 2.672430 3.194765 3.928537 4.238829 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478639 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004061 4.964417 0.000000 35 H 2.826505 7.126600 4.787634 3.488938 0.000000 36 H 7.858769 8.777877 8.578487 5.238594 5.210598 37 H 9.129087 8.372545 9.263783 5.639247 6.806679 38 H 11.024699 9.101877 10.881003 7.023349 8.932360 39 H 9.441608 7.364071 9.483570 5.015679 8.082011 40 H 7.132773 6.461896 7.580650 2.761168 5.632133 41 H 3.363317 5.285652 4.228041 3.181217 4.520390 42 H 3.383823 7.987980 4.836142 6.933093 6.051104 43 H 2.132349 8.003802 4.109339 6.554703 4.561180 44 H 2.796547 5.157872 2.684941 3.642912 2.565389 45 H 4.097462 4.597673 3.787437 2.557346 3.027414 46 H 4.243297 7.408116 6.250042 2.659230 3.059987 47 H 4.430734 8.591760 6.841202 3.889455 2.515438 48 H 3.071873 7.889223 5.747740 3.759635 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316776 0.000000 38 H 4.708830 2.456551 0.000000 39 H 6.282354 4.951177 4.297159 0.000000 40 H 4.743922 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819879 10.106353 7.360460 5.463436 42 H 11.090378 12.235025 13.914211 11.590681 9.507944 43 H 9.719732 11.143860 13.114562 11.545668 9.241610 44 H 6.058448 7.090651 9.037110 8.289166 6.108434 45 H 4.861890 5.513429 7.321448 6.658330 4.598235 46 H 5.801130 6.886457 8.469187 6.398314 4.060819 47 H 5.352431 6.962336 8.867704 7.551733 5.161261 48 H 6.692327 8.111157 9.929695 8.105114 5.719171 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969110 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490888 6.389659 6.052985 4.763499 4.409062 47 H 4.893820 6.872698 5.986169 4.913117 4.827654 48 H 3.557319 5.134216 4.548549 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752273547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000003 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3133 760. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 0.000000342 0.000000015 2 9 0.000000297 0.000000826 0.000000456 3 9 -0.000000054 0.000000580 0.000000079 4 8 -0.000000052 0.000000046 -0.000000056 5 7 0.000000476 -0.000000120 0.000000412 6 7 0.000000349 -0.000000355 0.000000330 7 7 0.000000701 -0.000000267 0.000000573 8 7 -0.000000183 -0.000000008 -0.000000130 9 7 -0.000000457 -0.000001667 -0.000000799 10 6 0.000000547 -0.000000473 0.000000441 11 6 0.000000513 0.000000023 0.000000635 12 6 0.000000343 0.000000158 0.000000337 13 6 0.000000059 0.000000275 0.000000137 14 6 -0.000000065 0.000000467 0.000000010 15 6 -0.000000303 0.000000615 -0.000000175 16 6 -0.000000020 0.000000210 0.000000002 17 6 -0.000000134 -0.000000020 -0.000000116 18 6 -0.000000146 -0.000000161 -0.000000307 19 6 -0.000000527 -0.000001357 -0.000000808 20 6 -0.000000246 -0.000000503 -0.000000337 21 6 -0.000000201 -0.000000710 -0.000000309 22 6 -0.000000223 -0.000001019 -0.000000487 23 6 -0.000000331 -0.000001116 -0.000000573 24 6 -0.000000404 -0.000000902 -0.000000525 25 6 -0.000000315 -0.000000614 -0.000000473 26 6 0.000000098 0.000000490 0.000000203 27 6 0.000000020 0.000000432 0.000000094 28 6 0.000000041 0.000000643 0.000000153 29 6 0.000000146 0.000000901 0.000000342 30 6 0.000000244 0.000000962 0.000000429 31 6 0.000000178 0.000000780 0.000000355 32 1 0.000000576 -0.000000723 0.000000421 33 1 0.000000605 0.000000249 0.000000651 34 1 -0.000000106 -0.000000079 -0.000000107 35 1 0.000000025 0.000000648 0.000000157 36 1 -0.000000140 -0.000000071 -0.000000144 37 1 -0.000000131 -0.000000620 -0.000000246 38 1 -0.000000246 -0.000001143 -0.000000479 39 1 -0.000000485 -0.000000978 -0.000000690 40 1 -0.000000367 -0.000000455 -0.000000463 41 1 -0.000000079 0.000000234 -0.000000026 42 1 0.000000168 0.000001052 0.000000386 43 1 0.000000326 0.000001164 0.000000563 44 1 0.000000407 0.000000311 0.000000472 45 1 0.000000288 -0.000000019 0.000000276 46 1 -0.000000399 0.000000442 -0.000000307 47 1 -0.000000400 0.000000735 -0.000000245 48 1 -0.000000288 0.000000797 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001667 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000029 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 36 54 DE= -9.55D-12 DEPred=-6.33D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00246 0.00301 0.00392 0.00423 0.00781 Eigenvalues --- 0.00962 0.01053 0.01264 0.01527 0.01644 Eigenvalues --- 0.01812 0.01888 0.02064 0.02117 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02220 0.02230 Eigenvalues --- 0.02237 0.02242 0.02259 0.02264 0.02272 Eigenvalues --- 0.02287 0.02298 0.02316 0.02328 0.02443 Eigenvalues --- 0.02460 0.02519 0.02735 0.03282 0.04383 Eigenvalues --- 0.04759 0.04974 0.05162 0.05450 0.05529 Eigenvalues --- 0.05608 0.06001 0.06681 0.06884 0.07231 Eigenvalues --- 0.07459 0.08491 0.08576 0.09555 0.12637 Eigenvalues --- 0.15148 0.15542 0.15820 0.15965 0.15977 Eigenvalues --- 0.15993 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16033 0.16110 0.16229 0.17331 0.17586 Eigenvalues --- 0.18937 0.19274 0.20991 0.22017 0.22054 Eigenvalues --- 0.22658 0.23021 0.23264 0.23477 0.23795 Eigenvalues --- 0.24126 0.24533 0.24800 0.24932 0.25003 Eigenvalues --- 0.25154 0.25411 0.25810 0.26049 0.26852 Eigenvalues --- 0.28374 0.29549 0.29775 0.30286 0.31323 Eigenvalues --- 0.32882 0.33665 0.34137 0.34590 0.34687 Eigenvalues --- 0.34793 0.34952 0.35012 0.35248 0.35499 Eigenvalues --- 0.35537 0.35569 0.35597 0.35607 0.35811 Eigenvalues --- 0.35838 0.35976 0.36075 0.36326 0.36490 Eigenvalues --- 0.38644 0.40337 0.40738 0.42434 0.42739 Eigenvalues --- 0.43215 0.43615 0.46047 0.46158 0.46774 Eigenvalues --- 0.46928 0.47295 0.47495 0.47773 0.47922 Eigenvalues --- 0.48557 0.49111 0.49778 0.51594 0.52128 Eigenvalues --- 0.52904 0.53235 0.54019 0.56271 0.59915 Eigenvalues --- 0.64352 0.67417 1.31165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.15028220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82018 0.17982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 -0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 -0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 0.00000 2.06210 R27 2.06341 0.00000 -0.00000 0.00000 -0.00000 2.06341 R28 2.06214 0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 -0.00000 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2.04678 R50 2.61181 0.00000 -0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 0.00000 2.11179 A5 2.26132 0.00000 -0.00000 0.00000 -0.00000 2.26132 A6 1.79111 0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 -0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89860 0.00000 -0.00000 0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.557088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977010 7.926765 6.671597 2 9 0 -1.995469 10.816295 2.821818 3 9 0 2.361786 9.384838 -0.060046 4 8 0 1.085297 8.420438 4.463554 5 7 0 1.126582 11.194112 5.091344 6 7 0 2.136244 10.915687 5.946910 7 7 0 2.712305 12.610438 4.572618 8 7 0 -0.491014 7.381822 6.489711 9 7 0 3.766936 4.254415 11.993169 10 6 0 3.059187 11.788202 5.596771 11 6 0 1.491621 12.203744 4.282787 12 6 0 -0.102515 10.427935 5.113348 13 6 0 -0.055455 9.191600 4.176692 14 6 0 -1.349967 8.337168 4.372015 15 6 0 -1.364800 7.114928 3.443280 16 6 0 -1.476352 7.878740 5.801885 17 6 0 -2.193031 7.230518 8.033384 18 6 0 -0.873614 7.014395 7.765434 19 6 0 2.984406 4.723158 11.280993 20 6 0 0.121738 6.432064 8.682926 21 6 0 -0.114312 6.373265 10.060593 22 6 0 0.817878 5.811688 10.914940 23 6 0 2.013769 5.303427 10.398944 24 6 0 2.264818 5.364315 9.025749 25 6 0 1.323505 5.925062 8.179362 26 6 0 0.066498 9.650689 2.727067 27 6 0 1.175794 9.299307 1.962190 28 6 0 1.278325 9.739982 0.654534 29 6 0 0.313164 10.529156 0.055917 30 6 0 -0.798742 10.887124 0.807613 31 6 0 -0.898470 10.445637 2.113514 32 1 0 4.014108 11.838661 6.100846 33 1 0 0.844456 12.606684 3.517243 34 1 0 0.922080 7.982240 5.321106 35 1 0 -2.207823 8.970844 4.138289 36 1 0 -2.743222 7.005207 8.934115 37 1 0 -1.027537 6.784351 10.475249 38 1 0 0.628419 5.772107 11.981176 39 1 0 3.192603 4.970538 8.627370 40 1 0 1.512938 5.967251 7.114073 41 1 0 1.952790 8.684022 2.394456 42 1 0 0.432516 10.852799 -0.970793 43 1 0 -1.588970 11.502878 0.395270 44 1 0 -0.928849 11.082238 4.836471 45 1 0 -0.243745 10.104467 6.143915 46 1 0 -0.480489 6.499500 3.616466 47 1 0 -2.253830 6.508279 3.627323 48 1 0 -1.373909 7.424028 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912597 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478341 3.878233 5.597859 2.844133 0.000000 6 N 5.966925 5.181422 6.203054 3.087249 1.352380 7 N 7.662298 5.333609 5.655876 4.496126 2.188510 8 N 2.551514 5.245229 7.419559 2.769258 4.370995 9 N 9.342702 12.664014 13.174812 9.013436 10.137359 10 C 7.245800 5.847607 6.185637 4.064758 2.084073 11 C 6.630809 4.027312 5.250106 3.809354 1.344015 12 C 4.116639 2.997534 5.824503 2.421399 1.448513 13 C 4.044730 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994304 5.875192 2.438406 3.848747 15 C 3.698693 3.805795 5.595822 2.957751 5.055971 16 C 1.735131 4.216575 7.166719 2.940512 4.274555 17 C 1.718676 6.329080 9.533680 4.990695 5.948571 18 C 2.540310 6.336587 8.793460 4.088606 5.349913 19 C 8.188291 11.553489 12.277544 7.984609 9.145300 20 C 3.985199 7.619490 9.496117 4.762896 6.048658 21 C 4.700393 8.699375 10.845643 6.079213 7.033763 22 C 6.072947 9.922683 11.644799 6.964012 7.935997 23 C 6.758912 10.192082 11.232519 6.768063 7.978589 24 C 6.291656 9.293163 9.936079 5.616474 7.124721 25 C 4.977408 7.977657 8.996439 4.482284 6.110443 26 C 5.272018 2.370511 3.620362 2.359418 3.015915 27 C 6.427143 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671488 29 C 7.833576 3.614200 2.349418 4.946731 5.143865 30 C 6.920613 2.343969 3.605362 4.795836 4.706534 31 C 5.607242 1.357382 4.059424 3.682316 3.678114 32 H 8.031464 6.921869 6.834325 4.789875 3.126075 33 H 6.815805 3.428452 5.047730 4.298624 2.133718 34 H 4.126719 4.773929 5.744287 0.976756 3.226567 35 H 2.845944 2.276814 6.219223 3.354606 4.119404 36 H 2.454163 7.241803 10.612195 6.053623 6.876714 37 H 4.424175 8.704509 11.368486 6.578855 7.285097 38 H 6.770029 10.780652 12.690446 7.983548 8.781576 39 H 7.115367 9.736190 9.779954 5.803440 7.450154 40 H 4.918853 7.365161 7.991772 3.636791 5.617897 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865251 4.503370 2.589682 5.989543 6.111279 43 H 7.355782 2.554364 4.505760 5.762298 5.433477 44 H 4.185650 2.295045 6.138837 3.358725 2.074192 45 H 3.534342 3.822508 6.767259 2.725055 2.042799 46 H 4.195655 4.643419 5.469958 2.619016 5.176613 47 H 3.435505 4.390283 6.570783 3.937690 5.960501 48 H 4.593121 3.474834 4.882230 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436814 6.424556 0.000000 9 N 9.142699 11.224969 7.628818 0.000000 10 C 1.317460 1.358414 5.728652 9.908217 0.000000 11 C 2.200894 1.318890 5.661474 11.305701 2.087221 12 C 2.438190 3.602626 3.365132 10.020825 3.475684 13 C 3.302982 4.416526 2.969017 10.004188 4.296506 14 C 4.613320 5.899417 2.476918 10.046569 5.731518 15 C 5.742059 6.935331 3.180484 10.373902 6.785917 16 C 4.721751 6.437771 1.300355 8.885933 5.991416 17 C 6.056110 8.061189 2.302756 7.749728 7.368538 18 C 5.252271 7.373505 1.381613 6.857546 6.554330 19 C 8.217009 10.357873 6.488715 1.157267 9.068121 20 C 5.625557 7.859896 2.467325 5.383989 6.844061 21 C 6.528476 8.775532 3.729650 4.825812 7.701840 22 C 7.243633 9.488777 4.874543 3.504942 8.308134 23 C 7.164710 9.371576 5.086823 2.591442 8.136711 24 C 6.349293 8.516861 4.253990 3.506254 7.324974 25 C 5.527271 7.722151 2.875682 4.827685 6.637678 26 C 4.031310 4.377952 4.429003 11.343441 4.664799 27 C 4.406035 4.487626 5.191671 11.523259 4.790819 28 C 5.488856 5.064305 6.537642 12.839364 5.638473 29 C 6.178740 5.521612 7.207366 13.921167 6.310856 30 C 5.918389 5.428860 6.683418 13.782413 6.215432 31 C 4.911758 4.875577 5.357619 12.558058 5.440460 32 H 2.098082 2.150770 6.349075 9.607359 1.080977 33 H 3.229779 2.145388 6.157778 12.253269 3.146329 34 H 3.235883 5.018501 1.929501 8.155140 4.373622 35 H 5.091605 6.135384 3.316867 10.938079 6.148664 36 H 6.929967 8.955671 3.345055 7.701092 8.226959 37 H 6.898065 9.097844 4.065629 5.629532 8.095640 38 H 8.071080 10.295246 5.830995 3.486233 9.102893 39 H 6.606479 8.662550 4.894171 3.488737 7.462096 40 H 5.122284 7.213141 2.531138 5.640912 6.211003 41 H 4.199275 4.553899 4.943583 10.726035 4.595092 42 H 7.124694 6.246290 8.280079 14.923851 7.134934 43 H 6.711388 6.097368 7.438469 14.687995 6.981575 44 H 3.264293 3.957653 4.076516 10.949333 4.120785 45 H 2.522150 4.181758 2.755633 9.193608 3.747491 46 H 5.637461 6.960727 3.005684 9.656613 6.664929 47 H 6.639163 7.924167 3.473308 10.550683 7.744964 48 H 6.092315 6.951998 4.187289 11.338671 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976559 2.526618 1.506870 2.481707 17 C 7.237169 4.808362 4.825883 3.916767 4.665661 18 C 6.682253 4.390946 4.276525 3.673137 4.351136 19 C 10.351931 8.950609 8.926300 8.920865 9.277171 20 C 7.385803 5.362756 5.287019 4.937539 5.489079 21 C 8.364004 6.396540 6.524321 6.143589 6.775147 22 C 9.235679 7.470965 7.588840 7.340808 7.892289 23 C 9.235496 7.660076 7.623385 7.539375 7.942136 24 C 8.358906 6.822858 6.598873 6.600133 6.884964 25 C 7.391441 5.631149 5.347258 5.240381 5.574337 26 C 3.311998 2.515356 1.525467 2.537235 2.998609 27 C 3.731042 3.582970 2.536060 3.621109 3.663298 28 C 4.390880 4.718159 3.805955 4.763976 4.653399 29 C 4.696747 5.075495 4.348072 5.118546 5.093795 30 C 4.365327 4.385766 3.844213 4.417135 4.636445 31 C 3.675489 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222130 6.634953 7.636030 33 H 1.080389 2.862037 3.592703 4.875951 5.919938 34 H 4.384471 2.659772 1.930754 2.487759 3.083550 35 H 4.915120 2.739740 2.163999 1.091829 2.153636 36 H 8.160487 5.769460 5.885361 4.952579 5.662275 37 H 8.605961 6.548385 6.812606 6.305923 7.047809 38 H 10.068579 8.329349 8.548134 8.269999 8.869711 39 H 8.607440 7.279378 6.940878 7.076524 7.227941 40 H 6.849122 5.148814 4.635136 4.618616 4.803463 41 H 4.020810 3.828562 2.732591 3.865132 3.816869 42 H 5.526921 6.122381 5.430866 6.168569 6.056902 43 H 5.009396 5.062145 4.689651 5.088550 5.347403 44 H 2.724521 1.089772 2.184636 2.815754 4.227362 45 H 3.298827 1.089333 2.176866 2.736184 4.181810 46 H 6.072199 4.220915 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171720 1.091911 48 H 5.883365 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320296 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254575 5.763592 10.293901 6.770144 27 C 4.878026 7.244879 6.564947 10.538136 7.382439 28 C 6.127616 8.532008 7.913568 11.874378 8.759856 29 C 6.575958 8.988994 8.555620 12.916946 9.552387 30 C 5.869606 8.217456 7.963347 12.727858 9.094800 31 C 4.530671 6.859864 6.611976 11.483299 7.765743 32 H 6.776097 7.968579 7.066414 8.861410 7.144856 33 H 5.741009 7.650165 7.229978 11.269658 8.082854 34 H 2.448333 4.198268 3.183705 7.098948 3.787535 35 H 2.120210 4.266230 4.331741 9.798994 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820732 2.742288 2.723915 4.581859 2.158092 38 H 6.859418 5.066813 4.644552 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590883 2.147741 41 H 4.900823 7.148288 6.294729 9.783824 6.925960 42 H 7.639238 10.054334 9.631250 13.935240 10.622324 43 H 6.509880 8.772613 8.658956 13.615408 9.865339 44 H 3.390307 5.162767 5.012906 9.863231 6.125607 45 H 2.567131 3.953402 3.546068 8.109810 4.479586 46 H 2.769494 4.793365 4.199237 8.596852 5.102572 47 H 2.685397 4.465278 4.391482 9.444811 5.586435 48 H 3.436861 5.699101 5.407455 10.257627 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034601 9.074346 9.030407 7.929628 6.722193 27 C 8.706907 9.614745 9.372730 8.158676 7.075350 28 C 10.087030 10.996337 10.732074 9.497203 8.436746 29 C 10.841943 11.850216 11.712323 10.532921 9.391956 30 C 10.317994 11.425041 11.449084 10.364583 9.136119 31 C 8.964105 10.093781 10.177023 9.143588 7.884623 32 H 7.911637 8.349598 8.073678 7.316572 6.821307 33 H 9.087914 10.044829 10.102607 9.209396 8.161428 34 H 5.111326 6.001094 5.843993 4.730841 3.544397 35 H 6.797344 8.065861 8.394497 7.543131 6.170683 36 H 2.929073 4.246126 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269351 9.062945 8.689302 7.422389 6.439953 42 H 11.918755 12.916344 12.750169 11.550396 10.430810 43 H 11.041106 12.200246 12.307982 11.270262 10.009327 44 H 7.080208 8.232711 8.543697 7.774587 6.545570 45 H 5.411006 6.505203 6.800854 6.088259 4.905786 46 H 6.455757 7.444901 7.324883 6.171361 4.940080 47 H 6.781057 7.939143 8.094376 7.132309 5.818808 48 H 7.837395 8.942185 8.944718 7.837475 6.554482 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635000 5.624306 6.446027 7.207840 7.217150 33 H 3.157136 3.669703 4.074472 4.071753 3.605424 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092804 36 H 7.308937 8.320416 9.602255 10.029064 9.213594 37 H 8.333495 9.146138 10.511860 11.152736 10.504679 38 H 10.049761 10.635829 12.019119 12.842925 12.371285 39 H 8.154136 8.199414 9.485683 10.614105 10.587041 40 H 5.908106 6.144767 7.484262 8.489287 8.325890 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970130 4.035678 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649496 4.729397 5.435579 5.219404 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194765 3.928537 4.238828 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478638 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004060 4.964417 0.000000 35 H 2.826505 7.126600 4.787634 3.488938 0.000000 36 H 7.858770 8.777881 8.578490 5.238594 5.210598 37 H 9.129090 8.372552 9.263788 5.639249 6.806679 38 H 11.024701 9.101882 10.881006 7.023351 8.932360 39 H 9.441605 7.364055 9.483561 5.015676 8.082011 40 H 7.132770 6.461883 7.580641 2.761163 5.632133 41 H 3.363317 5.285651 4.228042 3.181217 4.520390 42 H 3.383823 7.987979 4.836143 6.933093 6.051105 43 H 2.132349 8.003801 4.109339 6.554703 4.561181 44 H 2.796548 5.157872 2.684941 3.642911 2.565388 45 H 4.097462 4.597673 3.787437 2.557345 3.027414 46 H 4.243296 7.408116 6.250042 2.659232 3.059987 47 H 4.430734 8.591760 6.841201 3.889456 2.515438 48 H 3.071872 7.889223 5.747740 3.759637 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708829 2.456551 0.000000 39 H 6.282355 4.951177 4.297158 0.000000 40 H 4.743923 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819882 10.106355 7.360457 5.463432 42 H 11.090378 12.235028 13.914213 11.590678 9.507941 43 H 9.719734 11.143863 13.114564 11.545665 9.241607 44 H 6.058451 7.090655 9.037112 8.289160 6.108427 45 H 4.861894 5.513434 7.321450 6.658323 4.598227 46 H 5.801128 6.886458 8.469189 6.398320 4.060824 47 H 5.352428 6.962335 8.867704 7.551739 5.161268 48 H 6.692325 8.111157 9.929696 8.105118 5.719175 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969110 4.509653 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490887 6.389658 6.052984 4.763499 4.409062 47 H 4.893820 6.872698 5.986169 4.913117 4.827654 48 H 3.557319 5.134216 4.548549 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752560142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3624 724. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000149 0.000000402 0.000000040 2 9 0.000000302 0.000000807 0.000000459 3 9 -0.000000052 0.000000594 0.000000091 4 8 -0.000000031 0.000000061 -0.000000033 5 7 0.000000444 -0.000000043 0.000000493 6 7 0.000000340 -0.000000396 0.000000187 7 7 0.000000664 -0.000000144 0.000000658 8 7 -0.000000235 -0.000000099 -0.000000117 9 7 -0.000000440 -0.000001712 -0.000000784 10 6 0.000000570 -0.000000467 0.000000497 11 6 0.000000561 -0.000000180 0.000000535 12 6 0.000000363 0.000000181 0.000000349 13 6 0.000000062 0.000000293 0.000000149 14 6 -0.000000093 0.000000440 -0.000000020 15 6 -0.000000286 0.000000622 -0.000000174 16 6 0.000000065 0.000000174 0.000000082 17 6 -0.000000150 0.000000018 -0.000000077 18 6 -0.000000097 -0.000000104 -0.000000482 19 6 -0.000000636 -0.000001269 -0.000000904 20 6 -0.000000255 -0.000000501 -0.000000304 21 6 -0.000000187 -0.000000656 -0.000000280 22 6 -0.000000113 -0.000001010 -0.000000511 23 6 -0.000000297 -0.000001147 -0.000000531 24 6 -0.000000446 -0.000000969 -0.000000452 25 6 -0.000000294 -0.000000673 -0.000000494 26 6 0.000000064 0.000000498 0.000000218 27 6 0.000000059 0.000000441 0.000000073 28 6 0.000000043 0.000000651 0.000000141 29 6 0.000000132 0.000000901 0.000000352 30 6 0.000000255 0.000000940 0.000000415 31 6 0.000000154 0.000000794 0.000000344 32 1 0.000000583 -0.000000701 0.000000435 33 1 0.000000610 0.000000245 0.000000639 34 1 -0.000000108 -0.000000094 -0.000000094 35 1 0.000000012 0.000000652 0.000000149 36 1 -0.000000141 -0.000000057 -0.000000135 37 1 -0.000000111 -0.000000570 -0.000000245 38 1 -0.000000237 -0.000001096 -0.000000481 39 1 -0.000000522 -0.000001022 -0.000000704 40 1 -0.000000395 -0.000000489 -0.000000466 41 1 -0.000000069 0.000000244 -0.000000020 42 1 0.000000167 0.000001049 0.000000391 43 1 0.000000323 0.000001149 0.000000563 44 1 0.000000387 0.000000305 0.000000458 45 1 0.000000277 -0.000000029 0.000000270 46 1 -0.000000402 0.000000444 -0.000000305 47 1 -0.000000403 0.000000732 -0.000000245 48 1 -0.000000287 0.000000794 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001712 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000071 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 36 55 DE= 3.64D-12 DEPred=-2.56D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00268 0.00311 0.00405 0.00784 Eigenvalues --- 0.00963 0.01062 0.01277 0.01505 0.01644 Eigenvalues --- 0.01810 0.01886 0.02030 0.02114 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02220 0.02229 Eigenvalues --- 0.02237 0.02241 0.02257 0.02264 0.02271 Eigenvalues --- 0.02286 0.02298 0.02312 0.02327 0.02445 Eigenvalues --- 0.02459 0.02518 0.02756 0.03279 0.04416 Eigenvalues --- 0.04776 0.04941 0.05165 0.05464 0.05525 Eigenvalues --- 0.05606 0.05998 0.06690 0.06857 0.07097 Eigenvalues --- 0.07341 0.08486 0.08553 0.09543 0.12664 Eigenvalues --- 0.15028 0.15635 0.15816 0.15966 0.15975 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16032 0.16124 0.16205 0.17291 0.17588 Eigenvalues --- 0.19018 0.19307 0.20942 0.22031 0.22114 Eigenvalues --- 0.22620 0.23016 0.23279 0.23458 0.23795 Eigenvalues --- 0.24135 0.24529 0.24805 0.24931 0.25001 Eigenvalues --- 0.25144 0.25449 0.25819 0.25984 0.26923 Eigenvalues --- 0.28398 0.29524 0.29723 0.30309 0.31450 Eigenvalues --- 0.32885 0.33605 0.34055 0.34586 0.34672 Eigenvalues --- 0.34772 0.34958 0.35023 0.35292 0.35495 Eigenvalues --- 0.35538 0.35570 0.35598 0.35607 0.35815 Eigenvalues --- 0.35849 0.35965 0.36097 0.36311 0.36471 Eigenvalues --- 0.38725 0.40366 0.40827 0.42389 0.42804 Eigenvalues --- 0.43272 0.43656 0.46052 0.46168 0.46738 Eigenvalues --- 0.46930 0.47299 0.47479 0.47768 0.48020 Eigenvalues --- 0.48525 0.48939 0.49785 0.51538 0.52192 Eigenvalues --- 0.52918 0.53357 0.54019 0.56332 0.59977 Eigenvalues --- 0.64271 0.67427 1.31386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.27789563D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29605 0.70395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 -0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 -0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 -0.00000 0.00000 0.00000 2.49234 R13 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D97 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 -0.00000 0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 -0.00000 0.00000 -0.00000 3.13812 D100 0.00407 0.00000 -0.00000 0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 -0.00000 -0.00000 -3.12619 D102 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D103 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 -0.00000 -0.00000 0.00000 0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 -0.00000 0.00000 -3.13829 D108 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 -0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.871315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977008 7.926769 6.671599 2 9 0 -1.995469 10.816293 2.821816 3 9 0 2.361788 9.384838 -0.060045 4 8 0 1.085298 8.420440 4.463555 5 7 0 1.126580 11.194114 5.091344 6 7 0 2.136243 10.915690 5.946910 7 7 0 2.712302 12.610442 4.572618 8 7 0 -0.491013 7.381822 6.489711 9 7 0 3.766934 4.254408 11.993167 10 6 0 3.059184 11.788206 5.596772 11 6 0 1.491619 12.203746 4.282786 12 6 0 -0.102516 10.427936 5.113348 13 6 0 -0.055455 9.191601 4.176693 14 6 0 -1.349966 8.337168 4.372015 15 6 0 -1.364798 7.114927 3.443281 16 6 0 -1.476351 7.878741 5.801885 17 6 0 -2.193029 7.230522 8.033386 18 6 0 -0.873613 7.014396 7.765434 19 6 0 2.984405 4.723153 11.280991 20 6 0 0.121738 6.432064 8.682926 21 6 0 -0.114310 6.373268 10.060594 22 6 0 0.817880 5.811689 10.914940 23 6 0 2.013769 5.303424 10.398943 24 6 0 2.264815 5.364309 9.025747 25 6 0 1.323503 5.925058 8.179361 26 6 0 0.066499 9.650689 2.727067 27 6 0 1.175795 9.299307 1.962190 28 6 0 1.278326 9.739982 0.654535 29 6 0 0.313165 10.529155 0.055916 30 6 0 -0.798742 10.887122 0.807612 31 6 0 -0.898470 10.445635 2.113513 32 1 0 4.014105 11.838666 6.100847 33 1 0 0.844453 12.606686 3.517242 34 1 0 0.922081 7.982241 5.321107 35 1 0 -2.207822 8.970843 4.138289 36 1 0 -2.743220 7.005212 8.934117 37 1 0 -1.027533 6.784356 10.475250 38 1 0 0.628422 5.772110 11.981177 39 1 0 3.192599 4.970529 8.627368 40 1 0 1.512936 5.967246 7.114072 41 1 0 1.952792 8.684023 2.394457 42 1 0 0.432517 10.852797 -0.970794 43 1 0 -1.588970 11.502874 0.395268 44 1 0 -0.928850 11.082239 4.836470 45 1 0 -0.243747 10.104468 6.143915 46 1 0 -0.480487 6.499500 3.616468 47 1 0 -2.253828 6.508278 3.627324 48 1 0 -1.373907 7.424026 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912595 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478338 3.878234 5.597859 2.844133 0.000000 6 N 5.966922 5.181422 6.203054 3.087248 1.352380 7 N 7.662295 5.333609 5.655877 4.496127 2.188510 8 N 2.551514 5.245229 7.419559 2.769258 4.370996 9 N 9.342702 12.664016 13.174812 9.013437 10.137364 10 C 7.245797 5.847608 6.185638 4.064758 2.084073 11 C 6.630806 4.027312 5.250106 3.809355 1.344015 12 C 4.116636 2.997534 5.824503 2.421399 1.448513 13 C 4.044729 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698695 3.805795 5.595822 2.957751 5.055971 16 C 1.735132 4.216575 7.166719 2.940512 4.274554 17 C 1.718676 6.329079 9.533680 4.990694 5.948569 18 C 2.540310 6.336587 8.793460 4.088606 5.349913 19 C 8.188291 11.553491 12.277543 7.984609 9.145304 20 C 3.985199 7.619490 9.496117 4.762896 6.048660 21 C 4.700393 8.699375 10.845642 6.079212 7.033762 22 C 6.072947 9.922683 11.644799 6.964012 7.935998 23 C 6.758912 10.192083 11.232519 6.768063 7.978593 24 C 6.291656 9.293165 9.936080 5.616476 7.124727 25 C 4.977408 7.977659 8.996440 4.482286 6.110448 26 C 5.272018 2.370511 3.620362 2.359419 3.015915 27 C 6.427143 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671488 29 C 7.833576 3.614200 2.349418 4.946731 5.143865 30 C 6.920612 2.343969 3.605362 4.795836 4.706535 31 C 5.607241 1.357382 4.059424 3.682316 3.678114 32 H 8.031461 6.921869 6.834326 4.789876 3.126075 33 H 6.815802 3.428452 5.047731 4.298624 2.133718 34 H 4.126718 4.773929 5.744287 0.976757 3.226568 35 H 2.845944 2.276813 6.219223 3.354606 4.119404 36 H 2.454163 7.241802 10.612195 6.053623 6.876711 37 H 4.424175 8.704508 11.368484 6.578853 7.285095 38 H 6.770029 10.780652 12.690445 7.983547 8.781576 39 H 7.115367 9.736193 9.779955 5.803443 7.450162 40 H 4.918853 7.365163 7.991773 3.636795 5.617904 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865251 4.503370 2.589682 5.989543 6.111280 43 H 7.355781 2.554364 4.505760 5.762298 5.433478 44 H 4.185647 2.295045 6.138837 3.358725 2.074192 45 H 3.534338 3.822508 6.767259 2.725055 2.042799 46 H 4.195657 4.643419 5.469959 2.619016 5.176613 47 H 3.435508 4.390283 6.570783 3.937690 5.960501 48 H 4.593123 3.474834 4.882230 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436816 6.424557 0.000000 9 N 9.142705 11.224976 7.628817 0.000000 10 C 1.317460 1.358414 5.728653 9.908223 0.000000 11 C 2.200894 1.318890 5.661475 11.305707 2.087221 12 C 2.438190 3.602626 3.365133 10.020828 3.475684 13 C 3.302982 4.416527 2.969018 10.004189 4.296506 14 C 4.613320 5.899418 2.476918 10.046569 5.731518 15 C 5.742059 6.935332 3.180482 10.373900 6.785918 16 C 4.721750 6.437771 1.300355 8.885932 5.991416 17 C 6.056108 8.061186 2.302756 7.749728 7.368536 18 C 5.252271 7.373505 1.381613 6.857546 6.554330 19 C 8.217015 10.357878 6.488715 1.157267 9.068127 20 C 5.625559 7.859898 2.467325 5.383989 6.844063 21 C 6.528475 8.775531 3.729650 4.825812 7.701840 22 C 7.243634 9.488778 4.874543 3.504942 8.308135 23 C 7.164714 9.371580 5.086823 2.591442 8.136716 24 C 6.349300 8.516868 4.253990 3.506254 7.324981 25 C 5.527277 7.722157 2.875682 4.827685 6.637685 26 C 4.031310 4.377953 4.429003 11.343442 4.664800 27 C 4.406035 4.487627 5.191671 11.523259 4.790820 28 C 5.488856 5.064307 6.537642 12.839364 5.638474 29 C 6.178740 5.521613 7.207366 13.921168 6.310857 30 C 5.918389 5.428861 6.683418 13.782414 6.215432 31 C 4.911758 4.875578 5.357619 12.558059 5.440461 32 H 2.098082 2.150770 6.349076 9.607367 1.080977 33 H 3.229779 2.145388 6.157779 12.253274 3.146329 34 H 3.235884 5.018503 1.929501 8.155140 4.373623 35 H 5.091605 6.135385 3.316867 10.938079 6.148664 36 H 6.929964 8.955668 3.345055 7.701091 8.226956 37 H 6.898062 9.097840 4.065629 5.629532 8.095636 38 H 8.071079 10.295245 5.830995 3.486233 9.102892 39 H 6.606488 8.662560 4.894171 3.488737 7.462107 40 H 5.122293 7.213149 2.531138 5.640912 6.211012 41 H 4.199275 4.553900 4.943583 10.726035 4.595093 42 H 7.124694 6.246291 8.280079 14.923852 7.134935 43 H 6.711388 6.097369 7.438469 14.687996 6.981576 44 H 3.264293 3.957652 4.076517 10.949337 4.120785 45 H 2.522150 4.181758 2.755634 9.193613 3.747491 46 H 5.637461 6.960727 3.005682 9.656609 6.664929 47 H 6.639163 7.924167 3.473306 10.550679 7.744964 48 H 6.092315 6.951999 4.187288 11.338669 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976559 2.526618 1.506870 2.481707 17 C 7.237167 4.808360 4.825882 3.916767 4.665661 18 C 6.682253 4.390946 4.276525 3.673136 4.351135 19 C 10.351935 8.950613 8.926301 8.920865 9.277169 20 C 7.385805 5.362758 5.287020 4.937538 5.489077 21 C 8.364003 6.396540 6.524321 6.143588 6.775147 22 C 9.235680 7.470966 7.588840 7.340808 7.892287 23 C 9.235500 7.660079 7.623386 7.539375 7.942134 24 C 8.358912 6.822862 6.598875 6.600133 6.884961 25 C 7.391447 5.631153 5.347259 5.240381 5.574335 26 C 3.311998 2.515356 1.525467 2.537235 2.998609 27 C 3.731042 3.582970 2.536060 3.621110 3.663299 28 C 4.390881 4.718159 3.805955 4.763976 4.653399 29 C 4.696748 5.075495 4.348072 5.118546 5.093795 30 C 4.365328 4.385766 3.844213 4.417135 4.636445 31 C 3.675490 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222130 6.634953 7.636031 33 H 1.080389 2.862037 3.592703 4.875951 5.919939 34 H 4.384472 2.659772 1.930754 2.487759 3.083549 35 H 4.915120 2.739740 2.163999 1.091829 2.153636 36 H 8.160484 5.769458 5.885360 4.952579 5.662276 37 H 8.605958 6.548384 6.812605 6.305923 7.047809 38 H 10.068578 8.329349 8.548133 8.269999 8.869710 39 H 8.607448 7.279383 6.940881 7.076524 7.227937 40 H 6.849129 5.148819 4.635139 4.618616 4.803460 41 H 4.020810 3.828562 2.732591 3.865133 3.816870 42 H 5.526922 6.122381 5.430866 6.168569 6.056902 43 H 5.009396 5.062146 4.689651 5.088550 5.347403 44 H 2.724521 1.089772 2.184636 2.815754 4.227362 45 H 3.298827 1.089333 2.176866 2.736184 4.181810 46 H 6.072199 4.220915 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512104 2.171720 1.091911 48 H 5.883365 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771875 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434175 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717967 1.398167 26 C 3.869715 6.254574 5.763592 10.293902 6.770144 27 C 4.878027 7.244879 6.564947 10.538136 7.382439 28 C 6.127616 8.532007 7.913568 11.874379 8.759856 29 C 6.575957 8.988994 8.555620 12.916946 9.552387 30 C 5.869606 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859864 6.611976 11.483300 7.765743 32 H 6.776097 7.968577 7.066414 8.861417 7.144858 33 H 5.741009 7.650163 7.229978 11.269662 8.082856 34 H 2.448333 4.198268 3.183704 7.098948 3.787535 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489826 1.079255 2.204844 6.597067 2.932504 37 H 4.820732 2.742288 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644553 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590883 2.147741 41 H 4.900823 7.148288 6.294729 9.783824 6.925959 42 H 7.639238 10.054334 9.631250 13.935240 10.622324 43 H 6.509880 8.772613 8.658956 13.615409 9.865339 44 H 3.390307 5.162765 5.012906 9.863235 6.125609 45 H 2.567130 3.953400 3.546068 8.109814 4.479588 46 H 2.769494 4.793366 4.199236 8.596848 5.102569 47 H 2.685397 4.465279 4.391481 9.444807 5.586433 48 H 3.436861 5.699101 5.407454 10.257624 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034600 9.074346 9.030407 7.929630 6.722195 27 C 8.706907 9.614744 9.372731 8.158678 7.075351 28 C 10.087029 10.996336 10.732074 9.497204 8.436747 29 C 10.841942 11.850216 11.712323 10.532922 9.391957 30 C 10.317994 11.425041 11.449084 10.364584 9.136120 31 C 8.964105 10.093782 10.177024 9.143590 7.884624 32 H 7.911636 8.349599 8.073684 7.316581 6.821314 33 H 9.087914 10.044830 10.102611 9.209402 8.161433 34 H 5.111325 6.001093 5.843994 4.730842 3.544398 35 H 6.797344 8.065862 8.394497 7.543131 6.170683 36 H 2.929073 4.246126 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269350 9.062944 8.689302 7.422390 6.439954 42 H 11.918755 12.916344 12.750169 11.550396 10.430810 43 H 11.041106 12.200247 12.307982 11.270263 10.009328 44 H 7.080209 8.232713 8.543700 7.774591 6.545573 45 H 5.411006 6.505204 6.800858 6.088264 4.905791 46 H 6.455755 7.444899 7.324880 6.171357 4.940076 47 H 6.781056 7.939142 8.094373 7.132305 5.818805 48 H 7.837394 8.942183 8.944716 7.837472 6.554479 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635001 5.624307 6.446028 7.207841 7.217151 33 H 3.157136 3.669704 4.074473 4.071754 3.605425 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092804 36 H 7.308936 8.320416 9.602255 10.029064 9.213594 37 H 8.333493 9.146137 10.511858 11.152735 10.504678 38 H 10.049760 10.635828 12.019118 12.842924 12.371285 39 H 8.154138 8.199416 9.485684 10.614107 10.587043 40 H 5.908109 6.144769 7.484264 8.489289 8.325892 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649497 4.729397 5.435580 5.219405 47 H 4.008631 4.724916 5.635380 5.959182 5.407617 48 H 2.672430 3.194765 3.928537 4.238828 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478639 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004061 4.964418 0.000000 35 H 2.826505 7.126600 4.787634 3.488938 0.000000 36 H 7.858769 8.777878 8.578487 5.238593 5.210598 37 H 9.129089 8.372548 9.263786 5.639248 6.806679 38 H 11.024701 9.101881 10.881006 7.023350 8.932360 39 H 9.441607 7.364068 9.483568 5.015678 8.082011 40 H 7.132772 6.461892 7.580648 2.761166 5.632133 41 H 3.363317 5.285652 4.228042 3.181217 4.520390 42 H 3.383823 7.987980 4.836144 6.933093 6.051105 43 H 2.132349 8.003802 4.109340 6.554703 4.561181 44 H 2.796548 5.157872 2.684941 3.642912 2.565388 45 H 4.097462 4.597673 3.787437 2.557346 3.027414 46 H 4.243297 7.408116 6.250042 2.659230 3.059987 47 H 4.430734 8.591760 6.841202 3.889455 2.515438 48 H 3.071872 7.889223 5.747740 3.759636 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316775 0.000000 38 H 4.708830 2.456551 0.000000 39 H 6.282355 4.951177 4.297158 0.000000 40 H 4.743922 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819880 10.106354 7.360458 5.463434 42 H 11.090378 12.235026 13.914212 11.590680 9.507942 43 H 9.719733 11.143862 13.114563 11.545667 9.241609 44 H 6.058449 7.090654 9.037112 8.289165 6.108432 45 H 4.861891 5.513432 7.321450 6.658329 4.598233 46 H 5.801129 6.886457 8.469187 6.398315 4.060820 47 H 5.352430 6.962335 8.867703 7.551734 5.161263 48 H 6.692326 8.111157 9.929695 8.105115 5.719172 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969110 4.509653 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490887 6.389659 6.052984 4.763499 4.409062 47 H 4.893820 6.872698 5.986169 4.913117 4.827654 48 H 3.557319 5.134216 4.548549 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752002319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2365 2296. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000038 0.000000334 -0.000000004 2 9 0.000000290 0.000000833 0.000000464 3 9 -0.000000051 0.000000576 0.000000070 4 8 -0.000000064 0.000000038 -0.000000035 5 7 0.000000422 -0.000000058 0.000000415 6 7 0.000000438 -0.000000388 0.000000366 7 7 0.000000641 -0.000000271 0.000000587 8 7 -0.000000165 -0.000000023 -0.000000141 9 7 -0.000000530 -0.000001615 -0.000000867 10 6 0.000000553 -0.000000484 0.000000442 11 6 0.000000572 0.000000045 0.000000551 12 6 0.000000274 0.000000118 0.000000331 13 6 0.000000081 0.000000289 0.000000115 14 6 -0.000000067 0.000000466 0.000000035 15 6 -0.000000300 0.000000614 -0.000000178 16 6 -0.000000130 0.000000278 -0.000000102 17 6 -0.000000101 -0.000000029 -0.000000134 18 6 -0.000000171 -0.000000203 -0.000000142 19 6 -0.000000254 -0.000001524 -0.000000561 20 6 -0.000000242 -0.000000501 -0.000000349 21 6 -0.000000213 -0.000000704 -0.000000381 22 6 -0.000000371 -0.000000957 -0.000000435 23 6 -0.000000419 -0.000001066 -0.000000632 24 6 -0.000000388 -0.000000883 -0.000000709 25 6 -0.000000367 -0.000000587 -0.000000458 26 6 0.000000101 0.000000493 0.000000190 27 6 -0.000000011 0.000000441 0.000000108 28 6 0.000000043 0.000000639 0.000000176 29 6 0.000000153 0.000000903 0.000000332 30 6 0.000000232 0.000000972 0.000000432 31 6 0.000000223 0.000000747 0.000000372 32 1 0.000000570 -0.000000723 0.000000422 33 1 0.000000619 0.000000232 0.000000671 34 1 -0.000000083 -0.000000072 -0.000000120 35 1 0.000000031 0.000000639 0.000000168 36 1 -0.000000130 -0.000000068 -0.000000152 37 1 -0.000000116 -0.000000618 -0.000000242 38 1 -0.000000230 -0.000001142 -0.000000453 39 1 -0.000000458 -0.000001002 -0.000000684 40 1 -0.000000361 -0.000000467 -0.000000459 41 1 -0.000000083 0.000000239 -0.000000032 42 1 0.000000168 0.000001055 0.000000381 43 1 0.000000321 0.000001168 0.000000560 44 1 0.000000411 0.000000312 0.000000475 45 1 0.000000291 -0.000000016 0.000000283 46 1 -0.000000403 0.000000442 -0.000000312 47 1 -0.000000399 0.000000735 -0.000000246 48 1 -0.000000288 0.000000794 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001615 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000030 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 36 56 DE= -2.86D-11 DEPred=-4.87D-12 R= 5.88D+00 Trust test= 5.88D+00 RLast= 7.97D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00247 0.00301 0.00388 0.00419 0.00780 Eigenvalues --- 0.00964 0.01047 0.01261 0.01518 0.01644 Eigenvalues --- 0.01812 0.01888 0.02054 0.02118 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02220 0.02229 Eigenvalues --- 0.02237 0.02242 0.02259 0.02264 0.02272 Eigenvalues --- 0.02289 0.02297 0.02314 0.02330 0.02446 Eigenvalues --- 0.02461 0.02520 0.02744 0.03283 0.04405 Eigenvalues --- 0.04769 0.04972 0.05163 0.05447 0.05529 Eigenvalues --- 0.05608 0.06002 0.06689 0.06905 0.07289 Eigenvalues --- 0.07465 0.08490 0.08570 0.09547 0.12643 Eigenvalues --- 0.15154 0.15582 0.15826 0.15968 0.15976 Eigenvalues --- 0.15991 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16031 0.16113 0.16226 0.17338 0.17616 Eigenvalues --- 0.18955 0.19281 0.20970 0.22029 0.22092 Eigenvalues --- 0.22707 0.23019 0.23263 0.23468 0.23797 Eigenvalues --- 0.24126 0.24533 0.24803 0.24926 0.25002 Eigenvalues --- 0.25154 0.25453 0.25810 0.26039 0.26858 Eigenvalues --- 0.28353 0.29533 0.29769 0.30287 0.31346 Eigenvalues --- 0.32887 0.33617 0.34097 0.34587 0.34681 Eigenvalues --- 0.34790 0.34958 0.35016 0.35257 0.35497 Eigenvalues --- 0.35536 0.35569 0.35597 0.35610 0.35806 Eigenvalues --- 0.35837 0.35971 0.36081 0.36316 0.36506 Eigenvalues --- 0.38698 0.40350 0.40583 0.42394 0.42756 Eigenvalues --- 0.43220 0.43622 0.46051 0.46153 0.46723 Eigenvalues --- 0.46886 0.47295 0.47481 0.47731 0.47931 Eigenvalues --- 0.48556 0.49090 0.49736 0.51510 0.52190 Eigenvalues --- 0.52901 0.53258 0.54000 0.56298 0.59934 Eigenvalues --- 0.64335 0.67448 1.31202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.76396463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47027429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 -0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 -0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 -0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 -0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14236 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11359 -0.00000 0.00000 -0.00000 -0.00000 3.11358 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25994 0.00000 0.00000 -0.00001 -0.00001 1.25993 D6 -0.84858 -0.00000 0.00000 -0.00001 -0.00001 -0.84858 D7 -2.94677 0.00000 0.00000 -0.00001 -0.00001 -2.94678 D8 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01442 D103 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 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 0.000019 0.000004 NO Predicted change in Energy=-5.759831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977017 7.926745 6.671590 2 9 0 -1.995465 10.816305 2.821825 3 9 0 2.361776 9.384833 -0.060052 4 8 0 1.085294 8.420430 4.463549 5 7 0 1.126591 11.194102 5.091346 6 7 0 2.136254 10.915670 5.946907 7 7 0 2.712320 12.610421 4.572618 8 7 0 -0.491015 7.381825 6.489711 9 7 0 3.766944 4.254446 11.993179 10 6 0 3.059200 11.788182 5.596768 11 6 0 1.491633 12.203734 4.282789 12 6 0 -0.102509 10.427931 5.113350 13 6 0 -0.055456 9.191598 4.176692 14 6 0 -1.349970 8.337170 4.372014 15 6 0 -1.364812 7.114934 3.443275 16 6 0 -1.476355 7.878738 5.801883 17 6 0 -2.193037 7.230499 8.033377 18 6 0 -0.873617 7.014389 7.765431 19 6 0 2.984412 4.723182 11.281000 20 6 0 0.121736 6.432065 8.682925 21 6 0 -0.114324 6.373249 10.060590 22 6 0 0.817869 5.811680 10.914939 23 6 0 2.013772 5.303443 10.398948 24 6 0 2.264831 5.364347 9.025756 25 6 0 1.323515 5.925087 8.179367 26 6 0 0.066496 9.650689 2.727067 27 6 0 1.175788 9.299303 1.962186 28 6 0 1.278319 9.739981 0.654532 29 6 0 0.313161 10.529162 0.055918 30 6 0 -0.798742 10.887133 0.807618 31 6 0 -0.898470 10.445643 2.113518 32 1 0 4.014123 11.838635 6.100841 33 1 0 0.844467 12.606680 3.517248 34 1 0 0.922079 7.982235 5.321103 35 1 0 -2.207825 8.970851 4.138294 36 1 0 -2.743230 7.005180 8.934105 37 1 0 -1.027558 6.784316 10.475242 38 1 0 0.628401 5.772086 11.981174 39 1 0 3.192626 4.970589 8.627381 40 1 0 1.512957 5.967288 7.114079 41 1 0 1.952783 8.684013 2.394450 42 1 0 0.432512 10.852806 -0.970791 43 1 0 -1.588968 11.502891 0.395278 44 1 0 -0.928841 11.082238 4.836476 45 1 0 -0.243739 10.104461 6.143917 46 1 0 -0.480503 6.499502 3.616457 47 1 0 -2.253844 6.508288 3.627319 48 1 0 -1.373923 7.424037 2.396774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912605 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649897 4.233975 4.798171 0.000000 5 N 5.478357 3.878232 5.597860 2.844133 0.000000 6 N 5.966941 5.181420 6.203054 3.087247 1.352380 7 N 7.662314 5.333607 5.655875 4.496125 2.188510 8 N 2.551514 5.245227 7.419559 2.769257 4.370988 9 N 9.342703 12.664007 13.174814 9.013434 10.137337 10 C 7.245816 5.847606 6.185636 4.064756 2.084073 11 C 6.630825 4.027310 5.250107 3.809354 1.344015 12 C 4.116654 2.997533 5.824504 2.421400 1.448513 13 C 4.044736 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994304 5.875191 2.438406 3.848747 15 C 3.698683 3.805794 5.595820 2.957752 5.055971 16 C 1.735132 4.216577 7.166718 2.940512 4.274556 17 C 1.718676 6.329085 9.533681 4.990698 5.948582 18 C 2.540310 6.336588 8.793461 4.088607 5.349913 19 C 8.188292 11.553483 12.277546 7.984607 9.145280 20 C 3.985199 7.619488 9.496118 4.762896 6.048651 21 C 4.700392 8.699377 10.845649 6.079219 7.033768 22 C 6.072946 9.922682 11.644806 6.964017 7.935995 23 C 6.758912 10.192077 11.232521 6.768061 7.978572 24 C 6.291657 9.293154 9.936076 5.616466 7.124691 25 C 4.977409 7.977650 8.996435 4.482275 6.110416 26 C 5.272022 2.370511 3.620362 2.359418 3.015915 27 C 6.427145 3.618994 2.345918 2.652814 3.658459 28 C 7.589512 4.071031 1.345600 4.035726 4.671489 29 C 7.833578 3.614200 2.349418 4.946731 5.143865 30 C 6.920617 2.343969 3.605362 4.795836 4.706534 31 C 5.607248 1.357382 4.059424 3.682316 3.678114 32 H 8.031480 6.921867 6.834324 4.789873 3.126075 33 H 6.815820 3.428450 5.047732 4.298624 2.133718 34 H 4.126723 4.773929 5.744287 0.976756 3.226562 35 H 2.845945 2.276815 6.219223 3.354606 4.119403 36 H 2.454162 7.241808 10.612195 6.053627 6.876727 37 H 4.424173 8.704515 11.368496 6.578866 7.285116 38 H 6.770028 10.780653 12.690455 7.983556 8.781582 39 H 7.115369 9.736178 9.779947 5.803426 7.450112 40 H 4.918855 7.365150 7.991762 3.636773 5.617857 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865253 4.503370 2.589682 5.989543 6.111279 43 H 7.355787 2.554364 4.505760 5.762298 5.433476 44 H 4.185667 2.295044 6.138837 3.358725 2.074192 45 H 3.534359 3.822507 6.767259 2.725055 2.042799 46 H 4.195646 4.643418 5.469954 2.619017 5.176613 47 H 3.435489 4.390284 6.570781 3.937691 5.960501 48 H 4.593112 3.474832 4.882229 3.363348 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436806 6.424549 0.000000 9 N 9.142672 11.224940 7.628818 0.000000 10 C 1.317460 1.358414 5.728644 9.908186 0.000000 11 C 2.200894 1.318890 5.661467 11.305677 2.087221 12 C 2.438190 3.602626 3.365125 10.020809 3.475684 13 C 3.302982 4.416525 2.969015 10.004183 4.296505 14 C 4.613319 5.899417 2.476919 10.046571 5.731517 15 C 5.742059 6.935330 3.180491 10.373917 6.785916 16 C 4.721752 6.437773 1.300355 8.885933 5.991417 17 C 6.056122 8.061200 2.302755 7.749728 7.368550 18 C 5.252271 7.373505 1.381613 6.857546 6.554330 19 C 8.216985 10.357847 6.488716 1.157267 9.068093 20 C 5.625549 7.859888 2.467326 5.383989 6.844052 21 C 6.528482 8.775538 3.729652 4.825812 7.701848 22 C 7.243632 9.488776 4.874544 3.504942 8.308134 23 C 7.164689 9.371555 5.086823 2.591442 8.136688 24 C 6.349255 8.516824 4.253990 3.506255 7.324932 25 C 5.527237 7.722119 2.875681 4.827685 6.637643 26 C 4.031309 4.377951 4.429002 11.343438 4.664798 27 C 4.406034 4.487626 5.191670 11.523258 4.790818 28 C 5.488856 5.064305 6.537642 12.839364 5.638472 29 C 6.178739 5.521610 7.207365 13.921166 6.310855 30 C 5.918388 5.428858 6.683417 13.782409 6.215430 31 C 4.911756 4.875576 5.357618 12.558053 5.440459 32 H 2.098082 2.150770 6.349066 9.607323 1.080977 33 H 3.229779 2.145388 6.157772 12.253248 3.146329 34 H 3.235877 5.018496 1.929500 8.155137 4.373615 35 H 5.091604 6.135383 3.316866 10.938078 6.148662 36 H 6.929982 8.955687 3.345055 7.701093 8.226975 37 H 6.898088 9.097866 4.065631 5.629531 8.095664 38 H 8.071088 10.295254 5.830996 3.486234 9.102902 39 H 6.606426 8.662496 4.894170 3.488738 7.462037 40 H 5.122234 7.213094 2.531137 5.640912 6.210950 41 H 4.199275 4.553899 4.943583 10.726036 4.595092 42 H 7.124693 6.246288 8.280079 14.923850 7.134932 43 H 6.711386 6.097366 7.438468 14.687990 6.981573 44 H 3.264294 3.957653 4.076511 10.949317 4.120785 45 H 2.522151 4.181758 2.755625 9.193591 3.747492 46 H 5.637460 6.960725 3.005694 9.656632 6.664928 47 H 6.639162 7.924166 3.473315 10.550701 7.744963 48 H 6.092315 6.951997 4.187296 11.338686 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895757 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976561 2.526618 1.506870 2.481707 17 C 7.237180 4.808371 4.825887 3.916766 4.665656 18 C 6.682253 4.390946 4.276526 3.673137 4.351139 19 C 10.351909 8.950595 8.926295 8.920867 9.277185 20 C 7.385796 5.362751 5.287018 4.937540 5.489086 21 C 8.364009 6.396544 6.524325 6.143591 6.775151 22 C 9.235677 7.470964 7.588842 7.340810 7.892296 23 C 9.235478 7.660064 7.623381 7.539377 7.942148 24 C 8.358875 6.822837 6.598864 6.600134 6.884980 25 C 7.391414 5.631129 5.347248 5.240382 5.574352 26 C 3.311997 2.515356 1.525467 2.537235 2.998608 27 C 3.731042 3.582971 2.536060 3.621109 3.663297 28 C 4.390881 4.718159 3.805955 4.763975 4.653397 29 C 4.696747 5.075495 4.348072 5.118546 5.093793 30 C 4.365326 4.385765 3.844213 4.417135 4.636444 31 C 3.675488 3.103685 2.557340 3.122550 3.616539 32 H 3.130745 4.462273 5.222129 6.634952 7.636029 33 H 1.080389 2.862036 3.592703 4.875951 5.919938 34 H 4.384466 2.659769 1.930754 2.487761 3.083556 35 H 4.915120 2.739739 2.163999 1.091829 2.153637 36 H 8.160501 5.769471 5.885366 4.952579 5.662269 37 H 8.605980 6.548399 6.812616 6.305926 7.047809 38 H 10.068585 8.329353 8.548138 8.270001 8.869716 39 H 8.607395 7.279348 6.940864 7.076525 7.227960 40 H 6.849082 5.148785 4.635120 4.618616 4.803483 41 H 4.020811 3.828563 2.732591 3.865131 3.816868 42 H 5.526921 6.122381 5.430866 6.168568 6.056900 43 H 5.009394 5.062145 4.689651 5.088550 5.347402 44 H 2.724521 1.089772 2.184637 2.815754 4.227361 45 H 3.298827 1.089333 2.176866 2.736184 4.181811 46 H 6.072197 4.220915 2.782428 2.168840 1.091215 47 H 6.848091 4.711702 3.512103 2.171721 1.091911 48 H 5.883364 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160343 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254578 5.763593 10.293898 6.770144 27 C 4.878026 7.244880 6.564948 10.538136 7.382439 28 C 6.127616 8.532009 7.913569 11.874379 8.759857 29 C 6.575958 8.988996 8.555621 12.916945 9.552387 30 C 5.869607 8.217459 7.963348 12.727855 9.094799 31 C 4.530672 6.859868 6.611977 11.483295 7.765741 32 H 6.776098 7.968591 7.066414 8.861379 7.144847 33 H 5.741011 7.650175 7.229978 11.269639 8.082848 34 H 2.448335 4.198271 3.183706 7.098945 3.787535 35 H 2.120210 4.266230 4.331741 9.798993 5.703154 36 H 3.489827 1.079255 2.204844 6.597069 2.932504 37 H 4.820733 2.742285 2.723915 4.581859 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783052 4.021841 2.686339 4.590883 2.147741 41 H 4.900822 7.148289 6.294730 9.783825 6.925961 42 H 7.639239 10.054335 9.631251 13.935239 10.622324 43 H 6.509881 8.772617 8.658957 13.615404 9.865338 44 H 3.390310 5.162777 5.012906 9.863217 6.125602 45 H 2.567133 3.953414 3.546068 8.109794 4.479579 46 H 2.769494 4.793362 4.199242 8.596870 5.102582 47 H 2.685396 4.465270 4.391484 9.444827 5.586443 48 H 3.436861 5.699097 5.407458 10.257641 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034605 9.074349 9.030404 7.929621 6.722186 27 C 8.706913 9.614749 9.372730 8.158671 7.075344 28 C 10.087035 10.996342 10.732074 9.497198 8.436741 29 C 10.841947 11.850219 11.712322 10.532916 9.391951 30 C 10.317998 11.425043 11.449081 10.364576 9.136113 31 C 8.964108 10.093783 10.177020 9.143581 7.884616 32 H 7.911645 8.349597 8.073653 7.316526 6.821268 33 H 9.087919 10.044828 10.102591 9.209369 8.161405 34 H 5.111331 6.001098 5.843992 4.730832 3.544388 35 H 6.797343 8.065861 8.394496 7.543129 6.170682 36 H 2.929070 4.246124 5.260299 5.270807 4.274885 37 H 1.083932 2.131891 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269358 9.062951 8.689303 7.422384 6.439947 42 H 11.918760 12.916348 12.750168 11.550391 10.430805 43 H 11.041108 12.200247 12.307978 11.270255 10.009321 44 H 7.080211 8.232709 8.543685 7.774567 6.545551 45 H 5.411009 6.505201 6.800841 6.088235 4.905763 46 H 6.455764 7.444912 7.324900 6.171381 4.940099 47 H 6.781059 7.939149 8.094391 7.132331 5.818828 48 H 7.837400 8.942192 8.944731 7.837491 6.554495 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634999 5.624305 6.446026 7.207838 7.217148 33 H 3.157136 3.669704 4.074473 4.071753 3.605423 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761572 4.036355 4.988122 5.044749 4.092805 36 H 7.308940 8.320418 9.602256 10.029066 9.213598 37 H 8.333503 9.146148 10.511869 11.152745 10.504686 38 H 10.049766 10.635836 12.019127 12.842931 12.371289 39 H 8.154124 8.199404 9.485674 10.614096 10.587031 40 H 5.908094 6.144755 7.484252 8.489278 8.325880 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421871 46 H 3.319669 3.649493 4.729393 5.435576 5.219402 47 H 4.008630 4.724914 5.635378 5.959181 5.407617 48 H 2.672430 3.194764 3.928536 4.238827 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478637 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004053 4.964414 0.000000 35 H 2.826507 7.126598 4.787634 3.488939 0.000000 36 H 7.858774 8.777898 8.578503 5.238598 5.210597 37 H 9.129097 8.372579 9.263805 5.639260 6.806679 38 H 11.024704 9.101892 10.881011 7.023358 8.932359 39 H 9.441594 7.363988 9.483522 5.015663 8.082009 40 H 7.132759 6.461826 7.580607 2.761144 5.632132 41 H 3.363317 5.285650 4.228043 3.181217 4.520390 42 H 3.383823 7.987977 4.836143 6.933093 6.051106 43 H 2.132349 8.003799 4.109338 6.554703 4.561182 44 H 2.796547 5.157872 2.684940 3.642909 2.565388 45 H 4.097462 4.597674 3.787437 2.557342 3.027412 46 H 4.243295 7.408114 6.250041 2.659238 3.059987 47 H 4.430733 8.591758 6.841201 3.889461 2.515438 48 H 3.071871 7.889222 5.747739 3.759642 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316768 0.000000 38 H 4.708827 2.456551 0.000000 39 H 6.282358 4.951177 4.297159 0.000000 40 H 4.743927 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819892 10.106364 7.360447 5.463419 42 H 11.090380 12.235036 13.914219 11.590670 9.507932 43 H 9.719738 11.143869 13.114566 11.545655 9.241598 44 H 6.058463 7.090668 9.037114 8.289132 6.108402 45 H 4.861908 5.513449 7.321453 6.658292 4.598195 46 H 5.801123 6.886460 8.469197 6.398345 4.060849 47 H 5.352418 6.962329 8.867707 7.551766 5.161295 48 H 6.692320 8.111157 9.929702 8.105138 5.719193 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969110 4.509652 0.000000 45 H 4.571749 7.185848 6.067298 1.770541 0.000000 46 H 3.490884 6.389655 6.052982 4.763499 4.409063 47 H 4.893818 6.872697 5.986169 4.913117 4.827654 48 H 3.557319 5.134214 4.548547 4.419579 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724439 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754203196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000008 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1446 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1156. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000167 0.000000357 -0.000000002 2 9 0.000000265 0.000000815 0.000000451 3 9 -0.000000058 0.000000604 0.000000080 4 8 -0.000000095 0.000000057 -0.000000031 5 7 0.000000375 -0.000000026 0.000000315 6 7 0.000000576 -0.000000392 0.000000438 7 7 0.000000485 -0.000000264 0.000000593 8 7 -0.000000011 -0.000000158 -0.000000202 9 7 -0.000000461 -0.000001713 -0.000000801 10 6 0.000000516 -0.000000513 0.000000503 11 6 0.000000757 0.000000130 0.000000493 12 6 0.000000167 -0.000000007 0.000000326 13 6 0.000000202 0.000000343 0.000000090 14 6 -0.000000089 0.000000327 0.000000112 15 6 -0.000000257 0.000000646 -0.000000174 16 6 -0.000000477 0.000000429 -0.000000208 17 6 -0.000000163 0.000000081 -0.000000137 18 6 -0.000000249 -0.000000235 -0.000000027 19 6 -0.000000563 -0.000001294 -0.000000854 20 6 -0.000000208 -0.000000487 -0.000000336 21 6 -0.000000167 -0.000000646 -0.000000340 22 6 -0.000000110 -0.000001013 -0.000000503 23 6 -0.000000399 -0.000001109 -0.000000550 24 6 -0.000000441 -0.000000958 -0.000000513 25 6 -0.000000298 -0.000000684 -0.000000433 26 6 0.000000096 0.000000507 0.000000194 27 6 -0.000000018 0.000000478 0.000000105 28 6 0.000000080 0.000000596 0.000000218 29 6 0.000000138 0.000000917 0.000000309 30 6 0.000000213 0.000000962 0.000000406 31 6 0.000000259 0.000000711 0.000000431 32 1 0.000000555 -0.000000700 0.000000423 33 1 0.000000619 0.000000195 0.000000679 34 1 -0.000000082 -0.000000066 -0.000000131 35 1 0.000000025 0.000000619 0.000000156 36 1 -0.000000109 -0.000000065 -0.000000143 37 1 -0.000000118 -0.000000557 -0.000000237 38 1 -0.000000225 -0.000001099 -0.000000486 39 1 -0.000000518 -0.000001045 -0.000000695 40 1 -0.000000389 -0.000000499 -0.000000501 41 1 -0.000000077 0.000000265 -0.000000031 42 1 0.000000162 0.000001052 0.000000378 43 1 0.000000308 0.000001154 0.000000545 44 1 0.000000413 0.000000325 0.000000465 45 1 0.000000309 0.000000001 0.000000306 46 1 -0.000000418 0.000000444 -0.000000319 47 1 -0.000000402 0.000000730 -0.000000249 48 1 -0.000000285 0.000000786 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001713 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000089 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 36 57 DE= 4.27D-11 DEPred=-5.76D-12 R=-7.42D+00 Trust test=-7.42D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00272 0.00317 0.00400 0.00783 Eigenvalues --- 0.00959 0.01055 0.01290 0.01505 0.01648 Eigenvalues --- 0.01811 0.01888 0.02038 0.02116 0.02124 Eigenvalues --- 0.02176 0.02186 0.02214 0.02220 0.02229 Eigenvalues --- 0.02237 0.02241 0.02257 0.02264 0.02271 Eigenvalues --- 0.02286 0.02298 0.02312 0.02330 0.02449 Eigenvalues --- 0.02456 0.02519 0.02761 0.03281 0.04414 Eigenvalues --- 0.04788 0.04962 0.05166 0.05466 0.05524 Eigenvalues --- 0.05607 0.06002 0.06692 0.06890 0.07234 Eigenvalues --- 0.07345 0.08489 0.08554 0.09539 0.12660 Eigenvalues --- 0.15091 0.15666 0.15819 0.15968 0.15975 Eigenvalues --- 0.15991 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16032 0.16122 0.16218 0.17287 0.17618 Eigenvalues --- 0.19044 0.19325 0.20930 0.22031 0.22140 Eigenvalues --- 0.22626 0.23014 0.23301 0.23480 0.23816 Eigenvalues --- 0.24137 0.24518 0.24788 0.24928 0.25001 Eigenvalues --- 0.25145 0.25472 0.25819 0.26024 0.26904 Eigenvalues --- 0.28423 0.29528 0.29723 0.30332 0.31384 Eigenvalues --- 0.32892 0.33581 0.34058 0.34586 0.34676 Eigenvalues --- 0.34774 0.34960 0.35026 0.35309 0.35497 Eigenvalues --- 0.35539 0.35569 0.35599 0.35611 0.35803 Eigenvalues --- 0.35848 0.35969 0.36093 0.36314 0.36498 Eigenvalues --- 0.38761 0.40364 0.40654 0.42377 0.42796 Eigenvalues --- 0.43280 0.43725 0.46042 0.46176 0.46756 Eigenvalues --- 0.46956 0.47311 0.47485 0.47791 0.48103 Eigenvalues --- 0.48534 0.48989 0.49888 0.51606 0.52197 Eigenvalues --- 0.52916 0.53408 0.54126 0.56333 0.60008 Eigenvalues --- 0.64411 0.67407 1.31405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.13334664D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20909 0.79091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 -0.00000 0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 0.00000 -0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 -0.00000 0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 -0.00000 0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 0.00000 2.06341 R28 2.06213 -0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 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R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11179 0.00000 -0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 0.00000 1.79111 A7 1.78787 0.00000 -0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 -0.00000 0.00000 -0.00000 1.96081 A9 2.00683 0.00000 -0.00000 0.00000 -0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 0.00000 -0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -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 0.000015 0.000004 NO Predicted change in Energy=-2.993881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977011 7.926762 6.671596 2 9 0 -1.995468 10.816296 2.821819 3 9 0 2.361784 9.384838 -0.060047 4 8 0 1.085297 8.420437 4.463553 5 7 0 1.126583 11.194110 5.091345 6 7 0 2.136246 10.915684 5.946910 7 7 0 2.712307 12.610435 4.572618 8 7 0 -0.491014 7.381822 6.489710 9 7 0 3.766937 4.254420 11.993171 10 6 0 3.059188 11.788199 5.596772 11 6 0 1.491623 12.203742 4.282787 12 6 0 -0.102514 10.427934 5.113349 13 6 0 -0.055456 9.191600 4.176692 14 6 0 -1.349967 8.337168 4.372014 15 6 0 -1.364801 7.114928 3.443279 16 6 0 -1.476352 7.878740 5.801884 17 6 0 -2.193031 7.230516 8.033383 18 6 0 -0.873614 7.014394 7.765433 19 6 0 2.984407 4.723162 11.280994 20 6 0 0.121737 6.432064 8.682925 21 6 0 -0.114314 6.373264 10.060593 22 6 0 0.817878 5.811689 10.914940 23 6 0 2.013770 5.303429 10.398944 24 6 0 2.264819 5.364318 9.025750 25 6 0 1.323505 5.925064 8.179362 26 6 0 0.066498 9.650689 2.727067 27 6 0 1.175793 9.299307 1.962189 28 6 0 1.278324 9.739983 0.654534 29 6 0 0.313163 10.529158 0.055917 30 6 0 -0.798742 10.887126 0.807614 31 6 0 -0.898470 10.445638 2.113515 32 1 0 4.014109 11.838657 6.100846 33 1 0 0.844458 12.606683 3.517244 34 1 0 0.922080 7.982239 5.321105 35 1 0 -2.207823 8.970844 4.138289 36 1 0 -2.743223 7.005204 8.934114 37 1 0 -1.027539 6.784349 10.475248 38 1 0 0.628417 5.772107 11.981176 39 1 0 3.192605 4.970543 8.627372 40 1 0 1.512940 5.967254 7.114073 41 1 0 1.952789 8.684021 2.394455 42 1 0 0.432515 10.852801 -0.970793 43 1 0 -1.588970 11.502880 0.395271 44 1 0 -0.928848 11.082238 4.836472 45 1 0 -0.243745 10.104465 6.143916 46 1 0 -0.480490 6.499500 3.616465 47 1 0 -2.253832 6.508280 3.627321 48 1 0 -1.373910 7.424029 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912597 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649894 4.233975 4.798171 0.000000 5 N 5.478342 3.878233 5.597859 2.844133 0.000000 6 N 5.966927 5.181421 6.203055 3.087248 1.352380 7 N 7.662299 5.333608 5.655876 4.496125 2.188510 8 N 2.551514 5.245229 7.419559 2.769258 4.370994 9 N 9.342702 12.664013 13.174813 9.013436 10.137355 10 C 7.245801 5.847607 6.185637 4.064758 2.084073 11 C 6.630811 4.027311 5.250106 3.809354 1.344015 12 C 4.116640 2.997534 5.824503 2.421399 1.448513 13 C 4.044730 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994304 5.875192 2.438406 3.848747 15 C 3.698693 3.805795 5.595821 2.957751 5.055971 16 C 1.735132 4.216575 7.166719 2.940512 4.274555 17 C 1.718676 6.329080 9.533681 4.990695 5.948572 18 C 2.540310 6.336587 8.793460 4.088606 5.349912 19 C 8.188291 11.553488 12.277545 7.984608 9.145296 20 C 3.985199 7.619489 9.496118 4.762896 6.048657 21 C 4.700393 8.699375 10.845644 6.079214 7.033762 22 C 6.072947 9.922682 11.644800 6.964013 7.935995 23 C 6.758912 10.192081 11.232520 6.768062 7.978586 24 C 6.291656 9.293162 9.936080 5.616473 7.124717 25 C 4.977408 7.977656 8.996440 4.482284 6.110440 26 C 5.272019 2.370511 3.620362 2.359419 3.015915 27 C 6.427143 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671488 29 C 7.833576 3.614200 2.349418 4.946731 5.143865 30 C 6.920613 2.343969 3.605362 4.795836 4.706534 31 C 5.607242 1.357382 4.059424 3.682316 3.678114 32 H 8.031465 6.921868 6.834326 4.789875 3.126075 33 H 6.815806 3.428451 5.047730 4.298623 2.133718 34 H 4.126720 4.773929 5.744287 0.976756 3.226566 35 H 2.845944 2.276814 6.219223 3.354606 4.119404 36 H 2.454163 7.241803 10.612195 6.053624 6.876715 37 H 4.424174 8.704508 11.368487 6.578855 7.285098 38 H 6.770029 10.780651 12.690447 7.983549 8.781575 39 H 7.115368 9.736189 9.779955 5.803439 7.450149 40 H 4.918853 7.365160 7.991772 3.636790 5.617894 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865251 4.503370 2.589682 5.989543 6.111279 43 H 7.355782 2.554364 4.505760 5.762298 5.433477 44 H 4.185651 2.295044 6.138837 3.358725 2.074192 45 H 3.534343 3.822507 6.767259 2.725055 2.042799 46 H 4.195655 4.643420 5.469958 2.619016 5.176613 47 H 3.435504 4.390284 6.570783 3.937690 5.960501 48 H 4.593120 3.474834 4.882230 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436813 6.424555 0.000000 9 N 9.142694 11.224964 7.628818 0.000000 10 C 1.317460 1.358414 5.728650 9.908211 0.000000 11 C 2.200894 1.318890 5.661473 11.305697 2.087221 12 C 2.438190 3.602626 3.365131 10.020822 3.475684 13 C 3.302982 4.416526 2.969017 10.004187 4.296505 14 C 4.613320 5.899417 2.476918 10.046569 5.731518 15 C 5.742059 6.935331 3.180485 10.373904 6.785917 16 C 4.721750 6.437771 1.300355 8.885933 5.991416 17 C 6.056111 8.061189 2.302756 7.749728 7.368539 18 C 5.252271 7.373505 1.381613 6.857546 6.554330 19 C 8.217005 10.357868 6.488715 1.157267 9.068116 20 C 5.625555 7.859895 2.467326 5.383989 6.844059 21 C 6.528475 8.775531 3.729650 4.825812 7.701839 22 C 7.243631 9.488775 4.874543 3.504942 8.308132 23 C 7.164706 9.371572 5.086823 2.591442 8.136707 24 C 6.349288 8.516856 4.253990 3.506254 7.324968 25 C 5.527267 7.722147 2.875682 4.827685 6.637674 26 C 4.031310 4.377952 4.429003 11.343441 4.664799 27 C 4.406035 4.487626 5.191671 11.523259 4.790819 28 C 5.488856 5.064305 6.537642 12.839364 5.638473 29 C 6.178740 5.521611 7.207366 13.921167 6.310856 30 C 5.918389 5.428860 6.683418 13.782412 6.215431 31 C 4.911757 4.875577 5.357619 12.558057 5.440460 32 H 2.098082 2.150770 6.349073 9.607353 1.080977 33 H 3.229779 2.145388 6.157777 12.253265 3.146329 34 H 3.235882 5.018500 1.929501 8.155139 4.373621 35 H 5.091605 6.135384 3.316867 10.938079 6.148664 36 H 6.929968 8.955672 3.345055 7.701092 8.226960 37 H 6.898066 9.097844 4.065629 5.629532 8.095640 38 H 8.071078 10.295244 5.830995 3.486234 9.102891 39 H 6.606473 8.662544 4.894171 3.488738 7.462089 40 H 5.122279 7.213136 2.531138 5.640913 6.210997 41 H 4.199275 4.553899 4.943583 10.726036 4.595092 42 H 7.124694 6.246290 8.280079 14.923851 7.134934 43 H 6.711387 6.097367 7.438469 14.687994 6.981575 44 H 3.264293 3.957653 4.076515 10.949330 4.120785 45 H 2.522150 4.181758 2.755632 9.193605 3.747491 46 H 5.637461 6.960726 3.005685 9.656616 6.664929 47 H 6.639163 7.924167 3.473308 10.550686 7.744963 48 H 6.092315 6.951997 4.187290 11.338673 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895757 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976559 2.526618 1.506870 2.481707 17 C 7.237170 4.808362 4.825883 3.916767 4.665660 18 C 6.682253 4.390945 4.276525 3.673137 4.351136 19 C 10.351927 8.950607 8.926299 8.920866 9.277173 20 C 7.385802 5.362755 5.287019 4.937539 5.489080 21 C 8.364003 6.396539 6.524321 6.143589 6.775148 22 C 9.235677 7.470964 7.588840 7.340808 7.892290 23 C 9.235493 7.660073 7.623384 7.539375 7.942138 24 C 8.358902 6.822855 6.598872 6.600134 6.884966 25 C 7.391438 5.631146 5.347257 5.240381 5.574339 26 C 3.311998 2.515356 1.525467 2.537235 2.998609 27 C 3.731041 3.582970 2.536060 3.621109 3.663298 28 C 4.390880 4.718159 3.805955 4.763976 4.653399 29 C 4.696747 5.075495 4.348072 5.118546 5.093795 30 C 4.365327 4.385766 3.844213 4.417135 4.636445 31 C 3.675489 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222130 6.634953 7.636030 33 H 1.080389 2.862037 3.592702 4.875950 5.919938 34 H 4.384470 2.659771 1.930754 2.487759 3.083551 35 H 4.915120 2.739740 2.163999 1.091829 2.153636 36 H 8.160487 5.769460 5.885361 4.952579 5.662275 37 H 8.605961 6.548385 6.812607 6.305923 7.047810 38 H 10.068577 8.329348 8.548133 8.269999 8.869712 39 H 8.607435 7.279374 6.940877 7.076524 7.227943 40 H 6.849118 5.148811 4.635135 4.618616 4.803465 41 H 4.020810 3.828562 2.732591 3.865132 3.816869 42 H 5.526921 6.122381 5.430866 6.168569 6.056902 43 H 5.009395 5.062145 4.689651 5.088550 5.347403 44 H 2.724522 1.089772 2.184636 2.815754 4.227362 45 H 3.298827 1.089333 2.176866 2.736184 4.181810 46 H 6.072198 4.220915 2.782429 2.168840 1.091215 47 H 6.848091 4.711702 3.512103 2.171720 1.091911 48 H 5.883364 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402500 3.771874 2.452088 2.418959 23 C 6.320296 5.196799 4.266118 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254575 5.763592 10.293901 6.770144 27 C 4.878026 7.244879 6.564947 10.538136 7.382439 28 C 6.127616 8.532008 7.913568 11.874379 8.759857 29 C 6.575957 8.988994 8.555620 12.916946 9.552387 30 C 5.869606 8.217456 7.963347 12.727858 9.094800 31 C 4.530671 6.859864 6.611976 11.483299 7.765742 32 H 6.776097 7.968580 7.066414 8.861405 7.144854 33 H 5.741009 7.650165 7.229978 11.269655 8.082853 34 H 2.448334 4.198269 3.183705 7.098947 3.787536 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820732 2.742287 2.723915 4.581859 2.158092 38 H 6.859417 5.066813 4.644552 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590884 2.147741 41 H 4.900823 7.148288 6.294729 9.783825 6.925960 42 H 7.639238 10.054334 9.631250 13.935240 10.622324 43 H 6.509880 8.772613 8.658956 13.615408 9.865339 44 H 3.390307 5.162767 5.012905 9.863229 6.125606 45 H 2.567131 3.953403 3.546068 8.109807 4.479585 46 H 2.769494 4.793365 4.199238 8.596854 5.102573 47 H 2.685397 4.465277 4.391482 9.444813 5.586436 48 H 3.436861 5.699101 5.407455 10.257629 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034601 9.074346 9.030406 7.929628 6.722193 27 C 8.706908 9.614745 9.372731 8.158676 7.075350 28 C 10.087030 10.996337 10.732074 9.497203 8.436746 29 C 10.841943 11.850216 11.712323 10.532921 9.391956 30 C 10.317994 11.425041 11.449083 10.364582 9.136119 31 C 8.964105 10.093781 10.177023 9.143588 7.884622 32 H 7.911636 8.349595 8.073674 7.316566 6.821302 33 H 9.087913 10.044828 10.102604 9.209393 8.161426 34 H 5.111326 6.001094 5.843993 4.730840 3.544396 35 H 6.797344 8.065861 8.394497 7.543131 6.170683 36 H 2.929072 4.246126 5.260298 5.270805 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269352 9.062945 8.689302 7.422389 6.439953 42 H 11.918756 12.916344 12.750169 11.550396 10.430810 43 H 11.041105 12.200246 12.307981 11.270261 10.009326 44 H 7.080207 8.232710 8.543695 7.774584 6.545567 45 H 5.411005 6.505201 6.800852 6.088255 4.905783 46 H 6.455758 7.444903 7.324886 6.171363 4.940082 47 H 6.781058 7.939144 8.094378 7.132312 5.818811 48 H 7.837396 8.942186 8.944720 7.837477 6.554483 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635000 5.624306 6.446027 7.207840 7.217150 33 H 3.157135 3.669702 4.074471 4.071752 3.605423 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988121 5.044747 4.092804 36 H 7.308937 8.320416 9.602255 10.029064 9.213594 37 H 8.333495 9.146139 10.511860 11.152736 10.504678 38 H 10.049761 10.635829 12.019120 12.842925 12.371285 39 H 8.154135 8.199414 9.485683 10.614105 10.587040 40 H 5.908106 6.144766 7.484262 8.489287 8.325890 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649496 4.729397 5.435580 5.219405 47 H 4.008631 4.724915 5.635379 5.959182 5.407618 48 H 2.672430 3.194764 3.928537 4.238828 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478638 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004059 4.964416 0.000000 35 H 2.826505 7.126600 4.787634 3.488938 0.000000 36 H 7.858770 8.777882 8.578491 5.238595 5.210598 37 H 9.129089 8.372553 9.263788 5.639250 6.806679 38 H 11.024700 9.101880 10.881004 7.023352 8.932360 39 H 9.441605 7.364047 9.483557 5.015675 8.082011 40 H 7.132770 6.461877 7.580638 2.761161 5.632133 41 H 3.363317 5.285651 4.228041 3.181217 4.520389 42 H 3.383823 7.987979 4.836142 6.933093 6.051105 43 H 2.132349 8.003801 4.109338 6.554703 4.561181 44 H 2.796547 5.157872 2.684941 3.642911 2.565389 45 H 4.097462 4.597673 3.787437 2.557345 3.027414 46 H 4.243297 7.408115 6.250041 2.659232 3.059987 47 H 4.430734 8.591759 6.841201 3.889457 2.515438 48 H 3.071872 7.889222 5.747739 3.759637 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708829 2.456551 0.000000 39 H 6.282355 4.951177 4.297159 0.000000 40 H 4.743923 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819883 10.106356 7.360456 5.463432 42 H 11.090378 12.235028 13.914213 11.590678 9.507941 43 H 9.719734 11.143863 13.114563 11.545665 9.241607 44 H 6.058451 7.090655 9.037110 8.289157 6.108425 45 H 4.861895 5.513433 7.321448 6.658319 4.598224 46 H 5.801128 6.886458 8.469190 6.398323 4.060827 47 H 5.352428 6.962335 8.867705 7.551742 5.161271 48 H 6.692325 8.111157 9.929697 8.105121 5.719177 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969110 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490886 6.389659 6.052985 4.763499 4.409062 47 H 4.893819 6.872698 5.986169 4.913117 4.827654 48 H 3.557318 5.134216 4.548549 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753135468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000005 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1282 221. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000084 0.000000341 0.000000021 2 9 0.000000297 0.000000823 0.000000459 3 9 -0.000000047 0.000000581 0.000000074 4 8 -0.000000045 0.000000041 -0.000000051 5 7 0.000000433 -0.000000083 0.000000442 6 7 0.000000378 -0.000000360 0.000000285 7 7 0.000000681 -0.000000226 0.000000609 8 7 -0.000000134 -0.000000023 -0.000000137 9 7 -0.000000480 -0.000001657 -0.000000821 10 6 0.000000549 -0.000000483 0.000000451 11 6 0.000000565 -0.000000044 0.000000601 12 6 0.000000331 0.000000142 0.000000337 13 6 0.000000068 0.000000291 0.000000128 14 6 -0.000000065 0.000000451 0.000000024 15 6 -0.000000302 0.000000624 -0.000000173 16 6 -0.000000079 0.000000225 0.000000004 17 6 -0.000000144 -0.000000004 -0.000000126 18 6 -0.000000156 -0.000000169 -0.000000287 19 6 -0.000000471 -0.000001387 -0.000000758 20 6 -0.000000238 -0.000000501 -0.000000333 21 6 -0.000000202 -0.000000693 -0.000000341 22 6 -0.000000244 -0.000001001 -0.000000476 23 6 -0.000000354 -0.000001106 -0.000000588 24 6 -0.000000400 -0.000000907 -0.000000564 25 6 -0.000000332 -0.000000616 -0.000000465 26 6 0.000000091 0.000000500 0.000000201 27 6 0.000000019 0.000000437 0.000000089 28 6 0.000000036 0.000000637 0.000000172 29 6 0.000000147 0.000000903 0.000000332 30 6 0.000000239 0.000000961 0.000000430 31 6 0.000000187 0.000000770 0.000000366 32 1 0.000000578 -0.000000715 0.000000422 33 1 0.000000601 0.000000249 0.000000647 34 1 -0.000000106 -0.000000079 -0.000000099 35 1 0.000000023 0.000000646 0.000000154 36 1 -0.000000139 -0.000000072 -0.000000148 37 1 -0.000000125 -0.000000621 -0.000000243 38 1 -0.000000241 -0.000001145 -0.000000470 39 1 -0.000000482 -0.000000987 -0.000000685 40 1 -0.000000366 -0.000000461 -0.000000463 41 1 -0.000000078 0.000000238 -0.000000029 42 1 0.000000167 0.000001052 0.000000386 43 1 0.000000325 0.000001163 0.000000563 44 1 0.000000397 0.000000317 0.000000464 45 1 0.000000284 -0.000000022 0.000000279 46 1 -0.000000399 0.000000441 -0.000000307 47 1 -0.000000400 0.000000733 -0.000000246 48 1 -0.000000288 0.000000794 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001657 RMS 0.000000489 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 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 36 58 DE= -8.64D-12 DEPred=-2.99D-11 R= 2.89D-01 Trust test= 2.89D-01 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00247 0.00301 0.00383 0.00418 0.00776 Eigenvalues --- 0.00957 0.01039 0.01252 0.01521 0.01645 Eigenvalues --- 0.01812 0.01888 0.02057 0.02118 0.02124 Eigenvalues --- 0.02176 0.02186 0.02214 0.02220 0.02229 Eigenvalues --- 0.02237 0.02242 0.02259 0.02264 0.02272 Eigenvalues --- 0.02289 0.02298 0.02314 0.02331 0.02447 Eigenvalues --- 0.02459 0.02520 0.02751 0.03283 0.04402 Eigenvalues --- 0.04771 0.04969 0.05163 0.05447 0.05527 Eigenvalues --- 0.05609 0.06003 0.06688 0.06902 0.07285 Eigenvalues --- 0.07456 0.08490 0.08568 0.09549 0.12636 Eigenvalues --- 0.15176 0.15575 0.15827 0.15969 0.15976 Eigenvalues --- 0.15988 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16032 0.16110 0.16238 0.17332 0.17622 Eigenvalues --- 0.18958 0.19292 0.20993 0.22029 0.22089 Eigenvalues --- 0.22704 0.23016 0.23258 0.23479 0.23807 Eigenvalues --- 0.24133 0.24532 0.24799 0.24924 0.25002 Eigenvalues --- 0.25150 0.25478 0.25813 0.26049 0.26871 Eigenvalues --- 0.28391 0.29537 0.29786 0.30295 0.31371 Eigenvalues --- 0.32887 0.33610 0.34092 0.34586 0.34683 Eigenvalues --- 0.34790 0.34959 0.35014 0.35260 0.35499 Eigenvalues --- 0.35537 0.35569 0.35598 0.35612 0.35797 Eigenvalues --- 0.35837 0.35973 0.36075 0.36322 0.36506 Eigenvalues --- 0.38680 0.40381 0.40506 0.42392 0.42738 Eigenvalues --- 0.43220 0.43624 0.46053 0.46146 0.46791 Eigenvalues --- 0.46894 0.47304 0.47491 0.47751 0.47918 Eigenvalues --- 0.48561 0.49135 0.49804 0.51545 0.52139 Eigenvalues --- 0.52906 0.53262 0.54012 0.56328 0.59921 Eigenvalues --- 0.64387 0.67424 1.31127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-8.54262292D-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= 2.46709592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.113771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977016 7.926748 6.671591 2 9 0 -1.995465 10.816303 2.821824 3 9 0 2.361777 9.384832 -0.060051 4 8 0 1.085295 8.420432 4.463550 5 7 0 1.126590 11.194105 5.091345 6 7 0 2.136254 10.915674 5.946907 7 7 0 2.712318 12.610425 4.572617 8 7 0 -0.491014 7.381826 6.489712 9 7 0 3.766941 4.254438 11.993177 10 6 0 3.059199 11.788186 5.596768 11 6 0 1.491632 12.203737 4.282788 12 6 0 -0.102509 10.427933 5.113349 13 6 0 -0.055456 9.191599 4.176692 14 6 0 -1.349970 8.337171 4.372015 15 6 0 -1.364810 7.114933 3.443277 16 6 0 -1.476354 7.878739 5.801884 17 6 0 -2.193036 7.230502 8.033379 18 6 0 -0.873616 7.014391 7.765432 19 6 0 2.984410 4.723176 11.280999 20 6 0 0.121736 6.432065 8.682926 21 6 0 -0.114324 6.373248 10.060591 22 6 0 0.817869 5.811676 10.914939 23 6 0 2.013771 5.303439 10.398948 24 6 0 2.264830 5.364345 9.025755 25 6 0 1.323515 5.925086 8.179367 26 6 0 0.066497 9.650689 2.727067 27 6 0 1.175789 9.299303 1.962187 28 6 0 1.278320 9.739980 0.654532 29 6 0 0.313161 10.529159 0.055917 30 6 0 -0.798742 10.887130 0.807617 31 6 0 -0.898470 10.445641 2.113517 32 1 0 4.014121 11.838640 6.100840 33 1 0 0.844466 12.606682 3.517247 34 1 0 0.922079 7.982237 5.321104 35 1 0 -2.207824 8.970851 4.138294 36 1 0 -2.743229 7.005184 8.934107 37 1 0 -1.027558 6.784315 10.475243 38 1 0 0.628401 5.772082 11.981174 39 1 0 3.192625 4.970586 8.627381 40 1 0 1.512957 5.967289 7.114080 41 1 0 1.952784 8.684014 2.394451 42 1 0 0.432512 10.852802 -0.970792 43 1 0 -1.588969 11.502888 0.395276 44 1 0 -0.928841 11.082239 4.836474 45 1 0 -0.243740 10.104463 6.143916 46 1 0 -0.480501 6.499502 3.616459 47 1 0 -2.253842 6.508287 3.627321 48 1 0 -1.373922 7.424036 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912604 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649896 4.233975 4.798171 0.000000 5 N 5.478355 3.878233 5.597860 2.844133 0.000000 6 N 5.966940 5.181421 6.203054 3.087247 1.352380 7 N 7.662313 5.333608 5.655877 4.496126 2.188510 8 N 2.551514 5.245227 7.419559 2.769257 4.370989 9 N 9.342703 12.664009 13.174814 9.013435 10.137342 10 C 7.245815 5.847606 6.185637 4.064757 2.084073 11 C 6.630824 4.027311 5.250108 3.809354 1.344015 12 C 4.116653 2.997533 5.824504 2.421400 1.448513 13 C 4.044735 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994304 5.875191 2.438406 3.848747 15 C 3.698684 3.805794 5.595820 2.957752 5.055971 16 C 1.735132 4.216577 7.166718 2.940512 4.274556 17 C 1.718676 6.329084 9.533681 4.990697 5.948582 18 C 2.540310 6.336588 8.793461 4.088607 5.349914 19 C 8.188291 11.553485 12.277546 7.984607 9.145285 20 C 3.985199 7.619488 9.496118 4.762896 6.048653 21 C 4.700392 8.699378 10.845650 6.079220 7.033771 22 C 6.072946 9.922684 11.644806 6.964018 7.936000 23 C 6.758912 10.192078 11.232521 6.768062 7.978577 24 C 6.291657 9.293155 9.936076 5.616466 7.124695 25 C 4.977409 7.977650 8.996435 4.482275 6.110418 26 C 5.272022 2.370511 3.620362 2.359418 3.015915 27 C 6.427145 3.618994 2.345918 2.652814 3.658459 28 C 7.589512 4.071031 1.345600 4.035726 4.671489 29 C 7.833578 3.614200 2.349418 4.946731 5.143865 30 C 6.920617 2.343969 3.605362 4.795836 4.706534 31 C 5.607247 1.357382 4.059424 3.682316 3.678114 32 H 8.031479 6.921868 6.834325 4.789874 3.126075 33 H 6.815819 3.428451 5.047733 4.298625 2.133718 34 H 4.126722 4.773929 5.744287 0.976756 3.226563 35 H 2.845945 2.276814 6.219223 3.354606 4.119403 36 H 2.454162 7.241808 10.612195 6.053627 6.876727 37 H 4.424173 8.704517 11.368497 6.578866 7.285119 38 H 6.770028 10.780656 12.690456 7.983557 8.781587 39 H 7.115369 9.736179 9.779946 5.803427 7.450116 40 H 4.918855 7.365149 7.991761 3.636772 5.617859 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865252 4.503370 2.589682 5.989543 6.111280 43 H 7.355786 2.554364 4.505760 5.762298 5.433477 44 H 4.185666 2.295044 6.138837 3.358725 2.074192 45 H 3.534357 3.822507 6.767259 2.725055 2.042799 46 H 4.195647 4.643418 5.469954 2.619017 5.176613 47 H 3.435490 4.390283 6.570781 3.937691 5.960501 48 H 4.593113 3.474832 4.882229 3.363347 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436807 6.424550 0.000000 9 N 9.142679 11.224948 7.628818 0.000000 10 C 1.317460 1.358414 5.728645 9.908194 0.000000 11 C 2.200894 1.318890 5.661468 11.305683 2.087221 12 C 2.438190 3.602626 3.365127 10.020814 3.475684 13 C 3.302982 4.416526 2.969015 10.004185 4.296505 14 C 4.613319 5.899417 2.476919 10.046571 5.731517 15 C 5.742059 6.935331 3.180490 10.373914 6.785917 16 C 4.721752 6.437773 1.300355 8.885933 5.991418 17 C 6.056121 8.061200 2.302756 7.749728 7.368550 18 C 5.252272 7.373506 1.381613 6.857546 6.554331 19 C 8.216991 10.357854 6.488715 1.157267 9.068101 20 C 5.625552 7.859891 2.467326 5.383989 6.844055 21 C 6.528486 8.775542 3.729652 4.825812 7.701852 22 C 7.243637 9.488782 4.874544 3.504942 8.308139 23 C 7.164695 9.371560 5.086823 2.591442 8.136694 24 C 6.349260 8.516829 4.253989 3.506254 7.324938 25 C 5.527240 7.722122 2.875681 4.827685 6.637647 26 C 4.031309 4.377952 4.429002 11.343439 4.664798 27 C 4.406034 4.487627 5.191670 11.523259 4.790819 28 C 5.488856 5.064306 6.537642 12.839364 5.638473 29 C 6.178739 5.521612 7.207365 13.921167 6.310856 30 C 5.918388 5.428860 6.683417 13.782410 6.215431 31 C 4.911757 4.875577 5.357618 12.558055 5.440460 32 H 2.098082 2.150770 6.349068 9.607333 1.080977 33 H 3.229779 2.145388 6.157774 12.253253 3.146329 34 H 3.235877 5.018497 1.929500 8.155138 4.373616 35 H 5.091604 6.135384 3.316866 10.938078 6.148663 36 H 6.929982 8.955686 3.345055 7.701092 8.226974 37 H 6.898092 9.097870 4.065632 5.629531 8.095668 38 H 8.071093 10.295260 5.830997 3.486233 9.102908 39 H 6.606431 8.662502 4.894170 3.488738 7.462043 40 H 5.122236 7.213096 2.531136 5.640912 6.210953 41 H 4.199275 4.553900 4.943583 10.726036 4.595092 42 H 7.124693 6.246290 8.280079 14.923851 7.134933 43 H 6.711387 6.097367 7.438468 14.687992 6.981574 44 H 3.264294 3.957652 4.076512 10.949321 4.120785 45 H 2.522151 4.181758 2.755626 9.193596 3.747492 46 H 5.637460 6.960726 3.005692 9.656628 6.664928 47 H 6.639162 7.924167 3.473314 10.550697 7.744963 48 H 6.092315 6.951998 4.187295 11.338684 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976561 2.526618 1.506870 2.481707 17 C 7.237180 4.808371 4.825887 3.916766 4.665656 18 C 6.682254 4.390947 4.276526 3.673137 4.351138 19 C 10.351915 8.950599 8.926297 8.920867 9.277182 20 C 7.385799 5.362753 5.287019 4.937539 5.489084 21 C 8.364012 6.396546 6.524326 6.143591 6.775150 22 C 9.235682 7.470968 7.588844 7.340810 7.892294 23 C 9.235483 7.660067 7.623382 7.539376 7.942146 24 C 8.358879 6.822839 6.598865 6.600134 6.884977 25 C 7.391417 5.631131 5.347249 5.240381 5.574350 26 C 3.311998 2.515356 1.525467 2.537235 2.998608 27 C 3.731043 3.582971 2.536060 3.621109 3.663297 28 C 4.390882 4.718159 3.805955 4.763975 4.653397 29 C 4.696748 5.075495 4.348072 5.118546 5.093793 30 C 4.365327 4.385765 3.844213 4.417135 4.636443 31 C 3.675489 3.103685 2.557340 3.122549 3.616538 32 H 3.130745 4.462273 5.222129 6.634952 7.636030 33 H 1.080389 2.862036 3.592703 4.875951 5.919938 34 H 4.384467 2.659769 1.930754 2.487761 3.083555 35 H 4.915120 2.739739 2.163999 1.091829 2.153636 36 H 8.160500 5.769471 5.885366 4.952579 5.662269 37 H 8.605984 6.548402 6.812617 6.305926 7.047808 38 H 10.068590 8.329357 8.548140 8.270002 8.869714 39 H 8.607400 7.279351 6.940865 7.076524 7.227957 40 H 6.849084 5.148786 4.635120 4.618615 4.803480 41 H 4.020812 3.828563 2.732591 3.865132 3.816868 42 H 5.526922 6.122381 5.430866 6.168568 6.056900 43 H 5.009395 5.062145 4.689651 5.088550 5.347401 44 H 2.724521 1.089772 2.184636 2.815754 4.227361 45 H 3.298827 1.089333 2.176866 2.736183 4.181811 46 H 6.072198 4.220915 2.782428 2.168840 1.091215 47 H 6.848091 4.711702 3.512103 2.171721 1.091911 48 H 5.883364 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160342 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254578 5.763593 10.293899 6.770144 27 C 4.878026 7.244881 6.564948 10.538136 7.382440 28 C 6.127616 8.532009 7.913569 11.874379 8.759857 29 C 6.575958 8.988996 8.555621 12.916945 9.552387 30 C 5.869607 8.217458 7.963348 12.727856 9.094800 31 C 4.530672 6.859868 6.611977 11.483296 7.765742 32 H 6.776098 7.968591 7.066415 8.861387 7.144850 33 H 5.741011 7.650174 7.229979 11.269644 8.082850 34 H 2.448334 4.198271 3.183706 7.098946 3.787536 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820733 2.742285 2.723915 4.581858 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783052 4.021841 2.686338 4.590883 2.147741 41 H 4.900822 7.148289 6.294730 9.783825 6.925961 42 H 7.639239 10.054335 9.631251 13.935240 10.622324 43 H 6.509881 8.772616 8.658957 13.615405 9.865338 44 H 3.390310 5.162777 5.012907 9.863221 6.125604 45 H 2.567133 3.953413 3.546069 8.109798 4.479582 46 H 2.769494 4.793361 4.199241 8.596867 5.102580 47 H 2.685396 4.465270 4.391483 9.444824 5.586441 48 H 3.436861 5.699097 5.407457 10.257638 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034606 9.074350 9.030405 7.929621 6.722186 27 C 8.706914 9.614750 9.372731 8.158671 7.075344 28 C 10.087036 10.996342 10.732075 9.497198 8.436741 29 C 10.841948 11.850220 11.712323 10.532916 9.391950 30 C 10.317999 11.425044 11.449082 10.364576 9.136113 31 C 8.964109 10.093784 10.177021 9.143581 7.884616 32 H 7.911649 8.349603 8.073660 7.316533 6.821272 33 H 9.087922 10.044832 10.102595 9.209373 8.161407 34 H 5.111332 6.001098 5.843992 4.730833 3.544388 35 H 6.797344 8.065861 8.394496 7.543129 6.170681 36 H 2.929070 4.246124 5.260299 5.270807 4.274886 37 H 1.083932 2.131891 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269358 9.062951 8.689303 7.422384 6.439947 42 H 11.918761 12.916349 12.750169 11.550391 10.430805 43 H 11.041110 12.200249 12.307979 11.270255 10.009321 44 H 7.080214 8.232713 8.543689 7.774570 6.545553 45 H 5.411013 6.505205 6.800845 6.088238 4.905766 46 H 6.455762 7.444909 7.324897 6.171378 4.940096 47 H 6.781057 7.939146 8.094388 7.132327 5.818825 48 H 7.837398 8.942190 8.944728 7.837488 6.554493 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634999 5.624305 6.446027 7.207839 7.217149 33 H 3.157137 3.669705 4.074475 4.071755 3.605424 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761572 4.036355 4.988122 5.044748 4.092805 36 H 7.308940 8.320418 9.602256 10.029066 9.213597 37 H 8.333505 9.146149 10.511870 11.152746 10.504688 38 H 10.049768 10.635837 12.019128 12.842932 12.371291 39 H 8.154124 8.199404 9.485673 10.614096 10.587030 40 H 5.908093 6.144754 7.484251 8.489277 8.325880 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421871 46 H 3.319669 3.649493 4.729393 5.435576 5.219402 47 H 4.008630 4.724914 5.635378 5.959181 5.407616 48 H 2.672430 3.194764 3.928536 4.238826 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478637 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004054 4.964415 0.000000 35 H 2.826506 7.126598 4.787634 3.488938 0.000000 36 H 7.858774 8.777897 8.578502 5.238597 5.210597 37 H 9.129099 8.372583 9.263808 5.639260 6.806680 38 H 11.024706 9.101899 10.881016 7.023358 8.932360 39 H 9.441594 7.363995 9.483526 5.015664 8.082009 40 H 7.132759 6.461829 7.580608 2.761143 5.632131 41 H 3.363317 5.285650 4.228044 3.181218 4.520390 42 H 3.383823 7.987978 4.836145 6.933093 6.051105 43 H 2.132349 8.003800 4.109339 6.554703 4.561182 44 H 2.796547 5.157872 2.684940 3.642909 2.565388 45 H 4.097462 4.597674 3.787437 2.557342 3.027412 46 H 4.243294 7.408115 6.250041 2.659238 3.059987 47 H 4.430733 8.591759 6.841202 3.889460 2.515438 48 H 3.071871 7.889222 5.747740 3.759642 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708826 2.456551 0.000000 39 H 6.282358 4.951177 4.297158 0.000000 40 H 4.743927 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819893 10.106365 7.360446 5.463419 42 H 11.090380 12.235037 13.914220 11.590669 9.507931 43 H 9.719737 11.143871 13.114568 11.545655 9.241597 44 H 6.058463 7.090671 9.037119 8.289135 6.108403 45 H 4.861907 5.513452 7.321457 6.658295 4.598197 46 H 5.801123 6.886458 8.469194 6.398341 4.060846 47 H 5.352418 6.962327 8.867704 7.551763 5.161292 48 H 6.692320 8.111157 9.929700 8.105135 5.719191 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969109 4.509652 0.000000 45 H 4.571749 7.185848 6.067298 1.770541 0.000000 46 H 3.490884 6.389655 6.052982 4.763499 4.409063 47 H 4.893819 6.872696 5.986168 4.913117 4.827654 48 H 3.557319 5.134214 4.548547 4.419579 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753155131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2362 79. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000093 0.000000365 -0.000000006 2 9 0.000000274 0.000000817 0.000000448 3 9 -0.000000064 0.000000600 0.000000085 4 8 -0.000000089 0.000000074 -0.000000029 5 7 0.000000435 -0.000000075 0.000000322 6 7 0.000000489 -0.000000361 0.000000437 7 7 0.000000542 -0.000000290 0.000000574 8 7 -0.000000093 -0.000000155 -0.000000169 9 7 -0.000000557 -0.000001634 -0.000000892 10 6 0.000000532 -0.000000510 0.000000485 11 6 0.000000670 0.000000140 0.000000539 12 6 0.000000220 0.000000045 0.000000327 13 6 0.000000157 0.000000316 0.000000096 14 6 -0.000000097 0.000000372 0.000000080 15 6 -0.000000263 0.000000638 -0.000000169 16 6 -0.000000350 0.000000377 -0.000000167 17 6 -0.000000136 0.000000040 -0.000000125 18 6 -0.000000192 -0.000000207 -0.000000109 19 6 -0.000000213 -0.000001522 -0.000000526 20 6 -0.000000221 -0.000000504 -0.000000300 21 6 -0.000000193 -0.000000640 -0.000000406 22 6 -0.000000324 -0.000000919 -0.000000436 23 6 -0.000000469 -0.000001056 -0.000000636 24 6 -0.000000416 -0.000000944 -0.000000731 25 6 -0.000000368 -0.000000644 -0.000000459 26 6 0.000000087 0.000000498 0.000000200 27 6 -0.000000009 0.000000463 0.000000107 28 6 0.000000088 0.000000612 0.000000189 29 6 0.000000133 0.000000917 0.000000324 30 6 0.000000223 0.000000961 0.000000418 31 6 0.000000237 0.000000736 0.000000402 32 1 0.000000561 -0.000000707 0.000000424 33 1 0.000000618 0.000000203 0.000000670 34 1 -0.000000078 -0.000000081 -0.000000126 35 1 0.000000025 0.000000624 0.000000158 36 1 -0.000000110 -0.000000056 -0.000000147 37 1 -0.000000092 -0.000000562 -0.000000237 38 1 -0.000000204 -0.000001101 -0.000000444 39 1 -0.000000482 -0.000001061 -0.000000685 40 1 -0.000000386 -0.000000505 -0.000000476 41 1 -0.000000074 0.000000254 -0.000000028 42 1 0.000000166 0.000001053 0.000000380 43 1 0.000000314 0.000001155 0.000000549 44 1 0.000000408 0.000000318 0.000000471 45 1 0.000000308 -0.000000006 0.000000302 46 1 -0.000000413 0.000000441 -0.000000318 47 1 -0.000000401 0.000000730 -0.000000249 48 1 -0.000000285 0.000000790 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001634 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000081 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 36 59 DE= 3.64D-12 DEPred=-3.11D-12 R=-1.17D+00 Trust test=-1.17D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00267 0.00315 0.00395 0.00782 Eigenvalues --- 0.00956 0.01045 0.01282 0.01505 0.01646 Eigenvalues --- 0.01811 0.01888 0.02036 0.02116 0.02124 Eigenvalues --- 0.02176 0.02186 0.02214 0.02220 0.02229 Eigenvalues --- 0.02237 0.02241 0.02258 0.02264 0.02271 Eigenvalues --- 0.02287 0.02298 0.02311 0.02331 0.02446 Eigenvalues --- 0.02460 0.02520 0.02760 0.03281 0.04416 Eigenvalues --- 0.04787 0.04961 0.05168 0.05469 0.05522 Eigenvalues --- 0.05608 0.06001 0.06690 0.06887 0.07239 Eigenvalues --- 0.07351 0.08489 0.08554 0.09544 0.12655 Eigenvalues --- 0.15111 0.15670 0.15822 0.15968 0.15974 Eigenvalues --- 0.15986 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16033 0.16123 0.16228 0.17298 0.17623 Eigenvalues --- 0.19038 0.19326 0.20930 0.22031 0.22146 Eigenvalues --- 0.22638 0.23011 0.23294 0.23475 0.23816 Eigenvalues --- 0.24137 0.24521 0.24791 0.24925 0.25001 Eigenvalues --- 0.25141 0.25493 0.25817 0.26002 0.26927 Eigenvalues --- 0.28439 0.29520 0.29741 0.30330 0.31478 Eigenvalues --- 0.32891 0.33579 0.34053 0.34589 0.34678 Eigenvalues --- 0.34774 0.34960 0.35026 0.35324 0.35502 Eigenvalues --- 0.35541 0.35571 0.35600 0.35611 0.35797 Eigenvalues --- 0.35861 0.35970 0.36095 0.36323 0.36502 Eigenvalues --- 0.38762 0.40405 0.40475 0.42401 0.42782 Eigenvalues --- 0.43293 0.43690 0.46067 0.46192 0.46764 Eigenvalues --- 0.46929 0.47313 0.47506 0.47804 0.48079 Eigenvalues --- 0.48546 0.49028 0.49912 0.51585 0.52167 Eigenvalues --- 0.52919 0.53405 0.54100 0.56359 0.59996 Eigenvalues --- 0.64405 0.67406 1.31209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.83050828D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17465 0.82535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 0.00000 -0.00000 2.04164 R18 2.93246 0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 0.00000 1.78787 A8 1.96081 0.00000 -0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 -0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 -0.00000 0.00000 1.92622 A19 1.91600 -0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 -0.00000 0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 0.00000 -0.00000 0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 0.00000 1.91372 A26 1.92774 0.00000 -0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 0.00000 -0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 0.00000 0.00000 -0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 -0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 -0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 -0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 0.00000 -0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 -0.00000 0.00000 2.10984 A44 2.24489 -0.00000 -0.00000 0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 -0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 0.00000 -0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 -0.00000 -0.00000 0.00000 -0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 0.00000 2.07758 A54 2.08974 -0.00000 -0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 -0.00000 0.00000 2.09324 A58 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 -0.00000 0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 -0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 0.00000 -0.00000 0.00000 -0.00000 2.10566 A67 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A70 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 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0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 -0.00000 0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 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 0.000011 0.000004 NO Predicted change in Energy=-2.244683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977011 7.926761 6.671596 2 9 0 -1.995468 10.816297 2.821820 3 9 0 2.361783 9.384837 -0.060048 4 8 0 1.085297 8.420436 4.463553 5 7 0 1.126584 11.194110 5.091345 6 7 0 2.136247 10.915683 5.946909 7 7 0 2.712309 12.610434 4.572618 8 7 0 -0.491014 7.381823 6.489711 9 7 0 3.766938 4.254422 11.993171 10 6 0 3.059190 11.788198 5.596771 11 6 0 1.491624 12.203742 4.282787 12 6 0 -0.102513 10.427934 5.113349 13 6 0 -0.055456 9.191600 4.176692 14 6 0 -1.349967 8.337168 4.372015 15 6 0 -1.364802 7.114929 3.443279 16 6 0 -1.476352 7.878740 5.801884 17 6 0 -2.193032 7.230514 8.033383 18 6 0 -0.873614 7.014394 7.765433 19 6 0 2.984408 4.723163 11.280995 20 6 0 0.121737 6.432064 8.682925 21 6 0 -0.114315 6.373261 10.060593 22 6 0 0.817876 5.811685 10.914939 23 6 0 2.013770 5.303430 10.398945 24 6 0 2.264821 5.364323 9.025750 25 6 0 1.323507 5.925069 8.179363 26 6 0 0.066498 9.650689 2.727067 27 6 0 1.175792 9.299306 1.962189 28 6 0 1.278324 9.739982 0.654533 29 6 0 0.313163 10.529157 0.055917 30 6 0 -0.798742 10.887126 0.807614 31 6 0 -0.898470 10.445638 2.113515 32 1 0 4.014111 11.838655 6.100846 33 1 0 0.844459 12.606683 3.517244 34 1 0 0.922080 7.982239 5.321105 35 1 0 -2.207823 8.970845 4.138290 36 1 0 -2.743223 7.005201 8.934113 37 1 0 -1.027542 6.784342 10.475247 38 1 0 0.628414 5.772101 11.981176 39 1 0 3.192609 4.970551 8.627373 40 1 0 1.512943 5.967261 7.114074 41 1 0 1.952788 8.684020 2.394454 42 1 0 0.432514 10.852800 -0.970793 43 1 0 -1.588970 11.502880 0.395271 44 1 0 -0.928847 11.082239 4.836472 45 1 0 -0.243744 10.104466 6.143915 46 1 0 -0.480492 6.499501 3.616464 47 1 0 -2.253833 6.508281 3.627322 48 1 0 -1.373912 7.424030 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912598 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649894 4.233975 4.798171 0.000000 5 N 5.478344 3.878233 5.597859 2.844133 0.000000 6 N 5.966929 5.181421 6.203055 3.087248 1.352380 7 N 7.662302 5.333609 5.655877 4.496125 2.188510 8 N 2.551514 5.245228 7.419559 2.769258 4.370993 9 N 9.342702 12.664012 13.174813 9.013436 10.137354 10 C 7.245803 5.847607 6.185638 4.064758 2.084073 11 C 6.630813 4.027312 5.250106 3.809354 1.344015 12 C 4.116642 2.997533 5.824503 2.421400 1.448513 13 C 4.044731 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698691 3.805795 5.595821 2.957751 5.055971 16 C 1.735132 4.216575 7.166719 2.940512 4.274555 17 C 1.718676 6.329081 9.533681 4.990695 5.948574 18 C 2.540310 6.336587 8.793460 4.088606 5.349913 19 C 8.188291 11.553488 12.277545 7.984608 9.145295 20 C 3.985199 7.619489 9.496118 4.762896 6.048656 21 C 4.700393 8.699376 10.845645 6.079215 7.033764 22 C 6.072947 9.922682 11.644801 6.964014 7.935997 23 C 6.758912 10.192081 11.232520 6.768062 7.978585 24 C 6.291656 9.293161 9.936079 5.616472 7.124714 25 C 4.977408 7.977655 8.996438 4.482282 6.110436 26 C 5.272019 2.370511 3.620362 2.359419 3.015915 27 C 6.427144 3.618994 2.345918 2.652814 3.658459 28 C 7.589511 4.071031 1.345600 4.035726 4.671489 29 C 7.833576 3.614200 2.349418 4.946731 5.143865 30 C 6.920614 2.343969 3.605362 4.795836 4.706535 31 C 5.607243 1.357382 4.059424 3.682316 3.678114 32 H 8.031467 6.921869 6.834327 4.789875 3.126075 33 H 6.815809 3.428452 5.047730 4.298624 2.133718 34 H 4.126720 4.773929 5.744287 0.976756 3.226566 35 H 2.845944 2.276814 6.219223 3.354606 4.119404 36 H 2.454163 7.241804 10.612195 6.053624 6.876717 37 H 4.424174 8.704510 11.368489 6.578857 7.285102 38 H 6.770029 10.780653 12.690449 7.983550 8.781578 39 H 7.115368 9.736187 9.779952 5.803437 7.450144 40 H 4.918853 7.365158 7.991769 3.636787 5.617887 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865251 4.503370 2.589682 5.989543 6.111280 43 H 7.355783 2.554364 4.505760 5.762298 5.433477 44 H 4.185654 2.295044 6.138837 3.358725 2.074192 45 H 3.534345 3.822507 6.767259 2.725055 2.042799 46 H 4.195653 4.643419 5.469957 2.619016 5.176613 47 H 3.435502 4.390283 6.570782 3.937691 5.960501 48 H 4.593119 3.474834 4.882230 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436812 6.424554 0.000000 9 N 9.142693 11.224962 7.628818 0.000000 10 C 1.317460 1.358414 5.728650 9.908209 0.000000 11 C 2.200894 1.318890 5.661472 11.305696 2.087221 12 C 2.438190 3.602626 3.365130 10.020822 3.475684 13 C 3.302982 4.416526 2.969017 10.004187 4.296505 14 C 4.613320 5.899417 2.476918 10.046570 5.731518 15 C 5.742059 6.935331 3.180485 10.373905 6.785917 16 C 4.721750 6.437772 1.300355 8.885933 5.991416 17 C 6.056112 8.061191 2.302756 7.749728 7.368540 18 C 5.252271 7.373505 1.381613 6.857546 6.554330 19 C 8.217004 10.357866 6.488715 1.157267 9.068114 20 C 5.625555 7.859894 2.467325 5.383989 6.844059 21 C 6.528477 8.775534 3.729651 4.825812 7.701842 22 C 7.243633 9.488777 4.874543 3.504942 8.308134 23 C 7.164705 9.371571 5.086823 2.591442 8.136705 24 C 6.349283 8.516852 4.253990 3.506254 7.324963 25 C 5.527262 7.722143 2.875682 4.827685 6.637669 26 C 4.031310 4.377952 4.429003 11.343441 4.664799 27 C 4.406035 4.487627 5.191671 11.523259 4.790820 28 C 5.488857 5.064306 6.537642 12.839364 5.638474 29 C 6.178740 5.521612 7.207366 13.921167 6.310857 30 C 5.918389 5.428860 6.683418 13.782412 6.215432 31 C 4.911758 4.875577 5.357618 12.558057 5.440461 32 H 2.098082 2.150770 6.349072 9.607351 1.080977 33 H 3.229779 2.145388 6.157777 12.253264 3.146329 34 H 3.235881 5.018500 1.929501 8.155139 4.373620 35 H 5.091605 6.135385 3.316867 10.938079 6.148664 36 H 6.929970 8.955674 3.345055 7.701092 8.226962 37 H 6.898071 9.097849 4.065630 5.629532 8.095646 38 H 8.071082 10.295248 5.830995 3.486234 9.102895 39 H 6.606466 8.662537 4.894171 3.488738 7.462081 40 H 5.122271 7.213129 2.531138 5.640912 6.210990 41 H 4.199276 4.553899 4.943583 10.726036 4.595093 42 H 7.124694 6.246291 8.280079 14.923851 7.134935 43 H 6.711388 6.097368 7.438469 14.687994 6.981575 44 H 3.264293 3.957653 4.076515 10.949330 4.120785 45 H 2.522150 4.181758 2.755631 9.193605 3.747491 46 H 5.637461 6.960726 3.005686 9.656617 6.664929 47 H 6.639163 7.924167 3.473309 10.550687 7.744963 48 H 6.092315 6.951998 4.187291 11.338674 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460969 2.976559 2.526618 1.506870 2.481707 17 C 7.237172 4.808364 4.825884 3.916766 4.665660 18 C 6.682253 4.390946 4.276525 3.673137 4.351136 19 C 10.351926 8.950606 8.926299 8.920866 9.277174 20 C 7.385802 5.362755 5.287019 4.937539 5.489080 21 C 8.364005 6.396541 6.524322 6.143589 6.775148 22 C 9.235679 7.470966 7.588841 7.340809 7.892290 23 C 9.235492 7.660073 7.623384 7.539375 7.942139 24 C 8.358899 6.822853 6.598871 6.600133 6.884967 25 C 7.391434 5.631144 5.347255 5.240381 5.574340 26 C 3.311998 2.515356 1.525467 2.537235 2.998609 27 C 3.731042 3.582970 2.536060 3.621109 3.663298 28 C 4.390881 4.718159 3.805955 4.763976 4.653398 29 C 4.696747 5.075495 4.348072 5.118546 5.093794 30 C 4.365327 4.385766 3.844213 4.417135 4.636445 31 C 3.675489 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222130 6.634953 7.636030 33 H 1.080389 2.862037 3.592703 4.875951 5.919938 34 H 4.384469 2.659771 1.930754 2.487759 3.083551 35 H 4.915120 2.739740 2.163999 1.091829 2.153636 36 H 8.160490 5.769462 5.885362 4.952579 5.662274 37 H 8.605966 6.548389 6.812609 6.305924 7.047809 38 H 10.068581 8.329351 8.548135 8.270000 8.869711 39 H 8.607429 7.279371 6.940875 7.076524 7.227945 40 H 6.849112 5.148807 4.635132 4.618615 4.803467 41 H 4.020810 3.828562 2.732591 3.865132 3.816869 42 H 5.526921 6.122381 5.430866 6.168568 6.056902 43 H 5.009396 5.062145 4.689651 5.088550 5.347403 44 H 2.724521 1.089772 2.184636 2.815754 4.227362 45 H 3.298827 1.089333 2.176866 2.736184 4.181810 46 H 6.072198 4.220915 2.782429 2.168840 1.091215 47 H 6.848091 4.711702 3.512103 2.171720 1.091911 48 H 5.883365 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402500 3.771874 2.452088 2.418959 23 C 6.320296 5.196799 4.266118 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160343 3.753871 2.487028 3.717968 1.398167 26 C 3.869715 6.254575 5.763592 10.293901 6.770144 27 C 4.878026 7.244879 6.564947 10.538136 7.382439 28 C 6.127616 8.532008 7.913568 11.874379 8.759857 29 C 6.575958 8.988995 8.555620 12.916946 9.552387 30 C 5.869606 8.217456 7.963347 12.727858 9.094800 31 C 4.530671 6.859865 6.611976 11.483298 7.765742 32 H 6.776097 7.968581 7.066414 8.861403 7.144854 33 H 5.741010 7.650167 7.229978 11.269654 8.082853 34 H 2.448334 4.198269 3.183705 7.098947 3.787535 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820732 2.742287 2.723915 4.581859 2.158092 38 H 6.859418 5.066813 4.644552 2.672308 3.401577 39 H 6.183862 5.870723 4.631890 2.673248 3.401376 40 H 3.783052 4.021839 2.686338 4.590884 2.147741 41 H 4.900823 7.148288 6.294729 9.783825 6.925960 42 H 7.639238 10.054334 9.631250 13.935240 10.622324 43 H 6.509880 8.772614 8.658956 13.615407 9.865339 44 H 3.390308 5.162769 5.012906 9.863229 6.125606 45 H 2.567131 3.953405 3.546068 8.109807 4.479585 46 H 2.769494 4.793364 4.199238 8.596856 5.102573 47 H 2.685397 4.465276 4.391482 9.444814 5.586436 48 H 3.436861 5.699100 5.407455 10.257629 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034602 9.074347 9.030406 7.929626 6.722191 27 C 8.706909 9.614746 9.372731 8.158675 7.075349 28 C 10.087031 10.996338 10.732074 9.497202 8.436745 29 C 10.841944 11.850217 11.712323 10.532920 9.391954 30 C 10.317995 11.425041 11.449083 10.364581 9.136117 31 C 8.964106 10.093782 10.177022 9.143587 7.884621 32 H 7.911639 8.349598 8.073672 7.316561 6.821297 33 H 9.087916 10.044829 10.102603 9.209390 8.161422 34 H 5.111327 6.001095 5.843993 4.730839 3.544394 35 H 6.797344 8.065861 8.394497 7.543130 6.170682 36 H 2.929072 4.246125 5.260298 5.270805 4.274884 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269353 9.062946 8.689302 7.422388 6.439952 42 H 11.918757 12.916345 12.750169 11.550394 10.430808 43 H 11.041107 12.200247 12.307981 11.270260 10.009325 44 H 7.080210 8.232712 8.543695 7.774582 6.545565 45 H 5.411007 6.505203 6.800852 6.088253 4.905781 46 H 6.455758 7.444903 7.324887 6.171365 4.940084 47 H 6.781057 7.939144 8.094379 7.132314 5.818813 48 H 7.837396 8.942186 8.944721 7.837478 6.554484 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635001 5.624307 6.446028 7.207841 7.217151 33 H 3.157136 3.669703 4.074472 4.071753 3.605424 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092804 36 H 7.308937 8.320417 9.602255 10.029064 9.213595 37 H 8.333497 9.146141 10.511862 11.152738 10.504681 38 H 10.049763 10.635831 12.019122 12.842927 12.371286 39 H 8.154133 8.199412 9.485681 10.614103 10.587038 40 H 5.908103 6.144764 7.484259 8.489285 8.325887 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649495 4.729396 5.435579 5.219404 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194764 3.928536 4.238828 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478639 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004058 4.964416 0.000000 35 H 2.826505 7.126600 4.787634 3.488938 0.000000 36 H 7.858771 8.777884 8.578493 5.238595 5.210598 37 H 9.129092 8.372559 9.263793 5.639252 6.806679 38 H 11.024702 9.101884 10.881008 7.023353 8.932360 39 H 9.441602 7.364039 9.483551 5.015673 8.082010 40 H 7.132767 6.461868 7.580632 2.761158 5.632132 41 H 3.363317 5.285652 4.228042 3.181217 4.520389 42 H 3.383823 7.987980 4.836143 6.933093 6.051105 43 H 2.132349 8.003802 4.109339 6.554703 4.561181 44 H 2.796547 5.157872 2.684941 3.642911 2.565389 45 H 4.097462 4.597673 3.787437 2.557344 3.027414 46 H 4.243296 7.408115 6.250041 2.659233 3.059987 47 H 4.430734 8.591759 6.841201 3.889457 2.515438 48 H 3.071872 7.889223 5.747740 3.759638 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708829 2.456551 0.000000 39 H 6.282356 4.951177 4.297158 0.000000 40 H 4.743924 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819885 10.106358 7.360454 5.463429 42 H 11.090378 12.235030 13.914215 11.590676 9.507939 43 H 9.719734 11.143865 13.114564 11.545663 9.241605 44 H 6.058454 7.090659 9.037113 8.289153 6.108421 45 H 4.861897 5.513438 7.321451 6.658316 4.598220 46 H 5.801127 6.886458 8.469190 6.398325 4.060830 47 H 5.352426 6.962333 8.867704 7.551745 5.161274 48 H 6.692324 8.111157 9.929697 8.105122 5.719179 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969110 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490886 6.389658 6.052984 4.763499 4.409062 47 H 4.893819 6.872697 5.986169 4.913117 4.827654 48 H 3.557319 5.134215 4.548549 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752933780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2956 2779. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000046 0.000000315 -0.000000011 2 9 0.000000289 0.000000837 0.000000464 3 9 -0.000000053 0.000000573 0.000000068 4 8 -0.000000069 0.000000036 -0.000000040 5 7 0.000000438 -0.000000040 0.000000392 6 7 0.000000450 -0.000000390 0.000000359 7 7 0.000000616 -0.000000252 0.000000564 8 7 -0.000000137 -0.000000000 -0.000000130 9 7 -0.000000465 -0.000001654 -0.000000806 10 6 0.000000550 -0.000000521 0.000000466 11 6 0.000000561 0.000000050 0.000000575 12 6 0.000000265 0.000000106 0.000000333 13 6 0.000000095 0.000000302 0.000000115 14 6 -0.000000056 0.000000463 0.000000040 15 6 -0.000000293 0.000000615 -0.000000175 16 6 -0.000000146 0.000000278 -0.000000074 17 6 -0.000000114 -0.000000035 -0.000000145 18 6 -0.000000172 -0.000000199 -0.000000171 19 6 -0.000000484 -0.000001386 -0.000000773 20 6 -0.000000242 -0.000000498 -0.000000362 21 6 -0.000000203 -0.000000732 -0.000000346 22 6 -0.000000249 -0.000001034 -0.000000479 23 6 -0.000000356 -0.000001098 -0.000000577 24 6 -0.000000395 -0.000000872 -0.000000562 25 6 -0.000000326 -0.000000592 -0.000000449 26 6 0.000000099 0.000000495 0.000000197 27 6 -0.000000011 0.000000438 0.000000106 28 6 0.000000043 0.000000635 0.000000180 29 6 0.000000152 0.000000904 0.000000328 30 6 0.000000234 0.000000974 0.000000432 31 6 0.000000225 0.000000746 0.000000373 32 1 0.000000579 -0.000000722 0.000000418 33 1 0.000000620 0.000000233 0.000000680 34 1 -0.000000085 -0.000000069 -0.000000118 35 1 0.000000025 0.000000642 0.000000162 36 1 -0.000000136 -0.000000079 -0.000000150 37 1 -0.000000142 -0.000000638 -0.000000244 38 1 -0.000000251 -0.000001162 -0.000000480 39 1 -0.000000468 -0.000000963 -0.000000684 40 1 -0.000000354 -0.000000441 -0.000000464 41 1 -0.000000084 0.000000236 -0.000000034 42 1 0.000000167 0.000001054 0.000000383 43 1 0.000000324 0.000001171 0.000000561 44 1 0.000000414 0.000000313 0.000000474 45 1 0.000000293 -0.000000014 0.000000280 46 1 -0.000000406 0.000000444 -0.000000312 47 1 -0.000000403 0.000000731 -0.000000246 48 1 -0.000000288 0.000000795 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001654 RMS 0.000000489 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 0.000000063 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 36 60 DE= 8.19D-12 DEPred=-2.24D-11 R=-3.65D-01 Trust test=-3.65D-01 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00223 0.00300 0.00394 0.00506 0.00784 Eigenvalues --- 0.00953 0.01037 0.01273 0.01538 0.01648 Eigenvalues --- 0.01813 0.01890 0.02065 0.02119 0.02125 Eigenvalues --- 0.02176 0.02186 0.02214 0.02220 0.02230 Eigenvalues --- 0.02238 0.02242 0.02259 0.02264 0.02273 Eigenvalues --- 0.02292 0.02298 0.02318 0.02339 0.02449 Eigenvalues --- 0.02460 0.02521 0.02748 0.03286 0.04413 Eigenvalues --- 0.04787 0.05012 0.05169 0.05449 0.05528 Eigenvalues --- 0.05610 0.05999 0.06691 0.06922 0.07428 Eigenvalues --- 0.07821 0.08495 0.08614 0.09572 0.12649 Eigenvalues --- 0.15264 0.15638 0.15833 0.15970 0.15977 Eigenvalues --- 0.15987 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16032 0.16113 0.16258 0.17354 0.17690 Eigenvalues --- 0.18942 0.19329 0.21050 0.22030 0.22180 Eigenvalues --- 0.22787 0.23016 0.23296 0.23488 0.23818 Eigenvalues --- 0.24140 0.24540 0.24805 0.24917 0.25003 Eigenvalues --- 0.25142 0.25482 0.25817 0.26051 0.27013 Eigenvalues --- 0.28328 0.29536 0.29757 0.30312 0.31391 Eigenvalues --- 0.32897 0.33634 0.34130 0.34591 0.34692 Eigenvalues --- 0.34805 0.34958 0.35026 0.35248 0.35503 Eigenvalues --- 0.35538 0.35571 0.35598 0.35613 0.35787 Eigenvalues --- 0.35836 0.35979 0.36073 0.36338 0.36520 Eigenvalues --- 0.38715 0.40414 0.40496 0.42399 0.42773 Eigenvalues --- 0.43326 0.43670 0.46080 0.46237 0.46767 Eigenvalues --- 0.46857 0.47303 0.47513 0.47721 0.47958 Eigenvalues --- 0.48562 0.49275 0.49867 0.51547 0.52163 Eigenvalues --- 0.52901 0.53263 0.54023 0.56275 0.59947 Eigenvalues --- 0.64511 0.67442 1.31066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.02661574D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23168492D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45731 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90099 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 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D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.107387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977027 7.926718 6.671581 2 9 0 -1.995459 10.816318 2.821834 3 9 0 2.361762 9.384821 -0.060061 4 8 0 1.085290 8.420421 4.463543 5 7 0 1.126605 11.194092 5.091345 6 7 0 2.136271 10.915652 5.946902 7 7 0 2.712342 12.610401 4.572613 8 7 0 -0.491016 7.381833 6.489714 9 7 0 3.766951 4.254479 11.993191 10 6 0 3.059220 11.788158 5.596761 11 6 0 1.491651 12.203723 4.282789 12 6 0 -0.102499 10.427929 5.113352 13 6 0 -0.055457 9.191596 4.176691 14 6 0 -1.349975 8.337177 4.372017 15 6 0 -1.364829 7.114944 3.443272 16 6 0 -1.476358 7.878737 5.801883 17 6 0 -2.193046 7.230472 8.033368 18 6 0 -0.873621 7.014382 7.765429 19 6 0 2.984417 4.723208 11.281010 20 6 0 0.121734 6.432066 8.682926 21 6 0 -0.114344 6.373217 10.060587 22 6 0 0.817851 5.811655 10.914938 23 6 0 2.013776 5.303461 10.398955 24 6 0 2.264852 5.364398 9.025768 25 6 0 1.323534 5.925130 8.179376 26 6 0 0.066494 9.650689 2.727067 27 6 0 1.175781 9.299297 1.962182 28 6 0 1.278310 9.739976 0.654527 29 6 0 0.313154 10.529163 0.055918 30 6 0 -0.798743 10.887141 0.807623 31 6 0 -0.898469 10.445650 2.113522 32 1 0 4.014146 11.838603 6.100829 33 1 0 0.844485 12.606674 3.517251 34 1 0 0.922077 7.982233 5.321101 35 1 0 -2.207826 8.970864 4.138302 36 1 0 -2.743242 7.005140 8.934091 37 1 0 -1.027596 6.784250 10.475234 38 1 0 0.628368 5.772035 11.981169 39 1 0 3.192664 4.970673 8.627399 40 1 0 1.512991 5.967356 7.114092 41 1 0 1.952773 8.684001 2.394441 42 1 0 0.432504 10.852808 -0.970791 43 1 0 -1.588966 11.502905 0.395286 44 1 0 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6.329093 9.533681 4.990702 5.948602 18 C 2.540310 6.336590 8.793462 4.088609 5.349916 19 C 8.188292 11.553477 12.277549 7.984605 9.145259 20 C 3.985199 7.619487 9.496120 4.762897 6.048646 21 C 4.700391 8.699384 10.845661 6.079232 7.033787 22 C 6.072945 9.922686 11.644817 6.964027 7.936006 23 C 6.758913 10.192072 11.232524 6.768060 7.978555 24 C 6.291659 9.293141 9.936069 5.616452 7.124649 25 C 4.977411 7.977637 8.996426 4.482259 6.110375 26 C 5.272029 2.370511 3.620361 2.359418 3.015915 27 C 6.427148 3.618994 2.345918 2.652814 3.658460 28 C 7.589514 4.071031 1.345600 4.035726 4.671490 29 C 7.833582 3.614200 2.349418 4.946731 5.143866 30 C 6.920624 2.343969 3.605362 4.795836 4.706534 31 C 5.607256 1.357382 4.059424 3.682316 3.678114 32 H 8.031507 6.921866 6.834324 4.789872 3.126075 33 H 6.815845 3.428449 5.047735 4.298624 2.133718 34 H 4.126728 4.773928 5.744288 0.976756 3.226556 35 H 2.845946 2.276816 6.219224 3.354606 4.119401 36 H 2.454162 7.241819 10.612196 6.053632 6.876753 37 H 4.424171 8.704531 11.368515 6.578888 7.285159 38 H 6.770027 10.780663 12.690472 7.983572 8.781607 39 H 7.115371 9.736158 9.779931 5.803402 7.450048 40 H 4.918859 7.365130 7.991742 3.636738 5.617791 41 H 6.570413 4.507546 2.585150 2.259023 3.775765 42 H 8.865256 4.503370 2.589682 5.989543 6.111280 43 H 7.355794 2.554364 4.505760 5.762298 5.433476 44 H 4.185695 2.295042 6.138838 3.358725 2.074191 45 H 3.534387 3.822505 6.767260 2.725056 2.042800 46 H 4.195630 4.643415 5.469947 2.619018 5.176613 47 H 3.435462 4.390282 6.570778 3.937692 5.960501 48 H 4.593097 3.474828 4.882227 3.363351 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436796 6.424540 0.000000 9 N 9.142644 11.224910 7.628819 0.000000 10 C 1.317460 1.358414 5.728634 9.908154 0.000000 11 C 2.200894 1.318890 5.661459 11.305652 2.087221 12 C 2.438190 3.602626 3.365118 10.020793 3.475684 13 C 3.302981 4.416525 2.969012 10.004179 4.296504 14 C 4.613319 5.899416 2.476921 10.046574 5.731516 15 C 5.742059 6.935329 3.180501 10.373935 6.785916 16 C 4.721755 6.437776 1.300355 8.885934 5.991420 17 C 6.056143 8.061221 2.302755 7.749729 7.368572 18 C 5.252275 7.373509 1.381613 6.857546 6.554334 19 C 8.216959 10.357820 6.488716 1.157267 9.068065 20 C 5.625542 7.859882 2.467326 5.383990 6.844046 21 C 6.528506 8.775562 3.729654 4.825812 7.701873 22 C 7.243645 9.488790 4.874546 3.504942 8.308149 23 C 7.164668 9.371534 5.086824 2.591442 8.136665 24 C 6.349202 8.516771 4.253989 3.506255 7.324875 25 C 5.527187 7.722071 2.875679 4.827685 6.637591 26 C 4.031308 4.377950 4.429000 11.343435 4.664797 27 C 4.406035 4.487625 5.191669 11.523258 4.790818 28 C 5.488856 5.064305 6.537642 12.839365 5.638472 29 C 6.178739 5.521610 7.207365 13.921165 6.310855 30 C 5.918388 5.428858 6.683416 13.782406 6.215429 31 C 4.911756 4.875575 5.357616 12.558049 5.440458 32 H 2.098082 2.150770 6.349056 9.607287 1.080977 33 H 3.229779 2.145388 6.157765 12.253225 3.146329 34 H 3.235868 5.018489 1.929499 8.155135 4.373607 35 H 5.091602 6.135382 3.316865 10.938076 6.148661 36 H 6.930010 8.955715 3.345055 7.701093 8.227004 37 H 6.898139 9.097918 4.065635 5.629531 8.095719 38 H 8.071118 10.295286 5.830999 3.486233 9.102936 39 H 6.606346 8.662416 4.894168 3.488738 7.461948 40 H 5.122152 7.213017 2.531133 5.640912 6.210866 41 H 4.199275 4.553899 4.943582 10.726038 4.595092 42 H 7.124693 6.246289 8.280078 14.923850 7.134932 43 H 6.711386 6.097365 7.438467 14.687986 6.981572 44 H 3.264294 3.957652 4.076504 10.949300 4.120785 45 H 2.522152 4.181759 2.755615 9.193574 3.747493 46 H 5.637461 6.960723 3.005708 9.656657 6.664928 47 H 6.639162 7.924165 3.473326 10.550722 7.744962 48 H 6.092316 6.951996 4.187305 11.338706 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387876 1.551794 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895756 3.918994 2.562195 1.535135 0.000000 16 C 5.460973 2.976565 2.526620 1.506870 2.481706 17 C 7.237200 4.808389 4.825894 3.916766 4.665648 18 C 6.682257 4.390950 4.276528 3.673139 4.351142 19 C 10.351887 8.950581 8.926291 8.920870 9.277202 20 C 7.385791 5.362747 5.287018 4.937541 5.489095 21 C 8.364029 6.396558 6.524336 6.143594 6.775155 22 C 9.235689 7.470972 7.588850 7.340814 7.892303 23 C 9.235460 7.660052 7.623378 7.539379 7.942164 24 C 8.358831 6.822806 6.598850 6.600135 6.885002 25 C 7.391373 5.631099 5.347233 5.240382 5.574372 26 C 3.311997 2.515356 1.525467 2.537235 2.998606 27 C 3.731043 3.582971 2.536060 3.621108 3.663294 28 C 4.390882 4.718160 3.805955 4.763974 4.653394 29 C 4.696747 5.075495 4.348072 5.118545 5.093789 30 C 4.365326 4.385765 3.844213 4.417135 4.636440 31 C 3.675488 3.103685 2.557340 3.122549 3.616536 32 H 3.130745 4.462273 5.222128 6.634951 7.636029 33 H 1.080389 2.862036 3.592703 4.875950 5.919936 34 H 4.384460 2.659764 1.930753 2.487763 3.083564 35 H 4.915118 2.739737 2.163999 1.091829 2.153637 36 H 8.160526 5.769493 5.885374 4.952578 5.662258 37 H 8.606025 6.548433 6.812636 6.305931 7.047806 38 H 10.068611 8.329371 8.548152 8.270006 8.869720 39 H 8.607328 7.279304 6.940841 7.076524 7.227988 40 H 6.849015 5.148735 4.635092 4.618615 4.803511 41 H 4.020812 3.828564 2.732591 3.865130 3.816866 42 H 5.526922 6.122381 5.430866 6.168568 6.056896 43 H 5.009394 5.062145 4.689651 5.088550 5.347398 44 H 2.724520 1.089771 2.184637 2.815754 4.227361 45 H 3.298828 1.089333 2.176866 2.736183 4.181812 46 H 6.072196 4.220915 2.782428 2.168840 1.091215 47 H 6.848090 4.711702 3.512103 2.171721 1.091911 48 H 5.883363 4.244957 2.833856 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717863 3.027458 2.501068 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320297 5.196799 4.266119 1.434175 2.792549 24 C 5.541839 4.933553 3.763099 2.452553 2.418762 25 C 4.160342 3.753874 2.487029 3.717968 1.398167 26 C 3.869716 6.254583 5.763595 10.293896 6.770144 27 C 4.878026 7.244883 6.564949 10.538136 7.382441 28 C 6.127616 8.532011 7.913570 11.874380 8.759858 29 C 6.575958 8.988999 8.555622 12.916944 9.552388 30 C 5.869608 8.217464 7.963350 12.727852 9.094800 31 C 4.530674 6.859874 6.611979 11.483291 7.765741 32 H 6.776101 7.968614 7.066418 8.861346 7.144840 33 H 5.741015 7.650193 7.229982 11.269619 8.082843 34 H 2.448336 4.198276 3.183709 7.098944 3.787536 35 H 2.120210 4.266230 4.331740 9.798992 5.703153 36 H 3.489827 1.079255 2.204844 6.597069 2.932505 37 H 4.820736 2.742279 2.723915 4.581858 2.158092 38 H 6.859420 5.066809 4.644552 2.672308 3.401577 39 H 6.183861 5.870727 4.631891 2.673248 3.401376 40 H 3.783051 4.021845 2.686340 4.590883 2.147741 41 H 4.900821 7.148290 6.294731 9.783827 6.925962 42 H 7.639239 10.054338 9.631252 13.935239 10.622325 43 H 6.509883 8.772622 8.658959 13.615400 9.865338 44 H 3.390315 5.162796 5.012910 9.863202 6.125599 45 H 2.567137 3.953435 3.546072 8.109778 4.479574 46 H 2.769494 4.793354 4.199248 8.596893 5.102595 47 H 2.685394 4.465255 4.391486 9.444847 5.586452 48 H 3.436861 5.699089 5.407461 10.257659 6.537341 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034616 9.074357 9.030403 7.929609 6.722174 27 C 8.706924 9.614760 9.372731 8.158661 7.075333 28 C 10.087046 10.996352 10.732076 9.497189 8.436731 29 C 10.841957 11.850228 11.712322 10.532906 9.391941 30 C 10.318007 11.425050 11.449079 10.364565 9.136102 31 C 8.964117 10.093789 10.177017 9.143569 7.884604 32 H 7.911672 8.349614 8.073627 7.316462 6.821211 33 H 9.087936 10.044838 10.102575 9.209330 8.161368 34 H 5.111343 6.001107 5.843991 4.730820 3.544372 35 H 6.797344 8.065861 8.394495 7.543127 6.170679 36 H 2.929065 4.246121 5.260300 5.270811 4.274890 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269370 9.062962 8.689305 7.422375 6.439936 42 H 11.918770 12.916357 12.750169 11.550382 10.430796 43 H 11.041117 12.200253 12.307976 11.270244 10.009310 44 H 7.080225 8.232716 8.543673 7.774538 6.545524 45 H 5.411025 6.505209 6.800827 6.088202 4.905730 46 H 6.455771 7.444924 7.324921 6.171410 4.940127 47 H 6.781057 7.939153 8.094408 7.132360 5.818856 48 H 7.837404 8.942200 8.944747 7.837512 6.554515 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634998 5.624304 6.446025 7.207837 7.217148 33 H 3.157137 3.669706 4.074476 4.071755 3.605424 34 H 3.200747 3.616817 4.999347 5.880458 5.636595 35 H 2.761572 4.036356 4.988122 5.044750 4.092806 36 H 7.308946 8.320421 9.602259 10.029070 9.213604 37 H 8.333523 9.146168 10.511888 11.152763 10.504704 38 H 10.049780 10.635852 12.019143 12.842945 12.371302 39 H 8.154104 8.199385 9.485656 10.614079 10.587012 40 H 5.908070 6.144731 7.484231 8.489258 8.325861 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970130 4.035676 45 H 3.460783 4.488899 5.708140 6.128151 5.421871 46 H 3.319665 3.649487 4.729386 5.435569 5.219396 47 H 4.008629 4.724912 5.635375 5.959178 5.407614 48 H 2.672428 3.194763 3.928533 4.238822 3.853471 31 32 33 34 35 31 C 0.000000 32 H 6.478636 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004045 4.964409 0.000000 35 H 2.826508 7.126596 4.787633 3.488939 0.000000 36 H 7.858782 8.777928 8.578527 5.238603 5.210597 37 H 9.129115 8.372638 9.263846 5.639279 6.806682 38 H 11.024716 9.101930 10.881034 7.023371 8.932361 39 H 9.441574 7.363888 9.483463 5.015642 8.082005 40 H 7.132738 6.461735 7.580548 2.761109 5.632128 41 H 3.363317 5.285649 4.228045 3.181219 4.520390 42 H 3.383823 7.987976 4.836145 6.933094 6.051107 43 H 2.132349 8.003798 4.109338 6.554703 4.561184 44 H 2.796546 5.157872 2.684939 3.642905 2.565386 45 H 4.097461 4.597675 3.787437 2.557337 3.027409 46 H 4.243290 7.408114 6.250039 2.659250 3.059987 47 H 4.430731 8.591758 6.841200 3.889469 2.515439 48 H 3.071867 7.889222 5.747737 3.759652 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316755 0.000000 38 H 4.708821 2.456550 0.000000 39 H 6.282364 4.951177 4.297158 0.000000 40 H 4.743934 4.291757 4.950672 2.470784 0.000000 41 H 8.224241 8.819913 10.106382 7.360427 5.463394 42 H 11.090383 12.235054 13.914234 11.590653 9.507914 43 H 9.719744 11.143886 13.114578 11.545637 9.241580 44 H 6.058487 7.090700 9.037131 8.289090 6.108359 45 H 4.861933 5.513485 7.321471 6.658244 4.598143 46 H 5.801112 6.886460 8.469206 6.398380 4.060887 47 H 5.352399 6.962315 8.867704 7.551806 5.161337 48 H 6.692309 8.111156 9.929708 8.105164 5.719219 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969109 4.509651 0.000000 45 H 4.571750 7.185848 6.067297 1.770541 0.000000 46 H 3.490879 6.389648 6.052976 4.763499 4.409066 47 H 4.893816 6.872693 5.986166 4.913116 4.827655 48 H 3.557320 5.134210 4.548541 4.419577 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724440 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753954708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000006 -0.000017 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1363 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 2.66D-15 for 2409 2231. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000103 0.000000350 -0.000000027 2 9 0.000000284 0.000000803 0.000000439 3 9 -0.000000093 0.000000607 0.000000095 4 8 -0.000000116 0.000000102 -0.000000031 5 7 0.000000441 -0.000000076 0.000000308 6 7 0.000000448 -0.000000286 0.000000396 7 7 0.000000482 -0.000000173 0.000000607 8 7 -0.000000088 -0.000000199 -0.000000093 9 7 -0.000000541 -0.000001639 -0.000000875 10 6 0.000000565 -0.000000666 0.000000490 11 6 0.000000747 0.000000091 0.000000573 12 6 0.000000188 -0.000000016 0.000000341 13 6 0.000000245 0.000000426 0.000000105 14 6 -0.000000136 0.000000251 0.000000105 15 6 -0.000000195 0.000000671 -0.000000156 16 6 -0.000000399 0.000000457 -0.000000109 17 6 -0.000000190 0.000000056 -0.000000110 18 6 -0.000000123 -0.000000158 -0.000000319 19 6 -0.000000320 -0.000001455 -0.000000634 20 6 -0.000000227 -0.000000513 -0.000000246 21 6 -0.000000189 -0.000000660 -0.000000392 22 6 -0.000000198 -0.000000996 -0.000000488 23 6 -0.000000475 -0.000001055 -0.000000600 24 6 -0.000000429 -0.000000918 -0.000000632 25 6 -0.000000294 -0.000000675 -0.000000455 26 6 0.000000042 0.000000494 0.000000245 27 6 0.000000024 0.000000454 0.000000066 28 6 0.000000129 0.000000588 0.000000200 29 6 0.000000104 0.000000934 0.000000321 30 6 0.000000252 0.000000964 0.000000390 31 6 0.000000212 0.000000761 0.000000444 32 1 0.000000577 -0.000000688 0.000000412 33 1 0.000000597 0.000000200 0.000000652 34 1 -0.000000074 -0.000000115 -0.000000113 35 1 -0.000000009 0.000000620 0.000000142 36 1 -0.000000109 -0.000000073 -0.000000141 37 1 -0.000000121 -0.000000571 -0.000000240 38 1 -0.000000221 -0.000001113 -0.000000461 39 1 -0.000000491 -0.000001036 -0.000000683 40 1 -0.000000395 -0.000000477 -0.000000482 41 1 -0.000000072 0.000000249 -0.000000030 42 1 0.000000162 0.000001051 0.000000386 43 1 0.000000318 0.000001155 0.000000549 44 1 0.000000401 0.000000316 0.000000460 45 1 0.000000327 0.000000008 0.000000296 46 1 -0.000000438 0.000000442 -0.000000329 47 1 -0.000000419 0.000000717 -0.000000249 48 1 -0.000000285 0.000000792 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001639 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000058 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 36 61 DE= -7.73D-12 DEPred=-3.11D-11 R= 2.49D-01 Trust test= 2.49D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00261 0.00298 0.00348 0.00397 0.00771 Eigenvalues --- 0.00951 0.01017 0.01279 0.01504 0.01646 Eigenvalues --- 0.01812 0.01889 0.02039 0.02114 0.02125 Eigenvalues --- 0.02176 0.02186 0.02214 0.02220 0.02229 Eigenvalues --- 0.02237 0.02242 0.02258 0.02264 0.02272 Eigenvalues --- 0.02290 0.02298 0.02312 0.02337 0.02448 Eigenvalues --- 0.02465 0.02520 0.02742 0.03284 0.04433 Eigenvalues --- 0.04792 0.04964 0.05172 0.05454 0.05524 Eigenvalues --- 0.05610 0.05997 0.06690 0.06901 0.07268 Eigenvalues --- 0.07398 0.08490 0.08561 0.09560 0.12638 Eigenvalues --- 0.15203 0.15649 0.15825 0.15968 0.15977 Eigenvalues --- 0.15988 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16032 0.16098 0.16248 0.17327 0.17627 Eigenvalues --- 0.19039 0.19375 0.21020 0.22031 0.22197 Eigenvalues --- 0.22737 0.23009 0.23296 0.23480 0.23832 Eigenvalues --- 0.24154 0.24522 0.24792 0.24909 0.25001 Eigenvalues --- 0.25130 0.25512 0.25829 0.26009 0.27058 Eigenvalues --- 0.28109 0.29498 0.29672 0.30348 0.31155 Eigenvalues --- 0.32898 0.33638 0.34056 0.34583 0.34685 Eigenvalues --- 0.34784 0.34957 0.35027 0.35200 0.35499 Eigenvalues --- 0.35538 0.35570 0.35600 0.35613 0.35763 Eigenvalues --- 0.35820 0.35973 0.36071 0.36317 0.36525 Eigenvalues --- 0.38697 0.40470 0.40478 0.42383 0.42754 Eigenvalues --- 0.43321 0.43698 0.46079 0.46174 0.46628 Eigenvalues --- 0.46875 0.47307 0.47493 0.47657 0.47890 Eigenvalues --- 0.48543 0.49166 0.49895 0.51495 0.52125 Eigenvalues --- 0.52873 0.53142 0.54042 0.56224 0.59913 Eigenvalues --- 0.64524 0.67372 1.31006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.36674803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52738 0.47262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 0.00000 -0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 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0.00000 -0.00000 0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 -0.00000 0.00000 -0.00000 3.13812 D100 0.00407 0.00000 -0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 -0.00000 -0.00000 -3.12619 D102 0.01442 -0.00000 0.00000 -0.00000 0.00000 0.01442 D103 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D105 -0.01244 -0.00000 -0.00000 0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 -0.00000 0.00000 0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 -0.00000 0.00000 -3.13829 D108 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D110 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 -0.00000 0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.112240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977019 7.926741 6.671588 2 9 0 -1.995462 10.816309 2.821828 3 9 0 2.361771 9.384828 -0.060055 4 8 0 1.085294 8.420427 4.463547 5 7 0 1.126595 11.194101 5.091344 6 7 0 2.136262 10.915666 5.946901 7 7 0 2.712323 12.610421 4.572614 8 7 0 -0.491015 7.381827 6.489713 9 7 0 3.766943 4.254451 11.993182 10 6 0 3.059207 11.788178 5.596761 11 6 0 1.491635 12.203735 4.282789 12 6 0 -0.102505 10.427930 5.113351 13 6 0 -0.055456 9.191597 4.176692 14 6 0 -1.349971 8.337172 4.372016 15 6 0 -1.364815 7.114936 3.443276 16 6 0 -1.476355 7.878739 5.801884 17 6 0 -2.193039 7.230495 8.033376 18 6 0 -0.873618 7.014388 7.765431 19 6 0 2.984412 4.723186 11.281003 20 6 0 0.121735 6.432065 8.682926 21 6 0 -0.114332 6.373236 10.060590 22 6 0 0.817861 5.811667 10.914939 23 6 0 2.013772 5.303445 10.398951 24 6 0 2.264837 5.364364 9.025760 25 6 0 1.323522 5.925102 8.179370 26 6 0 0.066496 9.650689 2.727067 27 6 0 1.175787 9.299301 1.962185 28 6 0 1.278316 9.739978 0.654530 29 6 0 0.313158 10.529161 0.055918 30 6 0 -0.798743 10.887135 0.807619 31 6 0 -0.898469 10.445645 2.113520 32 1 0 4.014132 11.838629 6.100830 33 1 0 0.844467 12.606683 3.517251 34 1 0 0.922079 7.982234 5.321102 35 1 0 -2.207824 8.970854 4.138296 36 1 0 -2.743233 7.005173 8.934102 37 1 0 -1.027573 6.784290 10.475240 38 1 0 0.628387 5.772062 11.981172 39 1 0 3.192639 4.970618 8.627388 40 1 0 1.512969 5.967314 7.114084 41 1 0 1.952780 8.684009 2.394447 42 1 0 0.432508 10.852804 -0.970792 43 1 0 -1.588968 11.502894 0.395280 44 1 0 -0.928836 11.082239 4.836478 45 1 0 -0.243733 10.104460 6.143918 46 1 0 -0.480507 6.499502 3.616456 47 1 0 -2.253848 6.508292 3.627320 48 1 0 -1.373927 7.424040 2.396774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912607 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649898 4.233975 4.798171 0.000000 5 N 5.478363 3.878231 5.597860 2.844134 0.000000 6 N 5.966950 5.181419 6.203051 3.087246 1.352380 7 N 7.662321 5.333604 5.655878 4.496128 2.188510 8 N 2.551514 5.245226 7.419559 2.769257 4.370987 9 N 9.342703 12.664005 13.174817 9.013435 10.137334 10 C 7.245824 5.847603 6.185635 4.064757 2.084073 11 C 6.630830 4.027307 5.250111 3.809357 1.344015 12 C 4.116659 2.997533 5.824504 2.421400 1.448513 13 C 4.044738 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994304 5.875190 2.438405 3.848747 15 C 3.698680 3.805795 5.595818 2.957751 5.055971 16 C 1.735132 4.216577 7.166718 2.940513 4.274558 17 C 1.718676 6.329086 9.533681 4.990699 5.948588 18 C 2.540310 6.336588 8.793461 4.088608 5.349915 19 C 8.188292 11.553481 12.277548 7.984607 9.145278 20 C 3.985199 7.619487 9.496120 4.762897 6.048652 21 C 4.700392 8.699380 10.845655 6.079225 7.033779 22 C 6.072946 9.922684 11.644811 6.964022 7.936005 23 C 6.758913 10.192075 11.232524 6.768062 7.978571 24 C 6.291658 9.293149 9.936074 5.616461 7.124680 25 C 4.977410 7.977644 8.996432 4.482270 6.110404 26 C 5.272023 2.370511 3.620362 2.359418 3.015914 27 C 6.427145 3.618994 2.345918 2.652814 3.658459 28 C 7.589512 4.071031 1.345600 4.035726 4.671489 29 C 7.833578 3.614200 2.349418 4.946731 5.143864 30 C 6.920618 2.343969 3.605362 4.795836 4.706533 31 C 5.607249 1.357382 4.059424 3.682316 3.678112 32 H 8.031489 6.921865 6.834321 4.789874 3.126075 33 H 6.815823 3.428447 5.047740 4.298628 2.133718 34 H 4.126724 4.773929 5.744288 0.976756 3.226562 35 H 2.845945 2.276815 6.219222 3.354606 4.119403 36 H 2.454162 7.241810 10.612195 6.053629 6.876735 37 H 4.424172 8.704522 11.368505 6.578875 7.285136 38 H 6.770028 10.780658 12.690463 7.983563 8.781597 39 H 7.115370 9.736170 9.779941 5.803418 7.450093 40 H 4.918857 7.365141 7.991755 3.636759 5.617835 41 H 6.570412 4.507546 2.585150 2.259023 3.775764 42 H 8.865252 4.503370 2.589682 5.989543 6.111279 43 H 7.355787 2.554364 4.505760 5.762298 5.433475 44 H 4.185671 2.295043 6.138839 3.358725 2.074191 45 H 3.534366 3.822507 6.767260 2.725055 2.042799 46 H 4.195642 4.643419 5.469953 2.619016 5.176613 47 H 3.435483 4.390284 6.570779 3.937691 5.960501 48 H 4.593109 3.474833 4.882227 3.363347 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436806 6.424549 0.000000 9 N 9.142670 11.224940 7.628818 0.000000 10 C 1.317460 1.358414 5.728645 9.908185 0.000000 11 C 2.200894 1.318890 5.661467 11.305676 2.087221 12 C 2.438190 3.602626 3.365123 10.020806 3.475684 13 C 3.302981 4.416526 2.969014 10.004182 4.296504 14 C 4.613319 5.899417 2.476919 10.046571 5.731517 15 C 5.742058 6.935331 3.180493 10.373920 6.785916 16 C 4.721754 6.437775 1.300355 8.885933 5.991420 17 C 6.056130 8.061207 2.302755 7.749728 7.368559 18 C 5.252276 7.373509 1.381613 6.857546 6.554335 19 C 8.216983 10.357847 6.488716 1.157267 9.068093 20 C 5.625552 7.859891 2.467326 5.383989 6.844056 21 C 6.528498 8.775553 3.729653 4.825812 7.701865 22 C 7.243645 9.488789 4.874545 3.504942 8.308148 23 C 7.164689 9.371556 5.086823 2.591442 8.136689 24 C 6.349241 8.516812 4.253989 3.506255 7.324920 25 C 5.527223 7.722108 2.875680 4.827685 6.637630 26 C 4.031306 4.377951 4.429002 11.343438 4.664796 27 C 4.406031 4.487627 5.191670 11.523259 4.790817 28 C 5.488853 5.064306 6.537642 12.839365 5.638470 29 C 6.178736 5.521610 7.207365 13.921167 6.310852 30 C 5.918385 5.428856 6.683417 13.782409 6.215427 31 C 4.911754 4.875574 5.357617 12.558052 5.440456 32 H 2.098082 2.150770 6.349068 9.607324 1.080977 33 H 3.229779 2.145388 6.157772 12.253246 3.146329 34 H 3.235875 5.018498 1.929501 8.155137 4.373616 35 H 5.091604 6.135383 3.316866 10.938078 6.148663 36 H 6.929993 8.955695 3.345055 7.701093 8.226985 37 H 6.898114 9.097891 4.065633 5.629531 8.095692 38 H 8.071107 10.295274 5.830998 3.486233 9.102925 39 H 6.606401 8.662475 4.894169 3.488738 7.462012 40 H 5.122206 7.213071 2.531135 5.640912 6.210924 41 H 4.199272 4.553902 4.943583 10.726038 4.595091 42 H 7.124690 6.246288 8.280079 14.923851 7.134929 43 H 6.711384 6.097363 7.438468 14.687990 6.981570 44 H 3.264294 3.957652 4.076508 10.949312 4.120785 45 H 2.522152 4.181758 2.755622 9.193586 3.747493 46 H 5.637460 6.960727 3.005696 9.656636 6.664928 47 H 6.639162 7.924167 3.473318 10.550705 7.744963 48 H 6.092313 6.951997 4.187297 11.338689 6.995591 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387878 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460971 2.976562 2.526619 1.506870 2.481707 17 C 7.237185 4.808375 4.825888 3.916766 4.665654 18 C 6.682256 4.390947 4.276527 3.673137 4.351139 19 C 10.351908 8.950592 8.926295 8.920868 9.277188 20 C 7.385798 5.362750 5.287018 4.937540 5.489087 21 C 8.364020 6.396551 6.524330 6.143592 6.775151 22 C 9.235687 7.470969 7.588846 7.340812 7.892296 23 C 9.235478 7.660061 7.623381 7.539377 7.942151 24 C 8.358865 6.822826 6.598859 6.600134 6.884984 25 C 7.391403 5.631118 5.347243 5.240381 5.574356 26 C 3.311999 2.515356 1.525467 2.537235 2.998608 27 C 3.731045 3.582971 2.536060 3.621108 3.663296 28 C 4.390884 4.718159 3.805955 4.763975 4.653396 29 C 4.696748 5.075495 4.348072 5.118546 5.093792 30 C 4.365326 4.385766 3.844213 4.417135 4.636443 31 C 3.675487 3.103685 2.557340 3.122549 3.616539 32 H 3.130745 4.462273 5.222128 6.634952 7.636029 33 H 1.080389 2.862036 3.592705 4.875951 5.919939 34 H 4.384468 2.659767 1.930753 2.487761 3.083557 35 H 4.915119 2.739740 2.163999 1.091829 2.153636 36 H 8.160507 5.769476 5.885368 4.952579 5.662266 37 H 8.606001 6.548414 6.812624 6.305928 7.047807 38 H 10.068601 8.329362 8.548145 8.270003 8.869715 39 H 8.607377 7.279333 6.940856 7.076523 7.227966 40 H 6.849061 5.148766 4.635109 4.618614 4.803490 41 H 4.020816 3.828563 2.732591 3.865131 3.816866 42 H 5.526922 6.122381 5.430866 6.168568 6.056899 43 H 5.009392 5.062145 4.689651 5.088550 5.347401 44 H 2.724520 1.089771 2.184636 2.815754 4.227361 45 H 3.298827 1.089333 2.176866 2.736184 4.181811 46 H 6.072200 4.220915 2.782428 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171721 1.091911 48 H 5.883364 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027459 2.501069 3.716758 1.398980 22 C 5.973236 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933552 3.763099 2.452553 2.418762 25 C 4.160342 3.753873 2.487029 3.717968 1.398167 26 C 3.869715 6.254579 5.763594 10.293898 6.770144 27 C 4.878026 7.244881 6.564949 10.538137 7.382440 28 C 6.127616 8.532009 7.913569 11.874380 8.759858 29 C 6.575957 8.988996 8.555621 12.916945 9.552387 30 C 5.869607 8.217459 7.963348 12.727855 9.094799 31 C 4.530672 6.859869 6.611977 11.483294 7.765741 32 H 6.776101 7.968601 7.066420 8.861380 7.144852 33 H 5.741012 7.650178 7.229980 11.269637 8.082848 34 H 2.448336 4.198273 3.183708 7.098946 3.787536 35 H 2.120210 4.266230 4.331741 9.798993 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820735 2.742282 2.723915 4.581858 2.158092 38 H 6.859419 5.066810 4.644552 2.672308 3.401577 39 H 6.183861 5.870725 4.631891 2.673248 3.401376 40 H 3.783051 4.021843 2.686339 4.590883 2.147741 41 H 4.900822 7.148289 6.294731 9.783827 6.925962 42 H 7.639238 10.054335 9.631251 13.935240 10.622325 43 H 6.509881 8.772617 8.658957 13.615403 9.865338 44 H 3.390309 5.162780 5.012905 9.863213 6.125600 45 H 2.567134 3.953419 3.546069 8.109789 4.479578 46 H 2.769494 4.793359 4.199242 8.596874 5.102583 47 H 2.685396 4.465266 4.391484 9.444831 5.586444 48 H 3.436861 5.699095 5.407458 10.257643 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034610 9.074353 9.030405 7.929617 6.722181 27 C 8.706918 9.614754 9.372731 8.158668 7.075340 28 C 10.087040 10.996347 10.732076 9.497195 8.436738 29 C 10.841952 11.850224 11.712323 10.532913 9.391947 30 C 10.318002 11.425046 11.449081 10.364572 9.136109 31 C 8.964112 10.093786 10.177019 9.143577 7.884611 32 H 7.911665 8.349615 8.073655 7.316513 6.821255 33 H 9.087928 10.044836 10.102590 9.209360 8.161395 34 H 5.111337 6.001102 5.843992 4.730828 3.544382 35 H 6.797345 8.065862 8.394496 7.543128 6.170680 36 H 2.929067 4.246123 5.260299 5.270809 4.274888 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269364 9.062956 8.689304 7.422381 6.439944 42 H 11.918764 12.916352 12.750169 11.550388 10.430802 43 H 11.041112 12.200250 12.307978 11.270251 10.009317 44 H 7.080217 8.232713 8.543681 7.774557 6.545541 45 H 5.411017 6.505206 6.800837 6.088223 4.905751 46 H 6.455763 7.444912 7.324903 6.171387 4.940105 47 H 6.781057 7.939148 8.094394 7.132338 5.818836 48 H 7.837400 8.942192 8.944733 7.837495 6.554499 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634996 5.624302 6.446022 7.207834 7.217144 33 H 3.157139 3.669711 4.074480 4.071758 3.605425 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761571 4.036354 4.988121 5.044748 4.092804 36 H 7.308941 8.320419 9.602257 10.029066 9.213598 37 H 8.333512 9.146157 10.511877 11.152753 10.504694 38 H 10.049773 10.635843 12.019134 12.842937 12.371295 39 H 8.154116 8.199397 9.485668 10.614090 10.587024 40 H 5.908084 6.144746 7.484244 8.489270 8.325872 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983700 4.915473 4.970131 4.035677 45 H 3.460783 4.488898 5.708140 6.128151 5.421872 46 H 3.319669 3.649492 4.729392 5.435576 5.219402 47 H 4.008630 4.724913 5.635376 5.959180 5.407616 48 H 2.672429 3.194763 3.928534 4.238825 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478633 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004053 4.964416 0.000000 35 H 2.826506 7.126599 4.787633 3.488939 0.000000 36 H 7.858775 8.777910 8.578506 5.238600 5.210597 37 H 9.129105 8.372610 9.263822 5.639268 6.806682 38 H 11.024710 9.101919 10.881024 7.023364 8.932361 39 H 9.441587 7.363961 9.483506 5.015655 8.082007 40 H 7.132750 6.461798 7.580588 2.761130 5.632129 41 H 3.363317 5.285648 4.228051 3.181218 4.520389 42 H 3.383823 7.987972 4.836148 6.933094 6.051105 43 H 2.132349 8.003795 4.109338 6.554703 4.561181 44 H 2.796547 5.157872 2.684938 3.642908 2.565387 45 H 4.097462 4.597675 3.787436 2.557340 3.027414 46 H 4.243295 7.408114 6.250044 2.659240 3.059987 47 H 4.430733 8.591759 6.841202 3.889462 2.515438 48 H 3.071871 7.889220 5.747741 3.759643 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316761 0.000000 38 H 4.708824 2.456551 0.000000 39 H 6.282361 4.951177 4.297158 0.000000 40 H 4.743930 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819901 10.106372 7.360440 5.463410 42 H 11.090380 12.235044 13.914226 11.590664 9.507925 43 H 9.719738 11.143876 13.114572 11.545648 9.241590 44 H 6.058467 7.090680 9.037122 8.289117 6.108384 45 H 4.861914 5.513464 7.321462 6.658274 4.598174 46 H 5.801120 6.886458 8.469196 6.398353 4.060859 47 H 5.352413 6.962323 8.867703 7.551777 5.161308 48 H 6.692317 8.111156 9.929702 8.105143 5.719199 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969111 4.509652 0.000000 45 H 4.571749 7.185848 6.067298 1.770541 0.000000 46 H 3.490883 6.389654 6.052982 4.763499 4.409064 47 H 4.893817 6.872695 5.986168 4.913116 4.827655 48 H 3.557317 5.134212 4.548547 4.419579 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724439 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753591547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000006 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2981 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 0.000000313 0.000000009 2 9 0.000000304 0.000000826 0.000000452 3 9 -0.000000064 0.000000585 0.000000081 4 8 -0.000000052 0.000000058 -0.000000045 5 7 0.000000479 -0.000000107 0.000000468 6 7 0.000000287 -0.000000300 0.000000229 7 7 0.000000737 -0.000000227 0.000000580 8 7 -0.000000141 0.000000001 -0.000000056 9 7 -0.000000579 -0.000001584 -0.000000911 10 6 0.000000549 -0.000000507 0.000000487 11 6 0.000000531 -0.000000085 0.000000649 12 6 0.000000368 0.000000174 0.000000355 13 6 0.000000078 0.000000302 0.000000117 14 6 -0.000000073 0.000000446 0.000000007 15 6 -0.000000291 0.000000636 -0.000000159 16 6 -0.000000049 0.000000211 0.000000039 17 6 -0.000000170 -0.000000029 -0.000000100 18 6 -0.000000087 -0.000000149 -0.000000433 19 6 -0.000000164 -0.000001580 -0.000000482 20 6 -0.000000249 -0.000000519 -0.000000270 21 6 -0.000000234 -0.000000686 -0.000000408 22 6 -0.000000406 -0.000000946 -0.000000440 23 6 -0.000000422 -0.000001059 -0.000000662 24 6 -0.000000372 -0.000000876 -0.000000729 25 6 -0.000000377 -0.000000583 -0.000000488 26 6 0.000000085 0.000000498 0.000000199 27 6 0.000000016 0.000000431 0.000000089 28 6 0.000000062 0.000000624 0.000000166 29 6 0.000000138 0.000000912 0.000000335 30 6 0.000000243 0.000000962 0.000000437 31 6 0.000000175 0.000000773 0.000000371 32 1 0.000000583 -0.000000708 0.000000417 33 1 0.000000593 0.000000257 0.000000623 34 1 -0.000000107 -0.000000086 -0.000000094 35 1 0.000000015 0.000000647 0.000000148 36 1 -0.000000137 -0.000000083 -0.000000155 37 1 -0.000000116 -0.000000649 -0.000000246 38 1 -0.000000237 -0.000001173 -0.000000431 39 1 -0.000000438 -0.000000980 -0.000000674 40 1 -0.000000357 -0.000000444 -0.000000446 41 1 -0.000000080 0.000000236 -0.000000029 42 1 0.000000168 0.000001054 0.000000384 43 1 0.000000328 0.000001168 0.000000563 44 1 0.000000386 0.000000317 0.000000466 45 1 0.000000289 -0.000000034 0.000000276 46 1 -0.000000400 0.000000439 -0.000000310 47 1 -0.000000405 0.000000727 -0.000000246 48 1 -0.000000287 0.000000796 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001584 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000062 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 36 62 DE= 3.37D-11 DEPred=-2.11D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00189 0.00297 0.00388 0.00533 0.00759 Eigenvalues --- 0.00935 0.01010 0.01254 0.01505 0.01647 Eigenvalues --- 0.01813 0.01889 0.02050 0.02114 0.02125 Eigenvalues --- 0.02176 0.02186 0.02214 0.02221 0.02230 Eigenvalues --- 0.02238 0.02242 0.02259 0.02265 0.02273 Eigenvalues --- 0.02293 0.02298 0.02314 0.02342 0.02450 Eigenvalues --- 0.02460 0.02520 0.02715 0.03285 0.04430 Eigenvalues --- 0.04761 0.04979 0.05166 0.05431 0.05528 Eigenvalues --- 0.05612 0.05987 0.06690 0.06916 0.07378 Eigenvalues --- 0.07762 0.08496 0.08593 0.09570 0.12610 Eigenvalues --- 0.15285 0.15581 0.15827 0.15966 0.15980 Eigenvalues --- 0.15985 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16032 0.16081 0.16276 0.17358 0.17655 Eigenvalues --- 0.18941 0.19343 0.21029 0.22031 0.22177 Eigenvalues --- 0.22871 0.23015 0.23264 0.23446 0.23824 Eigenvalues --- 0.24142 0.24502 0.24772 0.24890 0.25002 Eigenvalues --- 0.25110 0.25329 0.25796 0.25983 0.26928 Eigenvalues --- 0.27736 0.29453 0.29618 0.30316 0.30979 Eigenvalues --- 0.32902 0.33660 0.34090 0.34566 0.34693 Eigenvalues --- 0.34789 0.34940 0.35006 0.35162 0.35500 Eigenvalues --- 0.35536 0.35570 0.35599 0.35615 0.35728 Eigenvalues --- 0.35820 0.35979 0.36065 0.36317 0.36571 Eigenvalues --- 0.38617 0.40369 0.40482 0.42407 0.42725 Eigenvalues --- 0.43289 0.43655 0.46070 0.46114 0.46412 Eigenvalues --- 0.46847 0.47282 0.47454 0.47604 0.47894 Eigenvalues --- 0.48543 0.49301 0.49852 0.51432 0.52132 Eigenvalues --- 0.52777 0.53072 0.54002 0.56073 0.59874 Eigenvalues --- 0.64462 0.67380 1.30767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.92950207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89318559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45731 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90099 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12450 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89689 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93295 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 -0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14092 A41 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 0.00000 0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10769 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07757 A54 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 0.00000 0.00000 -0.00000 -0.00000 2.13535 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 -0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 -0.00000 0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 -0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11358 -0.00000 0.00000 -0.00001 -0.00001 3.11357 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25993 0.00000 0.00000 -0.00001 -0.00001 1.25992 D6 -0.84859 -0.00000 0.00000 -0.00001 -0.00001 -0.84860 D7 -2.94678 0.00000 0.00000 -0.00001 -0.00001 -2.94679 D8 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 -0.00000 0.00000 -0.00001 -0.00001 3.11697 D10 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00204 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0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.756828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977038 7.926687 6.671571 2 9 0 -1.995459 10.816329 2.821838 3 9 0 2.361748 9.384813 -0.060067 4 8 0 1.085283 8.420421 4.463541 5 7 0 1.126614 11.194083 5.091352 6 7 0 2.136265 10.915641 5.946926 7 7 0 2.712378 12.610360 4.572616 8 7 0 -0.491018 7.381843 6.489716 9 7 0 3.766966 4.254518 11.993195 10 6 0 3.059233 11.788127 5.596782 11 6 0 1.491685 12.203694 4.282783 12 6 0 -0.102499 10.427931 5.113352 13 6 0 -0.055461 9.191599 4.176691 14 6 0 -1.349982 8.337183 4.372017 15 6 0 -1.364843 7.114953 3.443269 16 6 0 -1.476363 7.878737 5.801882 17 6 0 -2.193055 7.230443 8.033357 18 6 0 -0.873625 7.014376 7.765425 19 6 0 2.984429 4.723239 11.281014 20 6 0 0.121734 6.432069 8.682924 21 6 0 -0.114355 6.373200 10.060582 22 6 0 0.817844 5.811647 10.914935 23 6 0 2.013783 5.303482 10.398957 24 6 0 2.264870 5.364440 9.025772 25 6 0 1.323548 5.925162 8.179378 26 6 0 0.066489 9.650691 2.727066 27 6 0 1.175772 9.299294 1.962179 28 6 0 1.278300 9.739973 0.654524 29 6 0 0.313147 10.529165 0.055918 30 6 0 -0.798747 10.887148 0.807625 31 6 0 -0.898472 10.445657 2.113525 32 1 0 4.014152 11.838567 6.100861 33 1 0 0.844535 12.606643 3.517231 34 1 0 0.922072 7.982236 5.321102 35 1 0 -2.207832 8.970874 4.138308 36 1 0 -2.743252 7.005095 8.934075 37 1 0 -1.027619 6.784210 10.475226 38 1 0 0.628353 5.772011 11.981164 39 1 0 3.192693 4.970738 8.627407 40 1 0 1.513013 5.967404 7.114096 41 1 0 1.952762 8.683995 2.394436 42 1 0 0.432495 10.852810 -0.970792 43 1 0 -1.588969 11.502916 0.395290 44 1 0 -0.928819 11.082252 4.836474 45 1 0 -0.243737 10.104463 6.143917 46 1 0 -0.480538 6.499512 3.616438 47 1 0 -2.253879 6.508314 3.627316 48 1 0 -1.373961 7.424064 2.396769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912634 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649906 4.233975 4.798171 0.000000 5 N 5.478406 3.878238 5.597868 2.844127 0.000000 6 N 5.966978 5.181426 6.203083 3.087250 1.352380 7 N 7.662366 5.333620 5.655868 4.496101 2.188510 8 N 2.551514 5.245223 7.419556 2.769251 4.370964 9 N 9.342704 12.663992 13.174813 9.013426 10.137281 10 C 7.245858 5.847616 6.185656 4.064745 2.084074 11 C 6.630881 4.027322 5.250090 3.809330 1.344015 12 C 4.116704 2.997530 5.824505 2.421400 1.448513 13 C 4.044755 2.870359 4.881634 1.406520 2.498769 14 C 2.846712 2.994305 5.875188 2.438406 3.848746 15 C 3.698651 3.805789 5.595811 2.957756 5.055970 16 C 1.735132 4.216583 7.166715 2.940512 4.274560 17 C 1.718676 6.329103 9.533680 4.990705 5.948616 18 C 2.540310 6.336592 8.793459 4.088608 5.349913 19 C 8.188293 11.553471 12.277545 7.984600 9.145229 20 C 3.985199 7.619486 9.496117 4.762894 6.048632 21 C 4.700390 8.699388 10.845664 6.079236 7.033788 22 C 6.072945 9.922688 11.644819 6.964029 7.935999 23 C 6.758913 10.192067 11.232520 6.768055 7.978529 24 C 6.291659 9.293131 9.936058 5.616439 7.124607 25 C 4.977412 7.977629 8.996416 4.482246 6.110337 26 C 5.272036 2.370511 3.620362 2.359419 3.015919 27 C 6.427150 3.618994 2.345918 2.652814 3.658465 28 C 7.589516 4.071031 1.345600 4.035726 4.671497 29 C 7.833587 3.614200 2.349418 4.946731 5.143874 30 C 6.920632 2.343969 3.605362 4.795836 4.706542 31 C 5.607266 1.357382 4.059424 3.682316 3.678120 32 H 8.031516 6.921878 6.834353 4.789865 3.126075 33 H 6.815884 3.428464 5.047691 4.298595 2.133718 34 H 4.126731 4.773928 5.744290 0.976756 3.226543 35 H 2.845949 2.276818 6.219225 3.354606 4.119403 36 H 2.454162 7.241832 10.612194 6.053635 6.876773 37 H 4.424170 8.704541 11.368524 6.578897 7.285176 38 H 6.770026 10.780667 12.690478 7.983578 8.781608 39 H 7.115372 9.736143 9.779914 5.803384 7.449993 40 H 4.918860 7.365116 7.991724 3.636714 5.617738 41 H 6.570413 4.507546 2.585150 2.259024 3.775767 42 H 8.865259 4.503370 2.589682 5.989543 6.111289 43 H 7.355804 2.554364 4.505760 5.762298 5.433485 44 H 4.185734 2.295037 6.138831 3.358725 2.074192 45 H 3.534411 3.822498 6.767264 2.725061 2.042799 46 H 4.195614 4.643412 5.469939 2.619021 5.176611 47 H 3.435437 4.390281 6.570773 3.937693 5.960500 48 H 4.593083 3.474824 4.882223 3.363355 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436774 6.424516 0.000000 9 N 9.142600 11.224849 7.628819 0.000000 10 C 1.317460 1.358414 5.728608 9.908091 0.000000 11 C 2.200894 1.318890 5.661441 11.305608 2.087221 12 C 2.438189 3.602627 3.365112 10.020781 3.475684 13 C 3.302986 4.416516 2.969008 10.004173 4.296502 14 C 4.613317 5.899411 2.476921 10.046575 5.731512 15 C 5.742062 6.935319 3.180509 10.373948 6.785913 16 C 4.721748 6.437771 1.300355 8.885934 5.991412 17 C 6.056145 8.061235 2.302755 7.749729 7.368576 18 C 5.252261 7.373498 1.381613 6.857547 6.554317 19 C 8.216917 10.357764 6.488717 1.157267 9.068006 20 C 5.625517 7.859856 2.467326 5.383990 6.844014 21 C 6.528494 8.775554 3.729654 4.825813 7.701857 22 C 7.243625 9.488770 4.874546 3.504942 8.308122 23 C 7.164629 9.371485 5.086824 2.591443 8.136613 24 C 6.349147 8.516702 4.253988 3.506255 7.324803 25 C 5.527136 7.722011 2.875679 4.827685 6.637527 26 C 4.031323 4.377947 4.428997 11.343429 4.664806 27 C 4.406056 4.487616 5.191666 11.523253 4.790830 28 C 5.488881 5.064301 6.537639 12.839359 5.638489 29 C 6.178762 5.521616 7.207363 13.921159 6.310875 30 C 5.918405 5.428869 6.683414 13.782399 6.215448 31 C 4.911769 4.875583 5.357614 12.558042 5.440472 32 H 2.098082 2.150770 6.349028 9.607211 1.080977 33 H 3.229779 2.145388 6.157751 12.253186 3.146329 34 H 3.235859 5.018461 1.929495 8.155130 4.373587 35 H 5.091600 6.135385 3.316864 10.938075 6.148661 36 H 6.930016 8.955736 3.345055 7.701093 8.227013 37 H 6.898143 9.097933 4.065636 5.629531 8.095724 38 H 8.071107 10.295278 5.831000 3.486234 9.102921 39 H 6.606277 8.662323 4.894168 3.488738 7.461856 40 H 5.122088 7.212937 2.531132 5.640912 6.210786 41 H 4.199297 4.553880 4.943579 10.726033 4.595098 42 H 7.124717 6.246297 8.280076 14.923844 7.134955 43 H 6.711402 6.097382 7.438465 14.687979 6.981592 44 H 3.264292 3.957657 4.076506 10.949293 4.120787 45 H 2.522147 4.181761 2.755609 9.193566 3.747491 46 H 5.637466 6.960707 3.005718 9.656674 6.664921 47 H 6.639163 7.924157 3.473336 10.550740 7.744958 48 H 6.092323 6.951988 4.187312 11.338719 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387866 1.551793 0.000000 14 C 4.799265 2.544999 1.563318 0.000000 15 C 5.895746 3.918994 2.562196 1.535135 0.000000 16 C 5.460973 2.976570 2.526621 1.506871 2.481705 17 C 7.237219 4.808408 4.825900 3.916766 4.665639 18 C 6.682253 4.390955 4.276529 3.673139 4.351143 19 C 10.351847 8.950570 8.926286 8.920871 9.277214 20 C 7.385774 5.362746 5.287016 4.937542 5.489101 21 C 8.364030 6.396568 6.524340 6.143596 6.775157 22 C 9.235679 7.470976 7.588852 7.340815 7.892308 23 C 9.235426 7.660043 7.623373 7.539380 7.942174 24 C 8.358777 6.822786 6.598839 6.600135 6.885017 25 C 7.391326 5.631080 5.347222 5.240382 5.574386 26 C 3.311988 2.515356 1.525467 2.537234 2.998604 27 C 3.731024 3.582972 2.536060 3.621107 3.663291 28 C 4.390867 4.718160 3.805955 4.763973 4.653389 29 C 4.696743 5.075495 4.348072 5.118545 5.093784 30 C 4.365329 4.385764 3.844212 4.417135 4.636436 31 C 3.675490 3.103683 2.557339 3.122549 3.616533 32 H 3.130745 4.462273 5.222128 6.634947 7.636027 33 H 1.080389 2.862038 3.592688 4.875946 5.919922 34 H 4.384435 2.659761 1.930753 2.487765 3.083572 35 H 4.915122 2.739736 2.163999 1.091829 2.153637 36 H 8.160554 5.769516 5.885382 4.952578 5.662246 37 H 8.606047 6.548454 6.812646 6.305933 7.047803 38 H 10.068613 8.329381 8.548157 8.270008 8.869723 39 H 8.607255 7.279274 6.940825 7.076524 7.228007 40 H 6.848950 5.148705 4.635073 4.618614 4.803530 41 H 4.020787 3.828565 2.732592 3.865129 3.816863 42 H 5.526918 6.122380 5.430866 6.168567 6.056891 43 H 5.009403 5.062143 4.689651 5.088550 5.347394 44 H 2.724527 1.089771 2.184636 2.815760 4.227363 45 H 3.298831 1.089333 2.176866 2.736180 4.181811 46 H 6.072180 4.220917 2.782428 2.168840 1.091215 47 H 6.848083 4.711702 3.512104 2.171721 1.091911 48 H 5.883353 4.244956 2.833857 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738004 6.606034 5.700286 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717863 3.027457 2.501068 3.716758 1.398980 22 C 5.973236 4.402497 3.771875 2.452089 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792549 24 C 5.541839 4.933553 3.763099 2.452554 2.418762 25 C 4.160342 3.753875 2.487029 3.717968 1.398167 26 C 3.869717 6.254587 5.763595 10.293891 6.770142 27 C 4.878025 7.244884 6.564948 10.538131 7.382438 28 C 6.127615 8.532011 7.913568 11.874375 8.759856 29 C 6.575958 8.989002 8.555622 12.916939 9.552386 30 C 5.869609 8.217469 7.963351 12.727847 9.094798 31 C 4.530675 6.859881 6.611980 11.483286 7.765740 32 H 6.776090 7.968611 7.066396 8.861276 7.144802 33 H 5.741019 7.650221 7.229984 11.269584 8.082833 34 H 2.448336 4.198278 3.183707 7.098939 3.787533 35 H 2.120210 4.266231 4.331739 9.798991 5.703152 36 H 3.489826 1.079255 2.204844 6.597069 2.932504 37 H 4.820736 2.742278 2.723915 4.581858 2.158092 38 H 6.859420 5.066808 4.644552 2.672308 3.401577 39 H 6.183861 5.870728 4.631891 2.673249 3.401377 40 H 3.783050 4.021846 2.686340 4.590883 2.147741 41 H 4.900819 7.148289 6.294729 9.783823 6.925959 42 H 7.639239 10.054340 9.631252 13.935234 10.622323 43 H 6.509885 8.772629 8.658960 13.615395 9.865337 44 H 3.390328 5.162827 5.012924 9.863197 6.125605 45 H 2.567140 3.953456 3.546079 8.109771 4.479576 46 H 2.769493 4.793344 4.199249 8.596910 5.102603 47 H 2.685392 4.465240 4.391485 9.444864 5.586458 48 H 3.436860 5.699081 5.407462 10.257671 6.537346 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034619 9.074359 9.030398 7.929598 6.722163 27 C 8.706928 9.614762 9.372726 8.158649 7.075322 28 C 10.087050 10.996354 10.732071 9.497178 8.436721 29 C 10.841961 11.850230 11.712318 10.532896 9.391931 30 C 10.318010 11.425052 11.449074 10.364555 9.136093 31 C 8.964121 10.093791 10.177012 9.143559 7.884595 32 H 7.911650 8.349579 8.073564 7.316380 6.821140 33 H 9.087944 10.044835 10.102547 9.209282 8.161327 34 H 5.111345 6.001108 5.843986 4.730808 3.544359 35 H 6.797344 8.065860 8.394493 7.543125 6.170677 36 H 2.929063 4.246119 5.260299 5.270811 4.274890 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269374 9.062964 8.689300 7.422363 6.439924 42 H 11.918773 12.916359 12.750165 11.550372 10.430786 43 H 11.041120 12.200255 12.307971 11.270234 10.009302 44 H 7.080242 8.232727 8.543670 7.774525 6.545513 45 H 5.411037 6.505216 6.800822 6.088186 4.905715 46 H 6.455775 7.444932 7.324936 6.171430 4.940144 47 H 6.781056 7.939157 8.094422 7.132381 5.818876 48 H 7.837407 8.942206 8.944757 7.837526 6.554527 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635010 5.624322 6.446051 7.207865 7.217170 33 H 3.157114 3.669668 4.074437 4.071729 3.605413 34 H 3.200748 3.616818 4.999348 5.880459 5.636595 35 H 2.761574 4.036357 4.988123 5.044751 4.092808 36 H 7.308952 8.320423 9.602260 10.029074 9.213611 37 H 8.333532 9.146177 10.511897 11.152772 10.504713 38 H 10.049785 10.635858 12.019148 12.842951 12.371307 39 H 8.154087 8.199368 9.485640 10.614063 10.586997 40 H 5.908052 6.144712 7.484213 8.489242 8.325846 41 H 2.145500 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736714 3.983694 4.915465 4.970121 4.035668 45 H 3.460783 4.488902 5.708142 6.128151 5.421868 46 H 3.319661 3.649481 4.729379 5.435563 5.219391 47 H 4.008627 4.724908 5.635370 5.959174 5.407611 48 H 2.672426 3.194761 3.928529 4.238818 3.853467 31 32 33 34 35 31 C 0.000000 32 H 6.478652 0.000000 33 H 3.111001 4.160716 0.000000 34 H 4.435242 5.004026 4.964383 0.000000 35 H 2.826510 7.126595 4.787640 3.488940 0.000000 36 H 7.858790 8.777930 8.578564 5.238605 5.210599 37 H 9.129125 8.372636 9.263875 5.639287 6.806682 38 H 11.024721 9.101907 10.881043 7.023375 8.932360 39 H 9.441559 7.363783 9.483396 5.015626 8.082003 40 H 7.132723 6.461648 7.580488 2.761085 5.632126 41 H 3.363317 5.285663 4.228002 3.181220 4.520391 42 H 3.383823 7.988007 4.836120 6.933095 6.051109 43 H 2.132349 8.003822 4.109339 6.554703 4.561186 44 H 2.796539 5.157873 2.684950 3.642905 2.565390 45 H 4.097457 4.597673 3.787443 2.557338 3.027401 46 H 4.243286 7.408110 6.250016 2.659259 3.059987 47 H 4.430729 8.591754 6.841192 3.889475 2.515439 48 H 3.071863 7.889226 5.747720 3.759660 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316751 0.000000 38 H 4.708818 2.456550 0.000000 39 H 6.282365 4.951177 4.297158 0.000000 40 H 4.743935 4.291757 4.950672 2.470785 0.000000 41 H 8.224240 8.819921 10.106387 7.360410 5.463373 42 H 11.090386 12.235063 13.914239 11.590638 9.507899 43 H 9.719754 11.143895 13.114582 11.545622 9.241567 44 H 6.058523 7.090729 9.037148 8.289067 6.108337 45 H 4.861958 5.513509 7.321484 6.658221 4.598117 46 H 5.801099 6.886459 8.469211 6.398405 4.060911 47 H 5.352379 6.962306 8.867704 7.551834 5.161366 48 H 6.692298 8.111154 9.929711 8.105183 5.719236 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474226 5.969101 4.509642 0.000000 45 H 4.571755 7.185847 6.067292 1.770541 0.000000 46 H 3.490874 6.389641 6.052971 4.763501 4.409069 47 H 4.893813 6.872689 5.986163 4.913121 4.827653 48 H 3.557319 5.134204 4.548536 4.419576 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301517 0.0724443 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4758921623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000014 -0.000016 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2409 2231. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000219 0.000000337 -0.000000020 2 9 0.000000167 0.000000840 0.000000480 3 9 -0.000000171 0.000000635 0.000000178 4 8 -0.000000227 0.000000268 -0.000000118 5 7 0.000000574 -0.000000335 0.000000458 6 7 0.000000519 -0.000000601 0.000000323 7 7 0.000000387 -0.000000375 0.000000543 8 7 -0.000000038 -0.000000302 -0.000000244 9 7 -0.000000418 -0.000001731 -0.000000740 10 6 0.000000399 -0.000000305 0.000000522 11 6 0.000000828 0.000000527 0.000000439 12 6 0.000000167 0.000000300 0.000000355 13 6 0.000000320 -0.000000078 0.000000168 14 6 -0.000000152 0.000000363 0.000000044 15 6 -0.000000245 0.000000602 -0.000000220 16 6 -0.000000552 0.000000570 -0.000000271 17 6 -0.000000042 0.000000051 -0.000000072 18 6 -0.000000262 -0.000000227 0.000000066 19 6 -0.000000534 -0.000001306 -0.000000852 20 6 -0.000000224 -0.000000483 -0.000000416 21 6 -0.000000154 -0.000000678 -0.000000323 22 6 -0.000000285 -0.000000963 -0.000000410 23 6 -0.000000336 -0.000001129 -0.000000620 24 6 -0.000000361 -0.000000987 -0.000000551 25 6 -0.000000382 -0.000000609 -0.000000424 26 6 0.000000077 0.000000544 0.000000201 27 6 -0.000000096 0.000000488 0.000000172 28 6 0.000000324 0.000000588 -0.000000070 29 6 0.000000053 0.000000914 0.000000444 30 6 0.000000151 0.000000991 0.000000452 31 6 0.000000378 0.000000706 0.000000225 32 1 0.000000549 -0.000000758 0.000000440 33 1 0.000000600 0.000000149 0.000000730 34 1 -0.000000099 -0.000000094 -0.000000126 35 1 0.000000094 0.000000573 0.000000180 36 1 -0.000000156 -0.000000031 -0.000000149 37 1 -0.000000101 -0.000000573 -0.000000241 38 1 -0.000000204 -0.000001095 -0.000000489 39 1 -0.000000524 -0.000001038 -0.000000682 40 1 -0.000000378 -0.000000507 -0.000000485 41 1 -0.000000054 0.000000221 -0.000000001 42 1 0.000000193 0.000001051 0.000000355 43 1 0.000000340 0.000001138 0.000000556 44 1 0.000000402 0.000000279 0.000000551 45 1 0.000000321 0.000000031 0.000000298 46 1 -0.000000402 0.000000450 -0.000000306 47 1 -0.000000377 0.000000761 -0.000000247 48 1 -0.000000289 0.000000825 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001731 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000106 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 36 63 DE= 2.68D-11 DEPred=-2.76D-11 R=-9.73D-01 Trust test=-9.73D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00282 0.00301 0.00356 0.00379 0.00751 Eigenvalues --- 0.00924 0.00993 0.01284 0.01460 0.01647 Eigenvalues --- 0.01812 0.01887 0.02015 0.02112 0.02125 Eigenvalues --- 0.02175 0.02186 0.02214 0.02221 0.02230 Eigenvalues --- 0.02237 0.02242 0.02258 0.02264 0.02272 Eigenvalues --- 0.02288 0.02298 0.02309 0.02340 0.02449 Eigenvalues --- 0.02460 0.02521 0.02714 0.03283 0.04435 Eigenvalues --- 0.04807 0.04988 0.05184 0.05443 0.05522 Eigenvalues --- 0.05612 0.05985 0.06689 0.06889 0.07317 Eigenvalues --- 0.07332 0.08490 0.08562 0.09568 0.12605 Eigenvalues --- 0.15248 0.15618 0.15817 0.15957 0.15975 Eigenvalues --- 0.15983 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16034 0.16067 0.16265 0.17330 0.17595 Eigenvalues --- 0.19063 0.19421 0.20892 0.22031 0.22199 Eigenvalues --- 0.22749 0.22983 0.23307 0.23347 0.23826 Eigenvalues --- 0.24126 0.24360 0.24686 0.24827 0.24993 Eigenvalues --- 0.25017 0.25210 0.25754 0.25930 0.26750 Eigenvalues --- 0.27623 0.29330 0.29602 0.30380 0.30877 Eigenvalues --- 0.32908 0.33650 0.34049 0.34567 0.34690 Eigenvalues --- 0.34761 0.34939 0.35018 0.35153 0.35499 Eigenvalues --- 0.35537 0.35571 0.35600 0.35614 0.35705 Eigenvalues --- 0.35817 0.35975 0.36073 0.36305 0.36585 Eigenvalues --- 0.38659 0.40259 0.40501 0.42391 0.42737 Eigenvalues --- 0.43348 0.43701 0.45971 0.46142 0.46224 Eigenvalues --- 0.46884 0.47285 0.47457 0.47617 0.47885 Eigenvalues --- 0.48522 0.49193 0.49931 0.51415 0.52057 Eigenvalues --- 0.52680 0.53056 0.54046 0.55934 0.59881 Eigenvalues --- 0.64458 0.67270 1.30663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.45073956D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37403 0.62597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 -0.00000 0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45731 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 -0.00000 0.00000 -0.00000 0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 0.00000 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2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86450 0.00000 0.00000 -0.00000 0.00000 1.86450 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 -0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 0.00000 1.78787 A8 1.96081 0.00000 -0.00000 0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12450 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.972652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977025 7.926724 6.671583 2 9 0 -1.995460 10.816317 2.821833 3 9 0 2.361762 9.384821 -0.060060 4 8 0 1.085290 8.420423 4.463544 5 7 0 1.126604 11.194094 5.091345 6 7 0 2.136268 10.915654 5.946904 7 7 0 2.712341 12.610403 4.572614 8 7 0 -0.491017 7.381832 6.489714 9 7 0 3.766951 4.254475 11.993188 10 6 0 3.059218 11.788160 5.596763 11 6 0 1.491650 12.203724 4.282788 12 6 0 -0.102501 10.427929 5.113352 13 6 0 -0.055457 9.191597 4.176691 14 6 0 -1.349975 8.337176 4.372016 15 6 0 -1.364825 7.114942 3.443273 16 6 0 -1.476358 7.878738 5.801884 17 6 0 -2.193045 7.230478 8.033370 18 6 0 -0.873621 7.014384 7.765429 19 6 0 2.984417 4.723205 11.281008 20 6 0 0.121734 6.432066 8.682926 21 6 0 -0.114343 6.373218 10.060587 22 6 0 0.817852 5.811655 10.914937 23 6 0 2.013775 5.303458 10.398954 24 6 0 2.264851 5.364395 9.025766 25 6 0 1.323533 5.925128 8.179374 26 6 0 0.066494 9.650689 2.727067 27 6 0 1.175781 9.299297 1.962182 28 6 0 1.278310 9.739976 0.654528 29 6 0 0.313154 10.529162 0.055918 30 6 0 -0.798744 10.887140 0.807622 31 6 0 -0.898470 10.445649 2.113522 32 1 0 4.014143 11.838606 6.100833 33 1 0 0.844485 12.606674 3.517249 34 1 0 0.922076 7.982233 5.321101 35 1 0 -2.207826 8.970861 4.138300 36 1 0 -2.743240 7.005148 8.934093 37 1 0 -1.027594 6.784253 10.475234 38 1 0 0.628370 5.772036 11.981169 39 1 0 3.192662 4.970669 8.627396 40 1 0 1.512989 5.967354 7.114090 41 1 0 1.952773 8.684002 2.394442 42 1 0 0.432504 10.852806 -0.970792 43 1 0 -1.588967 11.502903 0.395285 44 1 0 -0.928829 11.082242 4.836479 45 1 0 -0.243731 10.104459 6.143918 46 1 0 -0.480519 6.499505 3.616450 47 1 0 -2.253860 6.508300 3.627319 48 1 0 -1.373939 7.424049 2.396773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912616 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649901 4.233975 4.798171 0.000000 5 N 5.478378 3.878232 5.597862 2.844132 0.000000 6 N 5.966962 5.181420 6.203057 3.087246 1.352380 7 N 7.662337 5.333607 5.655878 4.496123 2.188510 8 N 2.551514 5.245225 7.419558 2.769255 4.370980 9 N 9.342703 12.664000 13.174817 9.013432 10.137316 10 C 7.245838 5.847606 6.185639 4.064755 2.084073 11 C 6.630847 4.027310 5.250108 3.809352 1.344015 12 C 4.116674 2.997532 5.824505 2.421400 1.448513 13 C 4.044744 2.870360 4.881634 1.406520 2.498770 14 C 2.846712 2.994305 5.875189 2.438405 3.848747 15 C 3.698670 3.805793 5.595816 2.957752 5.055971 16 C 1.735132 4.216579 7.166717 2.940513 4.274559 17 C 1.718676 6.329091 9.533681 4.990701 5.948598 18 C 2.540310 6.336589 8.793461 4.088609 5.349915 19 C 8.188292 11.553477 12.277548 7.984605 9.145261 20 C 3.985199 7.619486 9.496119 4.762896 6.048646 21 C 4.700391 8.699384 10.845660 6.079231 7.033786 22 C 6.072945 9.922686 11.644816 6.964027 7.936006 23 C 6.758913 10.192072 11.232523 6.768060 7.978556 24 C 6.291659 9.293141 9.936068 5.616452 7.124651 25 C 4.977411 7.977637 8.996426 4.482260 6.110377 26 C 5.272028 2.370511 3.620362 2.359418 3.015915 27 C 6.427147 3.618994 2.345918 2.652814 3.658460 28 C 7.589514 4.071031 1.345600 4.035726 4.671491 29 C 7.833581 3.614200 2.349418 4.946731 5.143866 30 C 6.920622 2.343969 3.605362 4.795836 4.706535 31 C 5.607254 1.357382 4.059424 3.682316 3.678114 32 H 8.031501 6.921867 6.834327 4.789871 3.126075 33 H 6.815842 3.428451 5.047733 4.298622 2.133718 34 H 4.126727 4.773928 5.744288 0.976756 3.226557 35 H 2.845947 2.276816 6.219223 3.354606 4.119403 36 H 2.454162 7.241817 10.612195 6.053631 6.876748 37 H 4.424171 8.704531 11.368514 6.578887 7.285158 38 H 6.770027 10.780663 12.690471 7.983571 8.781607 39 H 7.115371 9.736158 9.779930 5.803403 7.450052 40 H 4.918858 7.365129 7.991742 3.636739 5.617793 41 H 6.570412 4.507546 2.585150 2.259023 3.775765 42 H 8.865255 4.503370 2.589682 5.989543 6.111281 43 H 7.355793 2.554364 4.505760 5.762298 5.433477 44 H 4.185691 2.295042 6.138837 3.358725 2.074192 45 H 3.534383 3.822505 6.767261 2.725056 2.042799 46 H 4.195633 4.643417 5.469948 2.619017 5.176613 47 H 3.435468 4.390283 6.570777 3.937691 5.960501 48 H 4.593100 3.474830 4.882225 3.363349 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436797 6.424540 0.000000 9 N 9.142647 11.224912 7.628819 0.000000 10 C 1.317460 1.358414 5.728634 9.908156 0.000000 11 C 2.200894 1.318890 5.661460 11.305654 2.087221 12 C 2.438190 3.602626 3.365119 10.020796 3.475684 13 C 3.302981 4.416525 2.969012 10.004179 4.296504 14 C 4.613319 5.899416 2.476920 10.046573 5.731516 15 C 5.742059 6.935328 3.180499 10.373931 6.785915 16 C 4.721754 6.437775 1.300355 8.885934 5.991419 17 C 6.056139 8.061217 2.302755 7.749729 7.368567 18 C 5.252273 7.373507 1.381613 6.857547 6.554332 19 C 8.216962 10.357822 6.488716 1.157267 9.068066 20 C 5.625542 7.859882 2.467326 5.383990 6.844045 21 C 6.528504 8.775560 3.729654 4.825812 7.701870 22 C 7.243645 9.488789 4.874546 3.504942 8.308147 23 C 7.164670 9.371535 5.086824 2.591443 8.136666 24 C 6.349205 8.516773 4.253988 3.506255 7.324877 25 C 5.527189 7.722073 2.875679 4.827686 6.637592 26 C 4.031309 4.377951 4.429000 11.343435 4.664798 27 C 4.406036 4.487626 5.191669 11.523258 4.790819 28 C 5.488858 5.064306 6.537641 12.839364 5.638474 29 C 6.178741 5.521612 7.207365 13.921165 6.310857 30 C 5.918389 5.428859 6.683416 13.782406 6.215431 31 C 4.911757 4.875576 5.357616 12.558049 5.440459 32 H 2.098082 2.150770 6.349057 9.607289 1.080977 33 H 3.229779 2.145388 6.157766 12.253227 3.146329 34 H 3.235870 5.018489 1.929499 8.155135 4.373608 35 H 5.091603 6.135384 3.316865 10.938077 6.148662 36 H 6.930004 8.955710 3.345055 7.701094 8.226998 37 H 6.898136 9.097915 4.065635 5.629531 8.095715 38 H 8.071117 10.295284 5.830999 3.486233 9.102934 39 H 6.606350 8.662419 4.894168 3.488738 7.461952 40 H 5.122156 7.213019 2.531133 5.640912 6.210869 41 H 4.199277 4.553899 4.943582 10.726037 4.595093 42 H 7.124695 6.246291 8.280078 14.923850 7.134935 43 H 6.711387 6.097367 7.438467 14.687986 6.981574 44 H 3.264294 3.957653 4.076506 10.949303 4.120785 45 H 2.522151 4.181759 2.755617 9.193576 3.747493 46 H 5.637461 6.960723 3.005704 9.656651 6.664927 47 H 6.639162 7.924165 3.473324 10.550719 7.744962 48 H 6.092315 6.951995 4.187302 11.338701 6.995591 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387876 1.551793 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895756 3.918994 2.562195 1.535135 0.000000 16 C 5.460973 2.976564 2.526620 1.506870 2.481706 17 C 7.237197 4.808386 4.825892 3.916766 4.665649 18 C 6.682256 4.390949 4.276527 3.673138 4.351141 19 C 10.351889 8.950583 8.926292 8.920869 9.277198 20 C 7.385791 5.362748 5.287017 4.937541 5.489092 21 C 8.364028 6.396558 6.524335 6.143594 6.775153 22 C 9.235689 7.470973 7.588849 7.340813 7.892300 23 C 9.235462 7.660053 7.623378 7.539378 7.942160 24 C 8.358833 6.822808 6.598850 6.600134 6.884997 25 C 7.391374 5.631100 5.347233 5.240381 5.574368 26 C 3.311997 2.515356 1.525467 2.537235 2.998607 27 C 3.731042 3.582971 2.536060 3.621108 3.663294 28 C 4.390882 4.718160 3.805955 4.763974 4.653393 29 C 4.696748 5.075495 4.348072 5.118545 5.093790 30 C 4.365327 4.385765 3.844213 4.417135 4.636441 31 C 3.675488 3.103685 2.557340 3.122549 3.616537 32 H 3.130745 4.462273 5.222128 6.634951 7.636028 33 H 1.080389 2.862036 3.592702 4.875951 5.919936 34 H 4.384461 2.659765 1.930753 2.487762 3.083561 35 H 4.915120 2.739739 2.163999 1.091829 2.153636 36 H 8.160522 5.769489 5.885372 4.952578 5.662260 37 H 8.606024 6.548432 6.812635 6.305931 7.047805 38 H 10.068611 8.329372 8.548151 8.270006 8.869717 39 H 8.607331 7.279306 6.940842 7.076523 7.227982 40 H 6.849017 5.148737 4.635092 4.618613 4.803506 41 H 4.020811 3.828564 2.732591 3.865130 3.816865 42 H 5.526922 6.122381 5.430866 6.168567 6.056896 43 H 5.009395 5.062145 4.689651 5.088550 5.347399 44 H 2.724521 1.089771 2.184636 2.815755 4.227361 45 H 3.298827 1.089333 2.176866 2.736184 4.181812 46 H 6.072196 4.220916 2.782428 2.168840 1.091215 47 H 6.848090 4.711702 3.512103 2.171721 1.091911 48 H 5.883362 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717863 3.027458 2.501068 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452089 2.418960 23 C 6.320297 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933553 3.763099 2.452554 2.418762 25 C 4.160342 3.753874 2.487029 3.717968 1.398167 26 C 3.869716 6.254582 5.763594 10.293896 6.770143 27 C 4.878026 7.244882 6.564949 10.538136 7.382440 28 C 6.127616 8.532010 7.913569 11.874379 8.759858 29 C 6.575958 8.988998 8.555622 12.916944 9.552387 30 C 5.869607 8.217462 7.963349 12.727852 9.094799 31 C 4.530673 6.859873 6.611978 11.483292 7.765741 32 H 6.776099 7.968609 7.066416 8.861348 7.144839 33 H 5.741014 7.650191 7.229981 11.269620 8.082843 34 H 2.448336 4.198275 3.183708 7.098944 3.787536 35 H 2.120210 4.266230 4.331740 9.798993 5.703153 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820736 2.742279 2.723915 4.581858 2.158092 38 H 6.859420 5.066809 4.644552 2.672308 3.401577 39 H 6.183861 5.870727 4.631891 2.673249 3.401377 40 H 3.783050 4.021845 2.686339 4.590883 2.147741 41 H 4.900821 7.148290 6.294730 9.783826 6.925962 42 H 7.639238 10.054337 9.631251 13.935239 10.622325 43 H 6.509882 8.772621 8.658958 13.615401 9.865337 44 H 3.390314 5.162794 5.012910 9.863205 6.125599 45 H 2.567137 3.953432 3.546072 8.109780 4.479575 46 H 2.769494 4.793354 4.199245 8.596887 5.102591 47 H 2.685394 4.465258 4.391485 9.444844 5.586450 48 H 3.436861 5.699090 5.407459 10.257654 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034615 9.074357 9.030402 7.929609 6.722173 27 C 8.706924 9.614759 9.372730 8.158660 7.075332 28 C 10.087046 10.996351 10.732075 9.497189 8.436731 29 C 10.841957 11.850228 11.712322 10.532906 9.391940 30 C 10.318006 11.425049 11.449079 10.364565 9.136102 31 C 8.964117 10.093789 10.177017 9.143569 7.884604 32 H 7.911670 8.349612 8.073628 7.316465 6.821213 33 H 9.087936 10.044838 10.102576 9.209331 8.161369 34 H 5.111342 6.001106 5.843990 4.730820 3.544372 35 H 6.797345 8.065862 8.394495 7.543126 6.170678 36 H 2.929064 4.246121 5.260300 5.270811 4.274890 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269369 9.062961 8.689304 7.422374 6.439936 42 H 11.918769 12.916356 12.750168 11.550381 10.430795 43 H 11.041116 12.200253 12.307976 11.270244 10.009310 44 H 7.080226 8.232717 8.543675 7.774541 6.545526 45 H 5.411025 6.505210 6.800829 6.088205 4.905733 46 H 6.455767 7.444919 7.324915 6.171404 4.940120 47 H 6.781056 7.939151 8.094405 7.132356 5.818852 48 H 7.837402 8.942197 8.944742 7.837507 6.554510 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634999 5.624306 6.446028 7.207840 7.217150 33 H 3.157135 3.669704 4.074474 4.071754 3.605424 34 H 3.200747 3.616817 4.999347 5.880458 5.636595 35 H 2.761572 4.036355 4.988121 5.044749 4.092805 36 H 7.308945 8.320420 9.602258 10.029069 9.213602 37 H 8.333522 9.146167 10.511887 11.152762 10.504703 38 H 10.049780 10.635851 12.019142 12.842945 12.371301 39 H 8.154104 8.199385 9.485656 10.614078 10.587012 40 H 5.908069 6.144731 7.484230 8.489258 8.325860 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736719 3.983699 4.915471 4.970129 4.035675 45 H 3.460783 4.488899 5.708140 6.128151 5.421871 46 H 3.319667 3.649489 4.729388 5.435572 5.219399 47 H 4.008629 4.724911 5.635374 5.959178 5.407614 48 H 2.672428 3.194762 3.928532 4.238822 3.853473 31 32 33 34 35 31 C 0.000000 32 H 6.478637 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004046 4.964409 0.000000 35 H 2.826507 7.126598 4.787634 3.488939 0.000000 36 H 7.858780 8.777921 8.578523 5.238602 5.210598 37 H 9.129115 8.372633 9.263845 5.639278 6.806684 38 H 11.024716 9.101928 10.881035 7.023371 8.932362 39 H 9.441574 7.363893 9.483465 5.015642 8.082005 40 H 7.132738 6.461739 7.580549 2.761109 5.632127 41 H 3.363317 5.285651 4.228043 3.181218 4.520389 42 H 3.383823 7.987979 4.836144 6.933094 6.051106 43 H 2.132349 8.003800 4.109339 6.554703 4.561183 44 H 2.796546 5.157872 2.684940 3.642906 2.565388 45 H 4.097461 4.597675 3.787437 2.557339 3.027411 46 H 4.243292 7.408113 6.250039 2.659246 3.059987 47 H 4.430732 8.591758 6.841200 3.889466 2.515438 48 H 3.071868 7.889221 5.747737 3.759648 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316754 0.000000 38 H 4.708820 2.456550 0.000000 39 H 6.282364 4.951177 4.297158 0.000000 40 H 4.743934 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819912 10.106380 7.360427 5.463394 42 H 11.090382 12.235053 13.914233 11.590653 9.507913 43 H 9.719743 11.143886 13.114578 11.545637 9.241579 44 H 6.058484 7.090700 9.037132 8.289093 6.108361 45 H 4.861929 5.513485 7.321472 6.658248 4.598145 46 H 5.801113 6.886457 8.469201 6.398373 4.060880 47 H 5.352402 6.962315 8.867703 7.551800 5.161332 48 H 6.692311 8.111155 9.929705 8.105158 5.719213 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969109 4.509650 0.000000 45 H 4.571750 7.185848 6.067297 1.770541 0.000000 46 H 3.490880 6.389650 6.052979 4.763500 4.409065 47 H 4.893815 6.872693 5.986166 4.913117 4.827655 48 H 3.557317 5.134209 4.548544 4.419578 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724440 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754790795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000012 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000015 0.000000332 0.000000014 2 9 0.000000294 0.000000818 0.000000450 3 9 -0.000000049 0.000000591 0.000000079 4 8 -0.000000046 0.000000067 -0.000000042 5 7 0.000000360 -0.000000175 0.000000475 6 7 0.000000396 -0.000000324 0.000000335 7 7 0.000000744 -0.000000304 0.000000696 8 7 -0.000000120 -0.000000033 -0.000000222 9 7 -0.000000492 -0.000001653 -0.000000835 10 6 0.000000543 -0.000000398 0.000000378 11 6 0.000000620 0.000000027 0.000000549 12 6 0.000000307 0.000000146 0.000000332 13 6 0.000000069 0.000000276 0.000000096 14 6 -0.000000082 0.000000428 0.000000058 15 6 -0.000000305 0.000000636 -0.000000160 16 6 -0.000000176 0.000000267 -0.000000066 17 6 -0.000000200 0.000000014 -0.000000124 18 6 -0.000000181 -0.000000187 -0.000000205 19 6 -0.000000456 -0.000001394 -0.000000743 20 6 -0.000000224 -0.000000511 -0.000000292 21 6 -0.000000191 -0.000000682 -0.000000325 22 6 -0.000000228 -0.000000992 -0.000000487 23 6 -0.000000373 -0.000001099 -0.000000594 24 6 -0.000000403 -0.000000934 -0.000000549 25 6 -0.000000314 -0.000000641 -0.000000474 26 6 0.000000093 0.000000505 0.000000183 27 6 0.000000008 0.000000450 0.000000097 28 6 0.000000048 0.000000635 0.000000183 29 6 0.000000146 0.000000907 0.000000334 30 6 0.000000238 0.000000957 0.000000427 31 6 0.000000196 0.000000756 0.000000388 32 1 0.000000539 -0.000000716 0.000000416 33 1 0.000000576 0.000000244 0.000000617 34 1 -0.000000092 -0.000000089 -0.000000095 35 1 0.000000037 0.000000635 0.000000157 36 1 -0.000000126 -0.000000069 -0.000000150 37 1 -0.000000116 -0.000000602 -0.000000245 38 1 -0.000000230 -0.000001130 -0.000000472 39 1 -0.000000490 -0.000001003 -0.000000687 40 1 -0.000000371 -0.000000472 -0.000000483 41 1 -0.000000077 0.000000245 -0.000000028 42 1 0.000000167 0.000001054 0.000000383 43 1 0.000000318 0.000001162 0.000000557 44 1 0.000000392 0.000000317 0.000000475 45 1 0.000000298 -0.000000026 0.000000292 46 1 -0.000000394 0.000000436 -0.000000311 47 1 -0.000000387 0.000000734 -0.000000252 48 1 -0.000000283 0.000000793 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001653 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000023 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 36 64 DE= -2.27D-11 DEPred=-4.97D-11 R= 4.57D-01 Trust test= 4.57D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00220 0.00295 0.00377 0.00413 0.00722 Eigenvalues --- 0.00906 0.00991 0.01233 0.01460 0.01648 Eigenvalues --- 0.01812 0.01887 0.02034 0.02112 0.02125 Eigenvalues --- 0.02175 0.02186 0.02214 0.02221 0.02230 Eigenvalues --- 0.02237 0.02241 0.02259 0.02264 0.02272 Eigenvalues --- 0.02289 0.02298 0.02308 0.02340 0.02449 Eigenvalues --- 0.02455 0.02520 0.02697 0.03282 0.04426 Eigenvalues --- 0.04776 0.04951 0.05166 0.05428 0.05524 Eigenvalues --- 0.05612 0.05979 0.06688 0.06902 0.07233 Eigenvalues --- 0.07418 0.08494 0.08565 0.09571 0.12569 Eigenvalues --- 0.15238 0.15575 0.15779 0.15951 0.15972 Eigenvalues --- 0.15984 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16033 0.16062 0.16267 0.17335 0.17567 Eigenvalues --- 0.18982 0.19295 0.20832 0.22030 0.22117 Eigenvalues --- 0.22802 0.22968 0.23194 0.23263 0.23782 Eigenvalues --- 0.24053 0.24228 0.24634 0.24828 0.24965 Eigenvalues --- 0.25003 0.25185 0.25766 0.25955 0.26729 Eigenvalues --- 0.27528 0.29305 0.29607 0.30327 0.30864 Eigenvalues --- 0.32899 0.33641 0.34071 0.34559 0.34692 Eigenvalues --- 0.34753 0.34933 0.34997 0.35150 0.35500 Eigenvalues --- 0.35536 0.35569 0.35598 0.35613 0.35691 Eigenvalues --- 0.35813 0.35977 0.36067 0.36306 0.36584 Eigenvalues --- 0.38612 0.40225 0.40471 0.42386 0.42714 Eigenvalues --- 0.43239 0.43638 0.45949 0.46120 0.46170 Eigenvalues --- 0.46859 0.47286 0.47449 0.47592 0.47875 Eigenvalues --- 0.48505 0.49130 0.49908 0.51335 0.52109 Eigenvalues --- 0.52621 0.53049 0.54005 0.55806 0.59872 Eigenvalues --- 0.64125 0.67249 1.30522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.06645890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20235799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 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0.00000 0.00000 0.00000 -3.12619 D102 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D103 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 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 0.000014 0.000004 NO Predicted change in Energy=-4.141177D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977022 7.926734 6.671587 2 9 0 -1.995466 10.816308 2.821825 3 9 0 2.361770 9.384827 -0.060054 4 8 0 1.085291 8.420432 4.463549 5 7 0 1.126596 11.194099 5.091347 6 7 0 2.136252 10.915668 5.946918 7 7 0 2.712338 12.610404 4.572618 8 7 0 -0.491016 7.381831 6.489713 9 7 0 3.766949 4.254457 11.993179 10 6 0 3.059206 11.788171 5.596778 11 6 0 1.491650 12.203722 4.282784 12 6 0 -0.102508 10.427935 5.113349 13 6 0 -0.055458 9.191600 4.176692 14 6 0 -1.349973 8.337175 4.372016 15 6 0 -1.364818 7.114939 3.443276 16 6 0 -1.476357 7.878740 5.801884 17 6 0 -2.193040 7.230488 8.033374 18 6 0 -0.873618 7.014388 7.765430 19 6 0 2.984416 4.723191 11.281001 20 6 0 0.121736 6.432067 8.682925 21 6 0 -0.114331 6.373235 10.060588 22 6 0 0.817863 5.811668 10.914937 23 6 0 2.013775 5.303449 10.398948 24 6 0 2.264841 5.364370 9.025758 25 6 0 1.323524 5.925107 8.179369 26 6 0 0.066494 9.650690 2.727066 27 6 0 1.175784 9.299302 1.962185 28 6 0 1.278314 9.739978 0.654530 29 6 0 0.313156 10.529159 0.055917 30 6 0 -0.798745 10.887133 0.807617 31 6 0 -0.898472 10.445645 2.113518 32 1 0 4.014125 11.838622 6.100856 33 1 0 0.844493 12.606665 3.517235 34 1 0 0.922076 7.982239 5.321104 35 1 0 -2.207827 8.970856 4.138297 36 1 0 -2.743234 7.005162 8.934099 37 1 0 -1.027573 6.784288 10.475239 38 1 0 0.628390 5.772061 11.981171 39 1 0 3.192643 4.970626 8.627385 40 1 0 1.512971 5.967320 7.114083 41 1 0 1.952778 8.684011 2.394448 42 1 0 0.432507 10.852802 -0.970793 43 1 0 -1.588970 11.502892 0.395277 44 1 0 -0.928836 11.082245 4.836472 45 1 0 -0.243742 10.104467 6.143916 46 1 0 -0.480509 6.499506 3.616455 47 1 0 -2.253851 6.508294 3.627320 48 1 0 -1.373931 7.424043 2.396774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912612 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649898 4.233975 4.798171 0.000000 5 N 5.478368 3.878237 5.597862 2.844129 0.000000 6 N 5.966946 5.181425 6.203068 3.087249 1.352380 7 N 7.662326 5.333617 5.655872 4.496114 2.188510 8 N 2.551514 5.245226 7.419557 2.769255 4.370982 9 N 9.342703 12.664006 13.174812 9.013432 10.137327 10 C 7.245823 5.847613 6.185647 4.064753 2.084073 11 C 6.630840 4.027319 5.250097 3.809342 1.344015 12 C 4.116666 2.997533 5.824504 2.421400 1.448513 13 C 4.044740 2.870360 4.881634 1.406520 2.498769 14 C 2.846713 2.994304 5.875190 2.438406 3.848747 15 C 3.698677 3.805792 5.595817 2.957753 5.055970 16 C 1.735132 4.216578 7.166717 2.940512 4.274557 17 C 1.718676 6.329090 9.533680 4.990699 5.948590 18 C 2.540310 6.336590 8.793459 4.088607 5.349912 19 C 8.188292 11.553482 12.277543 7.984605 9.145270 20 C 3.985199 7.619489 9.496117 4.762895 6.048647 21 C 4.700392 8.699382 10.845652 6.079223 7.033775 22 C 6.072946 9.922686 11.644808 6.964020 7.935999 23 C 6.758912 10.192076 11.232519 6.768059 7.978564 24 C 6.291657 9.293149 9.936069 5.616458 7.124671 25 C 4.977410 7.977645 8.996428 4.482267 6.110396 26 C 5.272026 2.370511 3.620362 2.359418 3.015917 27 C 6.427146 3.618994 2.345918 2.652814 3.658460 28 C 7.589514 4.071031 1.345600 4.035726 4.671492 29 C 7.833581 3.614200 2.349418 4.946731 5.143869 30 C 6.920621 2.343969 3.605362 4.795836 4.706539 31 C 5.607252 1.357382 4.059424 3.682316 3.678118 32 H 8.031484 6.921875 6.834340 4.789871 3.126075 33 H 6.815839 3.428460 5.047709 4.298609 2.133718 34 H 4.126724 4.773929 5.744288 0.976757 3.226556 35 H 2.845947 2.276815 6.219224 3.354606 4.119404 36 H 2.454162 7.241815 10.612195 6.053628 6.876738 37 H 4.424172 8.704525 11.368503 6.578874 7.285134 38 H 6.770028 10.780661 12.690460 7.983562 8.781593 39 H 7.115369 9.736170 9.779935 5.803415 7.450083 40 H 4.918856 7.365140 7.991749 3.636756 5.617826 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865255 4.503370 2.589682 5.989543 6.111284 43 H 7.355791 2.554364 4.505760 5.762298 5.433482 44 H 4.185686 2.295043 6.138834 3.358725 2.074192 45 H 3.534370 3.822504 6.767261 2.725057 2.042799 46 H 4.195639 4.643416 5.469950 2.619018 5.176611 47 H 3.435478 4.390282 6.570778 3.937692 5.960500 48 H 4.593106 3.474829 4.882227 3.363349 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436797 6.424539 0.000000 9 N 9.142657 11.224918 7.628818 0.000000 10 C 1.317460 1.358414 5.728633 9.908163 0.000000 11 C 2.200894 1.318890 5.661460 11.305662 2.087221 12 C 2.438189 3.602627 3.365124 10.020808 3.475684 13 C 3.302984 4.416522 2.969013 10.004182 4.296505 14 C 4.613319 5.899415 2.476919 10.046572 5.731516 15 C 5.742060 6.935326 3.180494 10.373921 6.785916 16 C 4.721749 6.437771 1.300355 8.885934 5.991414 17 C 6.056123 8.061207 2.302755 7.749728 7.368552 18 C 5.252265 7.373501 1.381613 6.857546 6.554323 19 C 8.216970 10.357826 6.488716 1.157267 9.068072 20 C 5.625539 7.859879 2.467326 5.383989 6.844040 21 C 6.528484 8.775543 3.729653 4.825812 7.701848 22 C 7.243631 9.488775 4.874545 3.504942 8.308130 23 C 7.164676 9.371537 5.086823 2.591443 8.136669 24 C 6.349229 8.516791 4.253989 3.506255 7.324899 25 C 5.527212 7.722089 2.875680 4.827685 6.637611 26 C 4.031317 4.377951 4.429001 11.343436 4.664804 27 C 4.406045 4.487622 5.191669 11.523256 4.790825 28 C 5.488868 5.064304 6.537641 12.839362 5.638482 29 C 6.178751 5.521616 7.207364 13.921164 6.310867 30 C 5.918398 5.428867 6.683416 13.782407 6.215441 31 C 4.911764 4.875582 5.357617 12.558052 5.440468 32 H 2.098082 2.150770 6.349054 9.607295 1.080977 33 H 3.229779 2.145388 6.157767 12.253234 3.146329 34 H 3.235873 5.018484 1.929498 8.155136 4.373607 35 H 5.091603 6.135386 3.316866 10.938078 6.148663 36 H 6.929985 8.955697 3.345055 7.701093 8.226979 37 H 6.898100 9.097884 4.065633 5.629531 8.095677 38 H 8.071093 10.295262 5.830998 3.486233 9.102906 39 H 6.606390 8.662450 4.894170 3.488738 7.461990 40 H 5.122197 7.213049 2.531135 5.640913 6.210906 41 H 4.199285 4.553890 4.943581 10.726034 4.595096 42 H 7.124705 6.246295 8.280078 14.923848 7.134946 43 H 6.711395 6.097377 7.438467 14.687989 6.981585 44 H 3.264292 3.957655 4.076513 10.949318 4.120786 45 H 2.522148 4.181759 2.755624 9.193592 3.747490 46 H 5.637463 6.960718 3.005697 9.656637 6.664926 47 H 6.639163 7.924163 3.473319 10.550706 7.744961 48 H 6.092319 6.951994 4.187298 11.338690 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387872 1.551793 0.000000 14 C 4.799268 2.544999 1.563318 0.000000 15 C 5.895753 3.918994 2.562195 1.535135 0.000000 16 C 5.460971 2.976564 2.526619 1.506870 2.481706 17 C 7.237190 4.808382 4.825890 3.916766 4.665652 18 C 6.682253 4.390950 4.276527 3.673137 4.351139 19 C 10.351895 8.950594 8.926294 8.920868 9.277188 20 C 7.385791 5.362753 5.287018 4.937540 5.489087 21 C 8.364017 6.396554 6.524330 6.143592 6.775151 22 C 9.235681 7.470972 7.588846 7.340812 7.892296 23 C 9.235467 7.660063 7.623380 7.539377 7.942151 24 C 8.358850 6.822827 6.598858 6.600134 6.884985 25 C 7.391390 5.631119 5.347242 5.240381 5.574357 26 C 3.311994 2.515356 1.525467 2.537235 2.998607 27 C 3.731033 3.582971 2.536060 3.621108 3.663295 28 C 4.390874 4.718159 3.805955 4.763975 4.653395 29 C 4.696745 5.075495 4.348072 5.118546 5.093790 30 C 4.365329 4.385765 3.844213 4.417135 4.636441 31 C 3.675491 3.103685 2.557340 3.122549 3.616536 32 H 3.130745 4.462273 5.222130 6.634951 7.636029 33 H 1.080389 2.862037 3.592695 4.875949 5.919930 34 H 4.384455 2.659767 1.930753 2.487761 3.083558 35 H 4.915122 2.739739 2.163999 1.091829 2.153636 36 H 8.160515 5.769483 5.885370 4.952579 5.662264 37 H 8.606001 6.548418 6.812625 6.305928 7.047806 38 H 10.068596 8.329366 8.548145 8.270003 8.869715 39 H 8.607358 7.279333 6.940854 7.076523 7.227968 40 H 6.849045 5.148766 4.635107 4.618614 4.803491 41 H 4.020798 3.828563 2.732591 3.865131 3.816866 42 H 5.526920 6.122380 5.430866 6.168568 6.056897 43 H 5.009401 5.062145 4.689651 5.088550 5.347399 44 H 2.724525 1.089772 2.184637 2.815757 4.227363 45 H 3.298829 1.089333 2.176866 2.736183 4.181811 46 H 6.072190 4.220916 2.782428 2.168840 1.091215 47 H 6.848088 4.711702 3.512103 2.171721 1.091911 48 H 5.883359 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473644 4.226723 0.000000 21 C 4.717862 3.027460 2.501069 3.716758 1.398980 22 C 5.973236 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933552 3.763099 2.452553 2.418762 25 C 4.160342 3.753873 2.487029 3.717968 1.398167 26 C 3.869716 6.254580 5.763593 10.293897 6.770143 27 C 4.878026 7.244881 6.564947 10.538134 7.382438 28 C 6.127616 8.532009 7.913568 11.874376 8.759856 29 C 6.575958 8.988998 8.555621 12.916943 9.552386 30 C 5.869607 8.217461 7.963349 12.727854 9.094799 31 C 4.530673 6.859871 6.611978 11.483294 7.765742 32 H 6.776093 7.968590 7.066405 8.861352 7.144831 33 H 5.741014 7.650189 7.229981 11.269627 8.082846 34 H 2.448335 4.198272 3.183706 7.098944 3.787534 35 H 2.120210 4.266231 4.331741 9.798993 5.703154 36 H 3.489827 1.079255 2.204844 6.597069 2.932504 37 H 4.820734 2.742283 2.723915 4.581859 2.158092 38 H 6.859419 5.066811 4.644553 2.672308 3.401577 39 H 6.183862 5.870725 4.631891 2.673248 3.401377 40 H 3.783051 4.021842 2.686339 4.590884 2.147741 41 H 4.900821 7.148288 6.294728 9.783823 6.925959 42 H 7.639238 10.054337 9.631250 13.935237 10.622323 43 H 6.509882 8.772620 8.658958 13.615403 9.865338 44 H 3.390317 5.162793 5.012914 9.863218 6.125608 45 H 2.567135 3.953425 3.546074 8.109795 4.479583 46 H 2.769494 4.793357 4.199242 8.596875 5.102584 47 H 2.685395 4.465263 4.391483 9.444832 5.586444 48 H 3.436861 5.699093 5.407457 10.257644 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034610 9.074353 9.030403 7.929615 6.722179 27 C 8.706917 9.614752 9.372728 8.158664 7.075337 28 C 10.087039 10.996344 10.732072 9.497191 8.436734 29 C 10.841951 11.850223 11.712320 10.532909 9.391944 30 C 10.318002 11.425046 11.449080 10.364570 9.136107 31 C 8.964113 10.093787 10.177019 9.143575 7.884610 32 H 7.911642 8.349589 8.073628 7.316487 6.821232 33 H 9.087929 10.044834 10.102582 9.209346 8.161383 34 H 5.111335 6.001100 5.843990 4.730826 3.544380 35 H 6.797345 8.065862 8.394496 7.543128 6.170680 36 H 2.929068 4.246123 5.260299 5.270808 4.274887 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269361 9.062953 8.689300 7.422376 6.439939 42 H 11.918764 12.916351 12.750167 11.550384 10.430798 43 H 11.041113 12.200251 12.307977 11.270249 10.009316 44 H 7.080225 8.232721 8.543687 7.774561 6.545546 45 H 5.411022 6.505211 6.800842 6.088228 4.905756 46 H 6.455763 7.444913 7.324904 6.171388 4.940106 47 H 6.781056 7.939148 8.094395 7.132339 5.818836 48 H 7.837400 8.942193 8.944733 7.837495 6.554500 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635006 5.624315 6.446040 7.207854 7.217162 33 H 3.157125 3.669684 4.074454 4.071741 3.605419 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761572 4.036355 4.988122 5.044749 4.092805 36 H 7.308943 8.320419 9.602257 10.029068 9.213601 37 H 8.333512 9.146156 10.511877 11.152753 10.504695 38 H 10.049773 10.635842 12.019133 12.842937 12.371296 39 H 8.154114 8.199393 9.485662 10.614085 10.587021 40 H 5.908081 6.144741 7.484239 8.489266 8.325869 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736718 3.983697 4.915469 4.970126 4.035674 45 H 3.460783 4.488899 5.708140 6.128151 5.421870 46 H 3.319667 3.649490 4.729389 5.435572 5.219398 47 H 4.008629 4.724912 5.635375 5.959178 5.407614 48 H 2.672428 3.194763 3.928533 4.238823 3.853473 31 32 33 34 35 31 C 0.000000 32 H 6.478647 0.000000 33 H 3.111005 4.160716 0.000000 34 H 4.435242 5.004045 4.964401 0.000000 35 H 2.826507 7.126598 4.787638 3.488938 0.000000 36 H 7.858779 8.777899 8.578522 5.238598 5.210598 37 H 9.129106 8.372589 9.263829 5.639266 6.806682 38 H 11.024711 9.101893 10.881025 7.023362 8.932361 39 H 9.441584 7.363936 9.483487 5.015653 8.082007 40 H 7.132748 6.461778 7.580572 2.761128 5.632129 41 H 3.363317 5.285658 4.228021 3.181218 4.520390 42 H 3.383823 7.987994 4.836131 6.933094 6.051106 43 H 2.132349 8.003813 4.109340 6.554703 4.561183 44 H 2.796544 5.157872 2.684946 3.642909 2.565391 45 H 4.097460 4.597672 3.787440 2.557343 3.027409 46 H 4.243292 7.408114 6.250029 2.659243 3.059987 47 H 4.430731 8.591757 6.841197 3.889464 2.515438 48 H 3.071868 7.889225 5.747730 3.759646 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316763 0.000000 38 H 4.708824 2.456551 0.000000 39 H 6.282360 4.951177 4.297158 0.000000 40 H 4.743929 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819899 10.106369 7.360435 5.463405 42 H 11.090382 12.235044 13.914225 11.590659 9.507921 43 H 9.719742 11.143879 13.114573 11.545646 9.241588 44 H 6.058482 7.090690 9.037131 8.289120 6.108388 45 H 4.861921 5.513469 7.321468 6.658279 4.598179 46 H 5.801116 6.886457 8.469197 6.398354 4.060860 47 H 5.352409 6.962321 8.867703 7.551779 5.161309 48 H 6.692314 8.111155 9.929702 8.105144 5.719200 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474227 5.969106 4.509649 0.000000 45 H 4.571751 7.185847 6.067296 1.770541 0.000000 46 H 3.490881 6.389651 6.052979 4.763501 4.409065 47 H 4.893817 6.872694 5.986166 4.913119 4.827654 48 H 3.557319 5.134210 4.548543 4.419579 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301518 0.0724440 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4755169173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3001 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2783 368. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000085 0.000000357 0.000000015 2 9 0.000000294 0.000000833 0.000000471 3 9 -0.000000036 0.000000569 0.000000064 4 8 -0.000000054 0.000000038 -0.000000043 5 7 0.000000484 0.000000078 0.000000352 6 7 0.000000506 -0.000000523 0.000000357 7 7 0.000000499 -0.000000202 0.000000589 8 7 -0.000000160 -0.000000037 -0.000000173 9 7 -0.000000384 -0.000001707 -0.000000730 10 6 0.000000548 -0.000000529 0.000000454 11 6 0.000000526 0.000000064 0.000000548 12 6 0.000000260 0.000000098 0.000000307 13 6 0.000000057 0.000000247 0.000000129 14 6 -0.000000039 0.000000477 0.000000028 15 6 -0.000000300 0.000000614 -0.000000182 16 6 -0.000000079 0.000000247 -0.000000044 17 6 -0.000000069 -0.000000019 -0.000000181 18 6 -0.000000190 -0.000000213 -0.000000109 19 6 -0.000000726 -0.000001238 -0.000000988 20 6 -0.000000243 -0.000000484 -0.000000429 21 6 -0.000000197 -0.000000747 -0.000000311 22 6 -0.000000142 -0.000001074 -0.000000510 23 6 -0.000000260 -0.000001151 -0.000000520 24 6 -0.000000415 -0.000000890 -0.000000421 25 6 -0.000000307 -0.000000592 -0.000000444 26 6 0.000000079 0.000000504 0.000000212 27 6 0.000000018 0.000000428 0.000000102 28 6 0.000000021 0.000000655 0.000000173 29 6 0.000000153 0.000000905 0.000000330 30 6 0.000000239 0.000000974 0.000000438 31 6 0.000000214 0.000000764 0.000000344 32 1 0.000000601 -0.000000731 0.000000434 33 1 0.000000636 0.000000237 0.000000744 34 1 -0.000000095 -0.000000074 -0.000000126 35 1 0.000000026 0.000000644 0.000000165 36 1 -0.000000147 -0.000000061 -0.000000146 37 1 -0.000000147 -0.000000630 -0.000000241 38 1 -0.000000261 -0.000001144 -0.000000501 39 1 -0.000000496 -0.000000958 -0.000000696 40 1 -0.000000357 -0.000000448 -0.000000464 41 1 -0.000000083 0.000000232 -0.000000034 42 1 0.000000167 0.000001054 0.000000388 43 1 0.000000327 0.000001165 0.000000566 44 1 0.000000411 0.000000313 0.000000479 45 1 0.000000287 -0.000000014 0.000000288 46 1 -0.000000399 0.000000445 -0.000000309 47 1 -0.000000399 0.000000729 -0.000000248 48 1 -0.000000285 0.000000793 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001707 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000061 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 36 65 DE= -6.91D-11 DEPred=-4.14D-12 R= 1.67D+01 Trust test= 1.67D+01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00293 0.00380 0.00539 0.00696 Eigenvalues --- 0.00886 0.01011 0.01258 0.01458 0.01651 Eigenvalues --- 0.01813 0.01891 0.02031 0.02113 0.02125 Eigenvalues --- 0.02175 0.02186 0.02214 0.02221 0.02230 Eigenvalues --- 0.02237 0.02243 0.02260 0.02265 0.02273 Eigenvalues --- 0.02290 0.02298 0.02309 0.02346 0.02452 Eigenvalues --- 0.02461 0.02527 0.02685 0.03285 0.04435 Eigenvalues --- 0.04800 0.04983 0.05192 0.05422 0.05528 Eigenvalues --- 0.05612 0.05972 0.06692 0.06913 0.07331 Eigenvalues --- 0.07996 0.08499 0.08625 0.09596 0.12581 Eigenvalues --- 0.15335 0.15611 0.15774 0.15947 0.15982 Eigenvalues --- 0.15987 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16033 0.16052 0.16282 0.17386 0.17586 Eigenvalues --- 0.18998 0.19331 0.20793 0.22030 0.22198 Eigenvalues --- 0.22696 0.22926 0.23084 0.23295 0.23745 Eigenvalues --- 0.23941 0.24186 0.24608 0.24844 0.24956 Eigenvalues --- 0.25003 0.25179 0.25751 0.25944 0.26685 Eigenvalues --- 0.27624 0.29278 0.29607 0.30344 0.30896 Eigenvalues --- 0.32914 0.33658 0.34110 0.34568 0.34700 Eigenvalues --- 0.34755 0.34934 0.35016 0.35164 0.35505 Eigenvalues --- 0.35536 0.35570 0.35598 0.35613 0.35685 Eigenvalues --- 0.35823 0.35974 0.36070 0.36320 0.36581 Eigenvalues --- 0.38682 0.40297 0.40505 0.42418 0.42742 Eigenvalues --- 0.43344 0.43714 0.45846 0.46113 0.46266 Eigenvalues --- 0.46877 0.47288 0.47455 0.47618 0.47911 Eigenvalues --- 0.48514 0.49223 0.49952 0.51357 0.52173 Eigenvalues --- 0.52607 0.53058 0.54012 0.55789 0.59922 Eigenvalues --- 0.64247 0.67257 1.30610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-9.00624505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94774580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 -0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93295 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90820 0.00000 0.00000 -0.00000 -0.00000 1.90820 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14092 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A44 2.24489 -0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10769 A52 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07757 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 -0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 -0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 A85 3.14235 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11358 -0.00000 0.00000 -0.00000 -0.00000 3.11358 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25993 -0.00000 0.00000 -0.00001 -0.00001 1.25992 D6 -0.84859 -0.00000 0.00000 -0.00001 -0.00001 -0.84859 D7 -2.94678 0.00000 0.00000 -0.00001 -0.00001 -2.94679 D8 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 0.00000 0.00000 0.00000 3.11698 D10 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D11 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D12 -3.11483 0.00000 0.00000 -0.00000 -0.00000 -3.11484 D13 0.03518 0.00000 0.00000 -0.00000 -0.00000 0.03518 D14 -1.56592 0.00000 0.00000 0.00002 0.00002 -1.56591 D15 2.57478 0.00000 0.00000 0.00002 0.00002 2.57479 D16 0.53457 0.00000 0.00000 0.00002 0.00002 0.53459 D17 1.54399 0.00000 0.00000 0.00002 0.00002 1.54401 D18 -0.59850 0.00000 0.00000 0.00002 0.00002 -0.59848 D19 -2.63870 0.00000 0.00000 0.00002 0.00002 -2.63868 D20 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13543 -0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00179 0.00000 0.00000 -0.00000 -0.00000 0.00179 D25 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D26 -0.00713 0.00000 0.00000 -0.00000 -0.00000 -0.00713 D27 -3.12025 0.00000 0.00000 0.00000 0.00000 -3.12025 D28 0.01279 0.00000 0.00000 0.00000 0.00000 0.01279 D29 -3.14122 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3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 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 0.000029 0.000004 NO Predicted change in Energy=-2.670507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977028 7.926717 6.671580 2 9 0 -1.995454 10.816324 2.821841 3 9 0 2.361755 9.384816 -0.060066 4 8 0 1.085290 8.420414 4.463540 5 7 0 1.126612 11.194089 5.091341 6 7 0 2.136287 10.915642 5.946884 7 7 0 2.712340 12.610406 4.572606 8 7 0 -0.491018 7.381832 6.489715 9 7 0 3.766950 4.254490 11.993198 10 6 0 3.059232 11.788153 5.596742 11 6 0 1.491646 12.203729 4.282792 12 6 0 -0.102492 10.427924 5.113355 13 6 0 -0.055455 9.191593 4.176691 14 6 0 -1.349975 8.337176 4.372017 15 6 0 -1.364831 7.114944 3.443272 16 6 0 -1.476359 7.878737 5.801883 17 6 0 -2.193048 7.230471 8.033367 18 6 0 -0.873623 7.014381 7.765429 19 6 0 2.984416 4.723216 11.281016 20 6 0 0.121731 6.432065 8.682927 21 6 0 -0.114357 6.373199 10.060586 22 6 0 0.817839 5.811640 10.914938 23 6 0 2.013774 5.303465 10.398959 24 6 0 2.264860 5.364420 9.025774 25 6 0 1.323541 5.925148 8.179381 26 6 0 0.066495 9.650688 2.727067 27 6 0 1.175779 9.299293 1.962180 28 6 0 1.278306 9.739974 0.654526 29 6 0 0.313152 10.529166 0.055920 30 6 0 -0.798742 10.887147 0.807627 31 6 0 -0.898467 10.445654 2.113527 32 1 0 4.014162 11.838595 6.100800 33 1 0 0.844471 12.606686 3.517266 34 1 0 0.922077 7.982225 5.321098 35 1 0 -2.207825 8.970865 4.138302 36 1 0 -2.743245 7.005140 8.934089 37 1 0 -1.027617 6.784217 10.475230 38 1 0 0.628348 5.772006 11.981168 39 1 0 3.192680 4.970710 8.627409 40 1 0 1.513006 5.967388 7.114099 41 1 0 1.952769 8.683994 2.394436 42 1 0 0.432501 10.852812 -0.970789 43 1 0 -1.588964 11.502915 0.395293 44 1 0 -0.928822 11.082237 4.836489 45 1 0 -0.243715 10.104451 6.143921 46 1 0 -0.480527 6.499504 3.616447 47 1 0 -2.253868 6.508305 3.627317 48 1 0 -1.373945 7.424052 2.396772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912617 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649903 4.233975 4.798171 0.000000 5 N 5.478387 3.878225 5.597860 2.844136 0.000000 6 N 5.966980 5.181413 6.203040 3.087242 1.352380 7 N 7.662345 5.333594 5.655882 4.496134 2.188510 8 N 2.551514 5.245223 7.419560 2.769257 4.370981 9 N 9.342703 12.663995 13.174824 9.013433 10.137309 10 C 7.245853 5.847595 6.185627 4.064758 2.084073 11 C 6.630851 4.027299 5.250121 3.809366 1.344015 12 C 4.116680 2.997532 5.824506 2.421400 1.448513 13 C 4.044746 2.870360 4.881634 1.406520 2.498770 14 C 2.846712 2.994305 5.875188 2.438405 3.848748 15 C 3.698666 3.805796 5.595814 2.957751 5.055971 16 C 1.735132 4.216578 7.166717 2.940514 4.274562 17 C 1.718676 6.329091 9.533682 4.990704 5.948607 18 C 2.540310 6.336588 8.793463 4.088611 5.349920 19 C 8.188292 11.553472 12.277555 7.984606 9.145256 20 C 3.985199 7.619484 9.496123 4.762899 6.048648 21 C 4.700390 8.699386 10.845669 6.079240 7.033802 22 C 6.072945 9.922686 11.644826 6.964034 7.936018 23 C 6.758913 10.192068 11.232529 6.768061 7.978553 24 C 6.291660 9.293133 9.936068 5.616446 7.124634 25 C 4.977413 7.977629 8.996425 4.482253 6.110360 26 C 5.272029 2.370511 3.620362 2.359418 3.015912 27 C 6.427147 3.618994 2.345918 2.652814 3.658459 28 C 7.589513 4.071031 1.345600 4.035726 4.671488 29 C 7.833580 3.614200 2.349418 4.946731 5.143861 30 C 6.920622 2.343969 3.605362 4.795836 4.706528 31 C 5.607255 1.357382 4.059424 3.682316 3.678108 32 H 8.031520 6.921857 6.834307 4.789872 3.126075 33 H 6.815839 3.428438 5.047762 4.298640 2.133718 34 H 4.126730 4.773928 5.744288 0.976756 3.226560 35 H 2.845947 2.276816 6.219221 3.354606 4.119402 36 H 2.454161 7.241816 10.612196 6.053635 6.876758 37 H 4.424169 8.704537 11.368527 6.578901 7.285186 38 H 6.770025 10.780665 12.690484 7.983582 8.781626 39 H 7.115373 9.736146 9.779927 5.803391 7.450023 40 H 4.918861 7.365118 7.991735 3.636721 5.617762 41 H 6.570413 4.507546 2.585150 2.259023 3.775766 42 H 8.865254 4.503370 2.589682 5.989543 6.111276 43 H 7.355792 2.554364 4.505760 5.762298 5.433470 44 H 4.185691 2.295043 6.138842 3.358726 2.074191 45 H 3.534394 3.822508 6.767260 2.725053 2.042800 46 H 4.195628 4.643420 5.469948 2.619016 5.176614 47 H 3.435461 4.390285 6.570774 3.937690 5.960502 48 H 4.593096 3.474834 4.882222 3.363347 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436802 6.424546 0.000000 9 N 9.142643 11.224915 7.628819 0.000000 10 C 1.317460 1.358414 5.728642 9.908158 0.000000 11 C 2.200894 1.318890 5.661463 11.305652 2.087221 12 C 2.438190 3.602626 3.365114 10.020784 3.475684 13 C 3.302977 4.416528 2.969011 10.004176 4.296503 14 C 4.613319 5.899418 2.476920 10.046574 5.731518 15 C 5.742056 6.935332 3.180502 10.373939 6.785915 16 C 4.721761 6.437780 1.300355 8.885934 5.991427 17 C 6.056157 8.061228 2.302755 7.749729 7.368586 18 C 5.252286 7.373517 1.381613 6.857547 6.554346 19 C 8.216959 10.357826 6.488717 1.157267 9.068071 20 C 5.625551 7.859891 2.467326 5.383990 6.844057 21 C 6.528531 8.775585 3.729656 4.825812 7.701902 22 C 7.243666 9.488811 4.874547 3.504942 8.308174 23 C 7.164671 9.371541 5.086824 2.591442 8.136673 24 C 6.349185 8.516764 4.253987 3.506255 7.324864 25 C 5.527171 7.722063 2.875678 4.827685 6.637580 26 C 4.031299 4.377949 4.429000 11.343434 4.664789 27 C 4.406022 4.487630 5.191670 11.523261 4.790810 28 C 5.488842 5.064306 6.537643 12.839368 5.638461 29 C 6.178725 5.521605 7.207365 13.921167 6.310841 30 C 5.918376 5.428848 6.683416 13.782405 6.215416 31 C 4.911746 4.875567 5.357615 12.558046 5.440447 32 H 2.098082 2.150770 6.349066 9.607295 1.080977 33 H 3.229779 2.145388 6.157767 12.253224 3.146329 34 H 3.235869 5.018500 1.929501 8.155136 4.373614 35 H 5.091604 6.135381 3.316865 10.938076 6.148662 36 H 6.930026 8.955722 3.345055 7.701095 8.227019 37 H 6.898179 9.097952 4.065639 5.629530 8.095762 38 H 8.071149 10.295315 5.831001 3.486233 9.102972 39 H 6.606314 8.662396 4.894166 3.488739 7.461921 40 H 5.122117 7.212994 2.531130 5.640912 6.210837 41 H 4.199264 4.553909 4.943584 10.726042 4.595087 42 H 7.124679 6.246282 8.280079 14.923852 7.134917 43 H 6.711375 6.097351 7.438466 14.687984 6.981558 44 H 3.264296 3.957650 4.076497 10.949287 4.120785 45 H 2.522155 4.181759 2.755610 9.193558 3.747495 46 H 5.637458 6.960731 3.005708 9.656661 6.664928 47 H 6.639162 7.924168 3.473329 10.550730 7.744963 48 H 6.092309 6.951996 4.187305 11.338709 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387881 1.551794 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895760 3.918994 2.562195 1.535135 0.000000 16 C 5.460975 2.976564 2.526620 1.506870 2.481706 17 C 7.237202 4.808389 4.825894 3.916766 4.665647 18 C 6.682260 4.390947 4.276528 3.673138 4.351142 19 C 10.351888 8.950572 8.926289 8.920870 9.277205 20 C 7.385795 5.362742 5.287017 4.937541 5.489096 21 C 8.364044 6.396564 6.524341 6.143596 6.775154 22 C 9.235702 7.470974 7.588854 7.340815 7.892303 23 C 9.235462 7.660044 7.623376 7.539379 7.942167 24 C 8.358821 6.822789 6.598842 6.600134 6.885007 25 C 7.391363 5.631081 5.347225 5.240381 5.574378 26 C 3.312001 2.515357 1.525467 2.537234 2.998607 27 C 3.731053 3.582972 2.536060 3.621107 3.663293 28 C 4.390890 4.718160 3.805955 4.763973 4.653392 29 C 4.696749 5.075496 4.348072 5.118545 5.093789 30 C 4.365322 4.385766 3.844213 4.417135 4.636442 31 C 3.675484 3.103685 2.557340 3.122549 3.616538 32 H 3.130745 4.462273 5.222126 6.634952 7.636027 33 H 1.080389 2.862036 3.592711 4.875952 5.919943 34 H 4.384471 2.659763 1.930752 2.487763 3.083562 35 H 4.915117 2.739740 2.163999 1.091829 2.153636 36 H 8.160527 5.769492 5.885374 4.952578 5.662257 37 H 8.606050 6.548448 6.812647 6.305935 7.047804 38 H 10.068631 8.329379 8.548158 8.270008 8.869719 39 H 8.607309 7.279279 6.940829 7.076522 7.227995 40 H 6.848993 5.148708 4.635077 4.618611 4.803520 41 H 4.020828 3.828564 2.732591 3.865129 3.816863 42 H 5.526923 6.122382 5.430866 6.168567 6.056896 43 H 5.009386 5.062145 4.689651 5.088550 5.347401 44 H 2.724517 1.089771 2.184636 2.815753 4.227360 45 H 3.298826 1.089333 2.176866 2.736186 4.181813 46 H 6.072205 4.220915 2.782428 2.168840 1.091215 47 H 6.848093 4.711702 3.512103 2.171721 1.091911 48 H 5.883366 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738005 6.606034 5.700285 0.000000 20 C 3.598217 2.533295 1.473643 4.226724 0.000000 21 C 4.717864 3.027456 2.501069 3.716757 1.398980 22 C 5.973237 4.402497 3.771875 2.452088 2.418960 23 C 6.320297 5.196800 4.266119 1.434175 2.792549 24 C 5.541839 4.933555 3.763099 2.452553 2.418762 25 C 4.160342 3.753877 2.487029 3.717968 1.398167 26 C 3.869716 6.254583 5.763595 10.293895 6.770144 27 C 4.878026 7.244884 6.564951 10.538138 7.382443 28 C 6.127616 8.532011 7.913571 11.874383 8.759860 29 C 6.575958 8.988998 8.555623 12.916945 9.552388 30 C 5.869607 8.217462 7.963349 12.727851 9.094799 31 C 4.530673 6.859873 6.611978 11.483289 7.765740 32 H 6.776109 7.968632 7.066434 8.861356 7.144856 33 H 5.741014 7.650189 7.229981 11.269618 8.082844 34 H 2.448338 4.198279 3.183711 7.098944 3.787538 35 H 2.120209 4.266230 4.331740 9.798992 5.703153 36 H 3.489826 1.079255 2.204844 6.597071 2.932505 37 H 4.820738 2.742275 2.723915 4.581858 2.158092 38 H 6.859421 5.066806 4.644552 2.672308 3.401578 39 H 6.183860 5.870730 4.631891 2.673249 3.401377 40 H 3.783050 4.021849 2.686340 4.590883 2.147741 41 H 4.900821 7.148291 6.294733 9.783831 6.925965 42 H 7.639238 10.054337 9.631252 13.935241 10.622326 43 H 6.509882 8.772620 8.658958 13.615398 9.865336 44 H 3.390309 5.162789 5.012902 9.863189 6.125589 45 H 2.567139 3.953437 3.546069 8.109763 4.479567 46 H 2.769494 4.793353 4.199247 8.596897 5.102596 47 H 2.685394 4.465255 4.391487 9.444854 5.586455 48 H 3.436861 5.699089 5.407461 10.257661 6.537342 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034621 9.074362 9.030403 7.929604 6.722168 27 C 8.706932 9.614767 9.372733 8.158658 7.075329 28 C 10.087054 10.996359 10.732079 9.497187 8.436728 29 C 10.841963 11.850234 11.712323 10.532903 9.391937 30 C 10.318011 11.425053 11.449078 10.364560 9.136097 31 C 8.964121 10.093792 10.177015 9.143563 7.884598 32 H 7.911708 8.349647 8.073639 7.316452 6.821202 33 H 9.087946 10.044846 10.102575 9.209321 8.161359 34 H 5.111351 6.001113 5.843991 4.730814 3.544365 35 H 6.797346 8.065862 8.394495 7.543125 6.170677 36 H 2.929061 4.246119 5.260301 5.270814 4.274894 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867858 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867026 3.388491 2.140878 1.082823 41 H 8.269379 9.062971 8.689309 7.422373 6.439933 42 H 11.918776 12.916362 12.750171 11.550380 10.430793 43 H 11.041120 12.200256 12.307974 11.270239 10.009305 44 H 7.080224 8.232713 8.543661 7.774519 6.545504 45 H 5.411029 6.505208 6.800814 6.088179 4.905707 46 H 6.455770 7.444924 7.324924 6.171417 4.940133 47 H 6.781055 7.939153 8.094414 7.132371 5.818867 48 H 7.837404 8.942200 8.944749 7.837516 6.554518 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634988 5.624292 6.446009 7.207819 7.217131 33 H 3.157148 3.669729 4.074498 4.071769 3.605427 34 H 3.200747 3.616817 4.999347 5.880458 5.636595 35 H 2.761571 4.036353 4.988120 5.044747 4.092804 36 H 7.308946 8.320421 9.602258 10.029068 9.213602 37 H 8.333533 9.146179 10.511899 11.152772 10.504712 38 H 10.049787 10.635862 12.019153 12.842953 12.371308 39 H 8.154094 8.199378 9.485650 10.614072 10.587004 40 H 5.908058 6.144721 7.484222 8.489250 8.325851 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983703 4.915476 4.970134 4.035680 45 H 3.460783 4.488898 5.708140 6.128152 5.421872 46 H 3.319668 3.649489 4.729388 5.435573 5.219400 47 H 4.008629 4.724910 5.635372 5.959177 5.407615 48 H 2.672428 3.194759 3.928530 4.238822 3.853474 31 32 33 34 35 31 C 0.000000 32 H 6.478623 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004050 4.964421 0.000000 35 H 2.826506 7.126598 4.787630 3.488939 0.000000 36 H 7.858780 8.777948 8.578520 5.238606 5.210597 37 H 9.129123 8.372689 9.263862 5.639292 6.806686 38 H 11.024722 9.101976 10.881048 7.023381 8.932363 39 H 9.441565 7.363859 9.483448 5.015631 8.082002 40 H 7.132727 6.461705 7.580530 2.761091 5.632124 41 H 3.363317 5.285639 4.228071 3.181219 4.520388 42 H 3.383823 7.987956 4.836159 6.933094 6.051104 43 H 2.132349 8.003781 4.109334 6.554703 4.561182 44 H 2.796549 5.157873 2.684933 3.642903 2.565386 45 H 4.097463 4.597678 3.787434 2.557333 3.027416 46 H 4.243294 7.408113 6.250051 2.659247 3.059987 47 H 4.430732 8.591759 6.841204 3.889468 2.515438 48 H 3.071870 7.889215 5.747745 3.759648 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316744 0.000000 38 H 4.708816 2.456550 0.000000 39 H 6.282369 4.951176 4.297158 0.000000 40 H 4.743940 4.291757 4.950672 2.470784 0.000000 41 H 8.224242 8.819925 10.106393 7.360421 5.463383 42 H 11.090381 12.235063 13.914242 11.590647 9.507906 43 H 9.719742 11.143893 13.114582 11.545628 9.241570 44 H 6.058480 7.090708 9.037132 8.289065 6.108331 45 H 4.861935 5.513501 7.321476 6.658214 4.598109 46 H 5.801111 6.886456 8.469204 6.398390 4.060898 47 H 5.352399 6.962309 8.867702 7.551821 5.161354 48 H 6.692308 8.111154 9.929707 8.105170 5.719225 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474233 5.969114 4.509654 0.000000 45 H 4.571748 7.185849 6.067299 1.770541 0.000000 46 H 3.490879 6.389651 6.052981 4.763498 4.409065 47 H 4.893813 6.872692 5.986167 4.913115 4.827657 48 H 3.557314 5.134209 4.548546 4.419578 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724440 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754123773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000005 -0.000012 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3538 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3624 724. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000028 0.000000351 -0.000000015 2 9 0.000000287 0.000000814 0.000000448 3 9 -0.000000037 0.000000594 0.000000066 4 8 -0.000000043 -0.000000000 -0.000000009 5 7 0.000000321 -0.000000093 0.000000424 6 7 0.000000403 -0.000000254 0.000000379 7 7 0.000000686 -0.000000169 0.000000682 8 7 -0.000000165 -0.000000093 -0.000000154 9 7 -0.000000530 -0.000001645 -0.000000875 10 6 0.000000575 -0.000000554 0.000000414 11 6 0.000000635 -0.000000107 0.000000542 12 6 0.000000262 0.000000027 0.000000322 13 6 0.000000074 0.000000444 0.000000095 14 6 -0.000000081 0.000000392 0.000000060 15 6 -0.000000284 0.000000634 -0.000000175 16 6 -0.000000180 0.000000303 -0.000000084 17 6 -0.000000153 0.000000021 -0.000000103 18 6 -0.000000155 -0.000000163 -0.000000235 19 6 -0.000000311 -0.000001472 -0.000000614 20 6 -0.000000227 -0.000000507 -0.000000323 21 6 -0.000000181 -0.000000651 -0.000000346 22 6 -0.000000246 -0.000000963 -0.000000470 23 6 -0.000000450 -0.000001067 -0.000000596 24 6 -0.000000443 -0.000000921 -0.000000674 25 6 -0.000000325 -0.000000669 -0.000000461 26 6 0.000000086 0.000000476 0.000000205 27 6 0.000000008 0.000000456 0.000000099 28 6 0.000000022 0.000000639 0.000000219 29 6 0.000000157 0.000000906 0.000000309 30 6 0.000000239 0.000000952 0.000000411 31 6 0.000000221 0.000000750 0.000000424 32 1 0.000000556 -0.000000690 0.000000423 33 1 0.000000592 0.000000252 0.000000615 34 1 -0.000000064 -0.000000073 -0.000000106 35 1 0.000000016 0.000000646 0.000000158 36 1 -0.000000118 -0.000000079 -0.000000139 37 1 -0.000000112 -0.000000571 -0.000000239 38 1 -0.000000219 -0.000001109 -0.000000465 39 1 -0.000000487 -0.000001045 -0.000000691 40 1 -0.000000385 -0.000000494 -0.000000476 41 1 -0.000000074 0.000000264 -0.000000029 42 1 0.000000161 0.000001056 0.000000389 43 1 0.000000306 0.000001159 0.000000552 44 1 0.000000416 0.000000321 0.000000461 45 1 0.000000309 -0.000000020 0.000000267 46 1 -0.000000408 0.000000443 -0.000000316 47 1 -0.000000399 0.000000729 -0.000000246 48 1 -0.000000283 0.000000780 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001645 RMS 0.000000490 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 0.000000063 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 36 66 DE= 3.96D-11 DEPred=-2.67D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00291 0.00347 0.00372 0.00688 Eigenvalues --- 0.00872 0.00991 0.01247 0.01434 0.01650 Eigenvalues --- 0.01812 0.01889 0.02008 0.02111 0.02125 Eigenvalues --- 0.02175 0.02186 0.02214 0.02221 0.02230 Eigenvalues --- 0.02237 0.02241 0.02258 0.02264 0.02272 Eigenvalues --- 0.02287 0.02298 0.02308 0.02343 0.02451 Eigenvalues --- 0.02453 0.02523 0.02696 0.03282 0.04443 Eigenvalues --- 0.04816 0.04971 0.05175 0.05427 0.05524 Eigenvalues --- 0.05612 0.05970 0.06690 0.06905 0.07287 Eigenvalues --- 0.07382 0.08491 0.08551 0.09580 0.12572 Eigenvalues --- 0.15183 0.15587 0.15740 0.15941 0.15978 Eigenvalues --- 0.15988 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16033 0.16054 0.16262 0.17306 0.17465 Eigenvalues --- 0.19040 0.19383 0.20657 0.22004 0.22056 Eigenvalues --- 0.22425 0.22800 0.23064 0.23303 0.23732 Eigenvalues --- 0.23884 0.24173 0.24595 0.24817 0.24950 Eigenvalues --- 0.25004 0.25183 0.25738 0.25946 0.26624 Eigenvalues --- 0.27603 0.29221 0.29608 0.30366 0.30800 Eigenvalues --- 0.32904 0.33671 0.34042 0.34563 0.34691 Eigenvalues --- 0.34736 0.34933 0.35030 0.35165 0.35501 Eigenvalues --- 0.35538 0.35568 0.35599 0.35610 0.35680 Eigenvalues --- 0.35817 0.35973 0.36074 0.36303 0.36582 Eigenvalues --- 0.38776 0.40272 0.40559 0.42390 0.42744 Eigenvalues --- 0.43294 0.43721 0.45771 0.46115 0.46223 Eigenvalues --- 0.46881 0.47310 0.47457 0.47605 0.47919 Eigenvalues --- 0.48490 0.49110 0.50002 0.51349 0.52217 Eigenvalues --- 0.52601 0.53057 0.54023 0.55730 0.59931 Eigenvalues --- 0.64091 0.67202 1.30647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.16782108D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48198 0.51802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 0.00000 -0.00000 2.56508 R4 2.54282 0.00000 -0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 0.00000 -0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.690920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977021 7.926736 6.671586 2 9 0 -1.995458 10.816314 2.821834 3 9 0 2.361766 9.384824 -0.060059 4 8 0 1.085293 8.420421 4.463544 5 7 0 1.126601 11.194097 5.091342 6 7 0 2.136275 10.915657 5.946889 7 7 0 2.712323 12.610422 4.572609 8 7 0 -0.491016 7.381827 6.489713 9 7 0 3.766943 4.254461 11.993189 10 6 0 3.059216 11.788172 5.596748 11 6 0 1.491633 12.203738 4.282791 12 6 0 -0.102499 10.427926 5.113353 13 6 0 -0.055454 9.191595 4.176692 14 6 0 -1.349971 8.337172 4.372016 15 6 0 -1.364819 7.114937 3.443275 16 6 0 -1.476356 7.878738 5.801884 17 6 0 -2.193042 7.230490 8.033374 18 6 0 -0.873620 7.014386 7.765431 19 6 0 2.984411 4.723193 11.281008 20 6 0 0.121733 6.432065 8.682927 21 6 0 -0.114341 6.373223 10.060589 22 6 0 0.817852 5.811657 10.914939 23 6 0 2.013771 5.303450 10.398954 24 6 0 2.264844 5.364381 9.025766 25 6 0 1.323528 5.925116 8.179375 26 6 0 0.066497 9.650688 2.727067 27 6 0 1.175785 9.299298 1.962183 28 6 0 1.278313 9.739977 0.654529 29 6 0 0.313157 10.529163 0.055919 30 6 0 -0.798742 10.887139 0.807623 31 6 0 -0.898467 10.445648 2.113523 32 1 0 4.014145 11.838620 6.100809 33 1 0 0.844458 12.606690 3.517262 34 1 0 0.922079 7.982229 5.321100 35 1 0 -2.207823 8.970857 4.138297 36 1 0 -2.743236 7.005167 8.934099 37 1 0 -1.027588 6.784265 10.475237 38 1 0 0.628373 5.772042 11.981171 39 1 0 3.192651 4.970647 8.627396 40 1 0 1.512981 5.967338 7.114090 41 1 0 1.952777 8.684003 2.394443 42 1 0 0.432506 10.852808 -0.970790 43 1 0 -1.588966 11.502902 0.395286 44 1 0 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6.329086 9.533681 4.990701 5.948593 18 C 2.540310 6.336587 8.793463 4.088610 5.349918 19 C 8.188292 11.553478 12.277552 7.984608 9.145274 20 C 3.985199 7.619485 9.496122 4.762898 6.048653 21 C 4.700391 8.699381 10.845661 6.079231 7.033789 22 C 6.072945 9.922684 11.644818 6.964027 7.936012 23 C 6.758913 10.192072 11.232527 6.768063 7.978568 24 C 6.291659 9.293144 9.936074 5.616457 7.124667 25 C 4.977411 7.977639 8.996432 4.482265 6.110392 26 C 5.272024 2.370511 3.620362 2.359418 3.015912 27 C 6.427145 3.618994 2.345918 2.652814 3.658458 28 C 7.589512 4.071031 1.345600 4.035726 4.671487 29 C 7.833578 3.614200 2.349418 4.946731 5.143861 30 C 6.920618 2.343969 3.605362 4.795836 4.706529 31 C 5.607249 1.357382 4.059424 3.682316 3.678108 32 H 8.031501 6.921858 6.834308 4.789874 3.126075 33 H 6.815822 3.428439 5.047759 4.298639 2.133718 34 H 4.126727 4.773929 5.744288 0.976756 3.226564 35 H 2.845945 2.276815 6.219221 3.354606 4.119402 36 H 2.454162 7.241809 10.612196 6.053631 6.876741 37 H 4.424171 8.704526 11.368513 6.578885 7.285155 38 H 6.770026 10.780660 12.690472 7.983571 8.781609 39 H 7.115371 9.736162 9.779939 5.803409 7.450072 40 H 4.918859 7.365133 7.991750 3.636747 5.617812 41 H 6.570412 4.507546 2.585150 2.259023 3.775765 42 H 8.865252 4.503370 2.589682 5.989543 6.111275 43 H 7.355787 2.554364 4.505760 5.762298 5.433470 44 H 4.185671 2.295044 6.138843 3.358725 2.074191 45 H 3.534374 3.822509 6.767259 2.725053 2.042800 46 H 4.195639 4.643420 5.469953 2.619016 5.176614 47 H 3.435478 4.390285 6.570778 3.937690 5.960502 48 H 4.593106 3.474835 4.882225 3.363346 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436809 6.424553 0.000000 9 N 9.142667 11.224941 7.628819 0.000000 10 C 1.317460 1.358414 5.728649 9.908186 0.000000 11 C 2.200894 1.318890 5.661468 11.305674 2.087221 12 C 2.438190 3.602626 3.365120 10.020798 3.475684 13 C 3.302978 4.416528 2.969014 10.004181 4.296504 14 C 4.613320 5.899418 2.476920 10.046572 5.731518 15 C 5.742057 6.935333 3.180495 10.373926 6.785916 16 C 4.721759 6.437778 1.300355 8.885934 5.991425 17 C 6.056142 8.061214 2.302755 7.749729 7.368570 18 C 5.252283 7.373515 1.381613 6.857546 6.554344 19 C 8.216981 10.357849 6.488716 1.157267 9.068095 20 C 5.625556 7.859896 2.467326 5.383989 6.844063 21 C 6.528515 8.775569 3.729654 4.825812 7.701884 22 C 7.243658 9.488803 4.874546 3.504942 8.308166 23 C 7.164689 9.371559 5.086824 2.591442 8.136693 24 C 6.349227 8.516804 4.253988 3.506255 7.324909 25 C 5.527210 7.722100 2.875679 4.827685 6.637620 26 C 4.031300 4.377950 4.429002 11.343437 4.664791 27 C 4.406023 4.487630 5.191671 11.523261 4.790811 28 C 5.488843 5.064306 6.537643 12.839368 5.638461 29 C 6.178726 5.521606 7.207366 13.921168 6.310842 30 C 5.918377 5.428849 6.683416 13.782408 6.215417 31 C 4.911747 4.875568 5.357617 12.558051 5.440449 32 H 2.098082 2.150770 6.349073 9.607326 1.080977 33 H 3.229779 2.145388 6.157772 12.253244 3.146329 34 H 3.235874 5.018504 1.929502 8.155138 4.373619 35 H 5.091605 6.135381 3.316866 10.938077 6.148662 36 H 6.930006 8.955703 3.345055 7.701094 8.226999 37 H 6.898143 9.097915 4.065636 5.629531 8.095722 38 H 8.071128 10.295294 5.830999 3.486233 9.102949 39 H 6.606375 8.662458 4.894168 3.488738 7.461990 40 H 5.122179 7.213052 2.531132 5.640912 6.210901 41 H 4.199265 4.553909 4.943584 10.726041 4.595087 42 H 7.124679 6.246283 8.280079 14.923853 7.134918 43 H 6.711376 6.097353 7.438467 14.687988 6.981559 44 H 3.264295 3.957651 4.076501 10.949301 4.120785 45 H 2.522154 4.181758 2.755617 9.193574 3.747494 46 H 5.637458 6.960732 3.005699 9.656644 6.664929 47 H 6.639162 7.924168 3.473321 10.550713 7.744964 48 H 6.092309 6.951997 4.187299 11.338695 6.995588 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387881 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895761 3.918993 2.562195 1.535135 0.000000 16 C 5.460973 2.976561 2.526619 1.506870 2.481707 17 C 7.237188 4.808377 4.825890 3.916766 4.665653 18 C 6.682258 4.390945 4.276527 3.673138 4.351140 19 C 10.351907 8.950584 8.926293 8.920868 9.277193 20 C 7.385799 5.362746 5.287018 4.937540 5.489090 21 C 8.364031 6.396554 6.524334 6.143594 6.775152 22 C 9.235696 7.470970 7.588849 7.340813 7.892298 23 C 9.235478 7.660054 7.623379 7.539378 7.942156 24 C 8.358856 6.822813 6.598854 6.600134 6.884992 25 C 7.391394 5.631104 5.347237 5.240381 5.574363 26 C 3.312001 2.515357 1.525467 2.537235 2.998608 27 C 3.731052 3.582971 2.536059 3.621108 3.663295 28 C 4.390889 4.718160 3.805955 4.763974 4.653395 29 C 4.696749 5.075496 4.348072 5.118545 5.093792 30 C 4.365322 4.385766 3.844213 4.417135 4.636444 31 C 3.675484 3.103685 2.557340 3.122549 3.616539 32 H 3.130745 4.462273 5.222127 6.634953 7.636028 33 H 1.080389 2.862036 3.592710 4.875952 5.919944 34 H 4.384474 2.659766 1.930753 2.487762 3.083558 35 H 4.915117 2.739740 2.163999 1.091829 2.153636 36 H 8.160510 5.769478 5.885369 4.952578 5.662265 37 H 8.606018 6.548424 6.812632 6.305931 7.047806 38 H 10.068614 8.329367 8.548150 8.270005 8.869716 39 H 8.607361 7.279314 6.940847 7.076522 7.227975 40 H 6.849043 5.148745 4.635098 4.618613 4.803499 41 H 4.020826 3.828564 2.732591 3.865130 3.816865 42 H 5.526923 6.122382 5.430866 6.168567 6.056899 43 H 5.009386 5.062145 4.689651 5.088550 5.347402 44 H 2.724518 1.089771 2.184636 2.815752 4.227360 45 H 3.298826 1.089333 2.176866 2.736186 4.181812 46 H 6.072205 4.220915 2.782428 2.168840 1.091215 47 H 6.848093 4.711702 3.512103 2.171721 1.091911 48 H 5.883366 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598217 2.533295 1.473643 4.226723 0.000000 21 C 4.717863 3.027458 2.501069 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320297 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933553 3.763099 2.452553 2.418762 25 C 4.160342 3.753875 2.487029 3.717968 1.398167 26 C 3.869715 6.254579 5.763594 10.293898 6.770144 27 C 4.878026 7.244882 6.564950 10.538139 7.382442 28 C 6.127616 8.532010 7.913570 11.874383 8.759860 29 C 6.575957 8.988996 8.555622 12.916947 9.552388 30 C 5.869606 8.217459 7.963348 12.727854 9.094799 31 C 4.530672 6.859869 6.611977 11.483293 7.765741 32 H 6.776107 7.968616 7.066431 8.861384 7.144862 33 H 5.741011 7.650177 7.229979 11.269636 8.082848 34 H 2.448337 4.198276 3.183710 7.098946 3.787538 35 H 2.120209 4.266230 4.331740 9.798993 5.703153 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820736 2.742279 2.723915 4.581858 2.158092 38 H 6.859420 5.066809 4.644552 2.672308 3.401577 39 H 6.183861 5.870727 4.631891 2.673248 3.401376 40 H 3.783051 4.021845 2.686339 4.590883 2.147741 41 H 4.900822 7.148290 6.294732 9.783830 6.925964 42 H 7.639238 10.054335 9.631252 13.935242 10.622326 43 H 6.509881 8.772616 8.658957 13.615402 9.865337 44 H 3.390305 5.162776 5.012900 9.863202 6.125592 45 H 2.567136 3.953423 3.546067 8.109778 4.479571 46 H 2.769494 4.793358 4.199244 8.596881 5.102587 47 H 2.685396 4.465264 4.391486 9.444838 5.586448 48 H 3.436861 5.699094 5.407459 10.257649 6.537335 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034614 9.074356 9.030405 7.929613 6.722177 27 C 8.706924 9.614760 9.372733 8.158666 7.075338 28 C 10.087046 10.996352 10.732078 9.497194 8.436736 29 C 10.841956 11.850228 11.712324 10.532911 9.391944 30 C 10.318005 11.425049 11.449081 10.364569 9.136105 31 C 8.964115 10.093788 10.177018 9.143572 7.884607 32 H 7.911689 8.349637 8.073661 7.316502 6.821245 33 H 9.087934 10.044841 10.102589 9.209352 8.161387 34 H 5.111342 6.001107 5.843993 4.730824 3.544377 35 H 6.797345 8.065862 8.394495 7.543127 6.170679 36 H 2.929065 4.246121 5.260300 5.270811 4.274890 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269370 9.062963 8.689308 7.422380 6.439942 42 H 11.918769 12.916356 12.750171 11.550386 10.430800 43 H 11.041114 12.200252 12.307977 11.270247 10.009313 44 H 7.080215 8.232709 8.543672 7.774541 6.545525 45 H 5.411019 6.505204 6.800826 6.088205 4.905733 46 H 6.455765 7.444916 7.324910 6.171396 4.940114 47 H 6.781056 7.939150 8.094401 7.132349 5.818846 48 H 7.837401 8.942195 8.944738 7.837501 6.554505 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634989 5.624293 6.446010 7.207821 7.217133 33 H 3.157148 3.669726 4.074496 4.071768 3.605427 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761571 4.036353 4.988120 5.044747 4.092804 36 H 7.308942 8.320419 9.602257 10.029066 9.213598 37 H 8.333519 9.146165 10.511885 11.152759 10.504699 38 H 10.049778 10.635851 12.019142 12.842943 12.371300 39 H 8.154110 8.199392 9.485664 10.614085 10.587018 40 H 5.908076 6.144738 7.484238 8.489264 8.325866 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736723 3.983703 4.915477 4.970135 4.035681 45 H 3.460783 4.488897 5.708139 6.128152 5.421873 46 H 3.319670 3.649492 4.729392 5.435576 5.219403 47 H 4.008630 4.724912 5.635375 5.959179 5.407616 48 H 2.672429 3.194761 3.928533 4.238825 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478625 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004055 4.964424 0.000000 35 H 2.826506 7.126598 4.787629 3.488939 0.000000 36 H 7.858775 8.777927 8.578505 5.238602 5.210597 37 H 9.129111 8.372646 9.263834 5.639278 6.806684 38 H 11.024714 9.101950 10.881033 7.023371 8.932362 39 H 9.441580 7.363936 9.483493 5.015647 8.082005 40 H 7.132743 6.461774 7.580574 2.761117 5.632127 41 H 3.363317 5.285641 4.228069 3.181218 4.520388 42 H 3.383823 7.987958 4.836157 6.933094 6.051104 43 H 2.132349 8.003783 4.109335 6.554703 4.561181 44 H 2.796550 5.157873 2.684935 3.642905 2.565386 45 H 4.097463 4.597676 3.787434 2.557336 3.027417 46 H 4.243296 7.408114 6.250052 2.659241 3.059987 47 H 4.430733 8.591759 6.841204 3.889464 2.515438 48 H 3.071872 7.889216 5.747746 3.759643 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316754 0.000000 38 H 4.708820 2.456550 0.000000 39 H 6.282364 4.951177 4.297158 0.000000 40 H 4.743934 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819911 10.106381 7.360435 5.463402 42 H 11.090380 12.235051 13.914232 11.590660 9.507920 43 H 9.719737 11.143882 13.114575 11.545642 9.241584 44 H 6.058464 7.090685 9.037122 8.289097 6.108364 45 H 4.861918 5.513475 7.321465 6.658250 4.598149 46 H 5.801118 6.886457 8.469198 6.398364 4.060871 47 H 5.352411 6.962318 8.867703 7.551791 5.161323 48 H 6.692315 8.111155 9.929703 8.105151 5.719207 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474233 5.969115 4.509655 0.000000 45 H 4.571747 7.185849 6.067300 1.770541 0.000000 46 H 3.490882 6.389655 6.052984 4.763498 4.409063 47 H 4.893816 6.872694 5.986168 4.913114 4.827657 48 H 3.557315 5.134212 4.548548 4.419579 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724439 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753436461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000000 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3580. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 3601 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1156. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000183 0.000000344 0.000000027 2 9 0.000000331 0.000000808 0.000000446 3 9 -0.000000076 0.000000593 0.000000097 4 8 -0.000000003 0.000000031 -0.000000051 5 7 0.000000496 0.000000047 0.000000310 6 7 0.000000387 -0.000000371 0.000000359 7 7 0.000000541 -0.000000248 0.000000495 8 7 -0.000000159 -0.000000052 0.000000013 9 7 -0.000000569 -0.000001598 -0.000000908 10 6 0.000000574 -0.000000524 0.000000539 11 6 0.000000583 -0.000000040 0.000000628 12 6 0.000000335 0.000000119 0.000000368 13 6 0.000000061 0.000000302 0.000000164 14 6 -0.000000094 0.000000458 -0.000000039 15 6 -0.000000292 0.000000624 -0.000000168 16 6 0.000000017 0.000000186 0.000000081 17 6 -0.000000152 -0.000000024 -0.000000082 18 6 -0.000000061 -0.000000115 -0.000000534 19 6 -0.000000185 -0.000001562 -0.000000494 20 6 -0.000000270 -0.000000519 -0.000000237 21 6 -0.000000247 -0.000000657 -0.000000422 22 6 -0.000000412 -0.000000930 -0.000000439 23 6 -0.000000388 -0.000001082 -0.000000652 24 6 -0.000000376 -0.000000892 -0.000000736 25 6 -0.000000385 -0.000000595 -0.000000504 26 6 0.000000088 0.000000495 0.000000210 27 6 0.000000075 0.000000418 0.000000055 28 6 0.000000068 0.000000632 0.000000145 29 6 0.000000125 0.000000908 0.000000351 30 6 0.000000266 0.000000945 0.000000420 31 6 0.000000076 0.000000840 0.000000364 32 1 0.000000589 -0.000000707 0.000000428 33 1 0.000000638 0.000000230 0.000000677 34 1 -0.000000121 -0.000000081 -0.000000096 35 1 0.000000000 0.000000658 0.000000142 36 1 -0.000000127 -0.000000083 -0.000000159 37 1 -0.000000097 -0.000000642 -0.000000250 38 1 -0.000000237 -0.000001166 -0.000000417 39 1 -0.000000440 -0.000000994 -0.000000681 40 1 -0.000000362 -0.000000453 -0.000000441 41 1 -0.000000077 0.000000239 -0.000000017 42 1 0.000000167 0.000001053 0.000000391 43 1 0.000000330 0.000001161 0.000000570 44 1 0.000000384 0.000000327 0.000000435 45 1 0.000000268 -0.000000048 0.000000301 46 1 -0.000000393 0.000000438 -0.000000306 47 1 -0.000000404 0.000000733 -0.000000244 48 1 -0.000000287 0.000000796 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001598 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000045 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 36 67 DE= -3.64D-12 DEPred=-2.69D-11 R= 1.35D-01 Trust test= 1.35D-01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00288 0.00371 0.00505 0.00642 Eigenvalues --- 0.00872 0.00993 0.01212 0.01442 0.01647 Eigenvalues --- 0.01813 0.01889 0.02021 0.02110 0.02125 Eigenvalues --- 0.02175 0.02186 0.02214 0.02221 0.02230 Eigenvalues --- 0.02237 0.02241 0.02259 0.02264 0.02273 Eigenvalues --- 0.02290 0.02298 0.02307 0.02344 0.02447 Eigenvalues --- 0.02457 0.02525 0.02682 0.03282 0.04429 Eigenvalues --- 0.04771 0.04960 0.05171 0.05399 0.05528 Eigenvalues --- 0.05612 0.05970 0.06689 0.06900 0.07279 Eigenvalues --- 0.07517 0.08494 0.08557 0.09583 0.12541 Eigenvalues --- 0.15248 0.15448 0.15715 0.15938 0.15978 Eigenvalues --- 0.15985 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16033 0.16040 0.16269 0.17352 0.17436 Eigenvalues --- 0.19003 0.19297 0.20643 0.22003 0.22031 Eigenvalues --- 0.22366 0.22880 0.23055 0.23258 0.23672 Eigenvalues --- 0.23834 0.24162 0.24597 0.24842 0.24948 Eigenvalues --- 0.25002 0.25170 0.25753 0.25955 0.26621 Eigenvalues --- 0.27347 0.29229 0.29606 0.30325 0.30744 Eigenvalues --- 0.32902 0.33682 0.34083 0.34533 0.34696 Eigenvalues --- 0.34737 0.34915 0.34987 0.35131 0.35504 Eigenvalues --- 0.35535 0.35568 0.35597 0.35610 0.35675 Eigenvalues --- 0.35821 0.35974 0.36066 0.36307 0.36585 Eigenvalues --- 0.38559 0.40193 0.40510 0.42420 0.42691 Eigenvalues --- 0.43227 0.43616 0.45621 0.46069 0.46154 Eigenvalues --- 0.46837 0.47268 0.47434 0.47600 0.47896 Eigenvalues --- 0.48494 0.49138 0.49883 0.51295 0.52111 Eigenvalues --- 0.52551 0.53039 0.54001 0.55705 0.59853 Eigenvalues --- 0.64053 0.67190 1.30415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.16506135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21823502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90099 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 -0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12450 A11 2.15184 0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89689 A21 1.91592 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.075619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977031 7.926711 6.671579 2 9 0 -1.995458 10.816325 2.821838 3 9 0 2.361752 9.384811 -0.060065 4 8 0 1.085288 8.420422 4.463544 5 7 0 1.126611 11.194091 5.091344 6 7 0 2.136273 10.915650 5.946906 7 7 0 2.712358 12.610387 4.572607 8 7 0 -0.491017 7.381839 6.489717 9 7 0 3.766955 4.254491 11.993192 10 6 0 3.059230 11.788147 5.596761 11 6 0 1.491666 12.203713 4.282782 12 6 0 -0.102496 10.427932 5.113352 13 6 0 -0.055458 9.191599 4.176693 14 6 0 -1.349977 8.337181 4.372019 15 6 0 -1.364832 7.114948 3.443275 16 6 0 -1.476360 7.878741 5.801885 17 6 0 -2.193050 7.230464 8.033365 18 6 0 -0.873623 7.014382 7.765429 19 6 0 2.984420 4.723217 11.281011 20 6 0 0.121733 6.432067 8.682926 21 6 0 -0.114358 6.373194 10.060584 22 6 0 0.817839 5.811634 10.914935 23 6 0 2.013777 5.303467 10.398956 24 6 0 2.264865 5.364429 9.025772 25 6 0 1.323545 5.925157 8.179379 26 6 0 0.066492 9.650690 2.727067 27 6 0 1.175776 9.299294 1.962180 28 6 0 1.278303 9.739970 0.654525 29 6 0 0.313148 10.529161 0.055918 30 6 0 -0.798746 10.887143 0.807624 31 6 0 -0.898470 10.445654 2.113525 32 1 0 4.014154 11.838591 6.100831 33 1 0 0.844505 12.606663 3.517239 34 1 0 0.922074 7.982234 5.321102 35 1 0 -2.207828 8.970868 4.138304 36 1 0 -2.743246 7.005125 8.934086 37 1 0 -1.027620 6.784206 10.475229 38 1 0 0.628347 5.771995 11.981164 39 1 0 3.192687 4.970725 8.627406 40 1 0 1.513011 5.967402 7.114098 41 1 0 1.952767 8.683996 2.394439 42 1 0 0.432496 10.852804 -0.970793 43 1 0 -1.588968 11.502909 0.395289 44 1 0 -0.928822 11.082248 4.836478 45 1 0 -0.243728 10.104463 6.143919 46 1 0 -0.480528 6.499508 3.616451 47 1 0 -2.253869 6.508308 3.627320 48 1 0 -1.373946 7.424055 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912623 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649904 4.233975 4.798171 0.000000 5 N 5.478394 3.878232 5.597865 2.844131 0.000000 6 N 5.966975 5.181420 6.203065 3.087248 1.352380 7 N 7.662353 5.333608 5.655874 4.496116 2.188510 8 N 2.551514 5.245223 7.419557 2.769254 4.370976 9 N 9.342704 12.663996 13.174817 9.013430 10.137306 10 C 7.245852 5.847606 6.185644 4.064751 2.084073 11 C 6.630864 4.027311 5.250103 3.809345 1.344015 12 C 4.116689 2.997530 5.824506 2.421400 1.448513 13 C 4.044749 2.870360 4.881634 1.406520 2.498769 14 C 2.846712 2.994305 5.875188 2.438405 3.848747 15 C 3.698661 3.805794 5.595811 2.957753 5.055970 16 C 1.735132 4.216580 7.166716 2.940513 4.274561 17 C 1.718676 6.329096 9.533680 4.990704 5.948611 18 C 2.540310 6.336590 8.793460 4.088609 5.349919 19 C 8.188293 11.553474 12.277549 7.984603 9.145252 20 C 3.985199 7.619486 9.496119 4.762896 6.048645 21 C 4.700390 8.699390 10.845667 6.079239 7.033804 22 C 6.072945 9.922691 11.644823 6.964033 7.936019 23 C 6.758913 10.192070 11.232524 6.768059 7.978550 24 C 6.291660 9.293132 9.936060 5.616441 7.124626 25 C 4.977412 7.977628 8.996417 4.482248 6.110352 26 C 5.272031 2.370511 3.620362 2.359419 3.015915 27 C 6.427148 3.618994 2.345917 2.652814 3.658462 28 C 7.589514 4.071031 1.345600 4.035726 4.671492 29 C 7.833582 3.614200 2.349417 4.946731 5.143868 30 C 6.920626 2.343969 3.605361 4.795836 4.706536 31 C 5.607259 1.357382 4.059425 3.682316 3.678114 32 H 8.031515 6.921868 6.834334 4.789869 3.126075 33 H 6.815860 3.428451 5.047720 4.298614 2.133718 34 H 4.126729 4.773928 5.744289 0.976756 3.226554 35 H 2.845948 2.276817 6.219221 3.354607 4.119404 36 H 2.454162 7.241823 10.612194 6.053634 6.876765 37 H 4.424169 8.704544 11.368527 6.578901 7.285191 38 H 6.770025 10.780672 12.690483 7.983582 8.781629 39 H 7.115373 9.736144 9.779916 5.803386 7.450012 40 H 4.918860 7.365113 7.991725 3.636714 5.617749 41 H 6.570413 4.507546 2.585150 2.259024 3.775766 42 H 8.865255 4.503370 2.589682 5.989543 6.111283 43 H 7.355797 2.554364 4.505760 5.762298 5.433478 44 H 4.185710 2.295039 6.138836 3.358725 2.074192 45 H 3.534399 3.822503 6.767263 2.725057 2.042800 46 H 4.195623 4.643418 5.469945 2.619018 5.176613 47 H 3.435454 4.390283 6.570771 3.937692 5.960501 48 H 4.593093 3.474831 4.882219 3.363349 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436791 6.424533 0.000000 9 N 9.142633 11.224895 7.628819 0.000000 10 C 1.317460 1.358414 5.728627 9.908138 0.000000 11 C 2.200894 1.318890 5.661454 11.305641 2.087221 12 C 2.438190 3.602627 3.365116 10.020790 3.475684 13 C 3.302982 4.416521 2.969011 10.004176 4.296502 14 C 4.613319 5.899414 2.476920 10.046573 5.731515 15 C 5.742060 6.935324 3.180502 10.373936 6.785913 16 C 4.721755 6.437775 1.300355 8.885934 5.991420 17 C 6.056150 8.061231 2.302755 7.749729 7.368579 18 C 5.252275 7.373509 1.381612 6.857547 6.554334 19 C 8.216950 10.357807 6.488717 1.157267 9.068051 20 C 5.625540 7.859879 2.467326 5.383990 6.844041 21 C 6.528522 8.775579 3.729656 4.825813 7.701889 22 C 7.243657 9.488802 4.874547 3.504942 8.308160 23 C 7.164660 9.371523 5.086824 2.591443 8.136654 24 C 6.349174 8.516738 4.253987 3.506255 7.324840 25 C 5.527159 7.722040 2.875677 4.827685 6.637558 26 C 4.031312 4.377948 4.428999 11.343433 4.664798 27 C 4.406042 4.487622 5.191668 11.523257 4.790821 28 C 5.488864 5.064303 6.537640 12.839363 5.638477 29 C 6.178746 5.521611 7.207363 13.921163 6.310860 30 C 5.918392 5.428859 6.683414 13.782403 6.215434 31 C 4.911759 4.875575 5.357614 12.558046 5.440461 32 H 2.098082 2.150770 6.349050 9.607268 1.080977 33 H 3.229779 2.145388 6.157761 12.253215 3.146329 34 H 3.235868 5.018482 1.929498 8.155134 4.373602 35 H 5.091604 6.135384 3.316865 10.938077 6.148663 36 H 6.930019 8.955729 3.345055 7.701094 8.227014 37 H 6.898171 9.097954 4.065638 5.629531 8.095753 38 H 8.071141 10.295311 5.831001 3.486234 9.102961 39 H 6.606302 8.662363 4.894166 3.488738 7.461894 40 H 5.122104 7.212964 2.531129 5.640912 6.210811 41 H 4.199283 4.553893 4.943581 10.726037 4.595094 42 H 7.124701 6.246290 8.280077 14.923848 7.134939 43 H 6.711390 6.097368 7.438465 14.687983 6.981577 44 H 3.264293 3.957654 4.076505 10.949298 4.120786 45 H 2.522151 4.181760 2.755614 9.193571 3.747493 46 H 5.637462 6.960718 3.005707 9.656656 6.664925 47 H 6.639163 7.924161 3.473329 10.550726 7.744960 48 H 6.092316 6.951990 4.187305 11.338705 6.995589 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387872 1.551793 0.000000 14 C 4.799268 2.545000 1.563318 0.000000 15 C 5.895752 3.918994 2.562195 1.535135 0.000000 16 C 5.460974 2.976567 2.526621 1.506870 2.481706 17 C 7.237211 4.808398 4.825897 3.916766 4.665642 18 C 6.682259 4.390953 4.276529 3.673138 4.351139 19 C 10.351877 8.950578 8.926290 8.920869 9.277202 20 C 7.385790 5.362749 5.287018 4.937541 5.489093 21 C 8.364046 6.396573 6.524343 6.143596 6.775150 22 C 9.235701 7.470983 7.588855 7.340815 7.892299 23 C 9.235453 7.660050 7.623376 7.539379 7.942163 24 C 8.358804 6.822792 6.598840 6.600132 6.885004 25 C 7.391347 5.631083 5.347223 5.240379 5.574375 26 C 3.311993 2.515356 1.525467 2.537234 2.998605 27 C 3.731036 3.582972 2.536060 3.621106 3.663291 28 C 4.390877 4.718160 3.805955 4.763972 4.653389 29 C 4.696745 5.075495 4.348072 5.118544 5.093786 30 C 4.365325 4.385765 3.844212 4.417134 4.636439 31 C 3.675486 3.103684 2.557339 3.122549 3.616536 32 H 3.130745 4.462274 5.222127 6.634951 7.636027 33 H 1.080389 2.862037 3.592697 4.875949 5.919930 34 H 4.384453 2.659764 1.930753 2.487763 3.083563 35 H 4.915121 2.739740 2.164000 1.091829 2.153636 36 H 8.160541 5.769504 5.885378 4.952578 5.662251 37 H 8.606060 6.548459 6.812650 6.305935 7.047800 38 H 10.068636 8.329389 8.548162 8.270009 8.869715 39 H 8.607285 7.279279 6.940826 7.076520 7.227993 40 H 6.848969 5.148706 4.635072 4.618609 4.803518 41 H 4.020804 3.828565 2.732591 3.865129 3.816862 42 H 5.526920 6.122381 5.430866 6.168566 6.056893 43 H 5.009395 5.062144 4.689651 5.088550 5.347398 44 H 2.724523 1.089772 2.184636 2.815757 4.227362 45 H 3.298829 1.089333 2.176866 2.736184 4.181812 46 H 6.072191 4.220916 2.782429 2.168840 1.091215 47 H 6.848087 4.711703 3.512104 2.171721 1.091911 48 H 5.883357 4.244956 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431750 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738005 6.606034 5.700286 0.000000 20 C 3.598216 2.533295 1.473644 4.226724 0.000000 21 C 4.717863 3.027456 2.501069 3.716758 1.398980 22 C 5.973237 4.402496 3.771875 2.452089 2.418960 23 C 6.320297 5.196800 4.266119 1.434176 2.792549 24 C 5.541838 4.933554 3.763099 2.452554 2.418762 25 C 4.160341 3.753876 2.487029 3.717968 1.398167 26 C 3.869716 6.254584 5.763595 10.293894 6.770143 27 C 4.878025 7.244883 6.564949 10.538135 7.382440 28 C 6.127615 8.532010 7.913568 11.874378 8.759857 29 C 6.575957 8.988999 8.555621 12.916943 9.552387 30 C 5.869607 8.217465 7.963349 12.727850 9.094799 31 C 4.530673 6.859876 6.611979 11.483289 7.765741 32 H 6.776100 7.968620 7.066417 8.861330 7.144835 33 H 5.741016 7.650206 7.229985 11.269610 8.082843 34 H 2.448336 4.198277 3.183708 7.098942 3.787536 35 H 2.120210 4.266231 4.331740 9.798992 5.703153 36 H 3.489826 1.079255 2.204844 6.597070 2.932504 37 H 4.820738 2.742275 2.723915 4.581858 2.158092 38 H 6.859421 5.066807 4.644553 2.672308 3.401577 39 H 6.183860 5.870729 4.631891 2.673249 3.401377 40 H 3.783048 4.021848 2.686339 4.590883 2.147741 41 H 4.900820 7.148290 6.294730 9.783826 6.925962 42 H 7.639237 10.054337 9.631251 13.935238 10.622324 43 H 6.509882 8.772623 8.658958 13.615398 9.865337 44 H 3.390319 5.162809 5.012916 9.863201 6.125602 45 H 2.567140 3.953446 3.546077 8.109776 4.479577 46 H 2.769493 4.793346 4.199242 8.596893 5.102592 47 H 2.685394 4.465248 4.391484 9.444851 5.586452 48 H 3.436860 5.699085 5.407458 10.257658 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034622 9.074363 9.030401 7.929600 6.722164 27 C 8.706931 9.614765 9.372730 8.158652 7.075323 28 C 10.087053 10.996357 10.732074 9.497180 8.436722 29 C 10.841963 11.850234 11.712321 10.532897 9.391932 30 C 10.318013 11.425055 11.449077 10.364556 9.136093 31 C 8.964123 10.093794 10.177015 9.143560 7.884595 32 H 7.911689 8.349625 8.073614 7.316424 6.821176 33 H 9.087954 10.044851 10.102569 9.209305 8.161345 34 H 5.111349 6.001112 5.843989 4.730810 3.544361 35 H 6.797347 8.065863 8.394495 7.543124 6.170676 36 H 2.929060 4.246117 5.260300 5.270813 4.274893 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390394 3.867026 3.388491 2.140878 1.082823 41 H 8.269377 9.062968 8.689304 7.422365 6.439926 42 H 11.918776 12.916362 12.750167 11.550373 10.430787 43 H 11.041123 12.200258 12.307974 11.270235 10.009302 44 H 7.080241 8.232729 8.543673 7.774526 6.545512 45 H 5.411042 6.505221 6.800826 6.088188 4.905715 46 H 6.455764 7.444918 7.324920 6.171413 4.940129 47 H 6.781050 7.939148 8.094411 7.132369 5.818866 48 H 7.837400 8.942197 8.944745 7.837513 6.554515 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635000 5.624309 6.446033 7.207845 7.217153 33 H 3.157127 3.669692 4.074462 4.071745 3.605417 34 H 3.200747 3.616817 4.999348 5.880459 5.636595 35 H 2.761572 4.036354 4.988120 5.044747 4.092805 36 H 7.308948 8.320421 9.602258 10.029070 9.213605 37 H 8.333536 9.146180 10.511900 11.152775 10.504716 38 H 10.049790 10.635862 12.019153 12.842955 12.371311 39 H 8.154089 8.199370 9.485641 10.614064 10.586998 40 H 5.908051 6.144712 7.484213 8.489241 8.325844 41 H 2.145501 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736717 3.983698 4.915469 4.970126 4.035672 45 H 3.460783 4.488900 5.708141 6.128151 5.421870 46 H 3.319666 3.649487 4.729385 5.435570 5.219398 47 H 4.008627 4.724908 5.635369 5.959173 5.407612 48 H 2.672426 3.194757 3.928527 4.238818 3.853471 31 32 33 34 35 31 C 0.000000 32 H 6.478639 0.000000 33 H 3.111002 4.160716 0.000000 34 H 4.435242 5.004041 4.964401 0.000000 35 H 2.826507 7.126599 4.787636 3.488939 0.000000 36 H 7.858784 8.777937 8.578543 5.238604 5.210599 37 H 9.129128 8.372673 9.263880 5.639291 6.806688 38 H 11.024725 9.101956 10.881059 7.023380 8.932365 39 H 9.441560 7.363829 9.483423 5.015627 8.082001 40 H 7.132721 6.461678 7.580506 2.761084 5.632122 41 H 3.363317 5.285654 4.228031 3.181219 4.520389 42 H 3.383823 7.987985 4.836135 6.933094 6.051104 43 H 2.132349 8.003804 4.109335 6.554703 4.561182 44 H 2.796542 5.157873 2.684943 3.642905 2.565390 45 H 4.097459 4.597675 3.787439 2.557338 3.027411 46 H 4.243292 7.408112 6.250032 2.659249 3.059987 47 H 4.430730 8.591757 6.841196 3.889469 2.515438 48 H 3.071867 7.889220 5.747729 3.759650 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316744 0.000000 38 H 4.708815 2.456550 0.000000 39 H 6.282367 4.951177 4.297158 0.000000 40 H 4.743938 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819925 10.106392 7.360412 5.463374 42 H 11.090383 12.235066 13.914243 11.590639 9.507897 43 H 9.719747 11.143898 13.114587 11.545623 9.241564 44 H 6.058502 7.090729 9.037151 8.289069 6.108333 45 H 4.861946 5.513515 7.321491 6.658222 4.598114 46 H 5.801102 6.886451 8.469198 6.398387 4.060895 47 H 5.352390 6.962303 8.867696 7.551820 5.161354 48 H 6.692303 8.111151 9.929703 8.105167 5.719222 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969106 4.509647 0.000000 45 H 4.571752 7.185848 6.067295 1.770541 0.000000 46 H 3.490877 6.389648 6.052979 4.763501 4.409067 47 H 4.893812 6.872688 5.986164 4.913118 4.827656 48 H 3.557313 5.134205 4.548542 4.419577 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301518 0.0724441 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4755966972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000004 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2834 2410. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3624 724. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000346 -0.000000003 2 9 0.000000165 0.000000875 0.000000496 3 9 -0.000000056 0.000000597 0.000000108 4 8 -0.000000153 0.000000166 -0.000000077 5 7 0.000000419 -0.000000422 0.000000645 6 7 0.000000442 -0.000000536 0.000000276 7 7 0.000000755 -0.000000369 0.000000649 8 7 -0.000000174 -0.000000081 -0.000000419 9 7 -0.000000373 -0.000001750 -0.000000709 10 6 0.000000386 -0.000000160 0.000000381 11 6 0.000000629 0.000000282 0.000000472 12 6 0.000000266 0.000000352 0.000000286 13 6 0.000000049 -0.000000090 0.000000109 14 6 -0.000000030 0.000000606 0.000000033 15 6 -0.000000371 0.000000545 -0.000000239 16 6 -0.000000246 0.000000317 -0.000000303 17 6 0.000000029 -0.000000034 -0.000000117 18 6 -0.000000347 -0.000000285 0.000000361 19 6 -0.000000620 -0.000001270 -0.000000909 20 6 -0.000000210 -0.000000464 -0.000000576 21 6 -0.000000121 -0.000000725 -0.000000243 22 6 -0.000000299 -0.000000953 -0.000000401 23 6 -0.000000301 -0.000001140 -0.000000616 24 6 -0.000000382 -0.000000985 -0.000000535 25 6 -0.000000400 -0.000000578 -0.000000397 26 6 0.000000148 0.000000527 0.000000147 27 6 -0.000000154 0.000000494 0.000000251 28 6 0.000000129 0.000000668 -0.000000007 29 6 0.000000154 0.000000883 0.000000406 30 6 0.000000113 0.000000992 0.000000506 31 6 0.000000459 0.000000637 0.000000188 32 1 0.000000532 -0.000000768 0.000000452 33 1 0.000000574 0.000000231 0.000000676 34 1 -0.000000074 -0.000000053 -0.000000126 35 1 0.000000144 0.000000592 0.000000221 36 1 -0.000000178 -0.000000019 -0.000000138 37 1 -0.000000107 -0.000000565 -0.000000227 38 1 -0.000000205 -0.000001080 -0.000000515 39 1 -0.000000530 -0.000001036 -0.000000693 40 1 -0.000000354 -0.000000530 -0.000000482 41 1 -0.000000068 0.000000235 -0.000000018 42 1 0.000000187 0.000001059 0.000000353 43 1 0.000000324 0.000001149 0.000000554 44 1 0.000000411 0.000000279 0.000000583 45 1 0.000000322 0.000000024 0.000000237 46 1 -0.000000370 0.000000456 -0.000000291 47 1 -0.000000355 0.000000767 -0.000000247 48 1 -0.000000288 0.000000813 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001750 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000100 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 36 68 DE= 2.46D-11 DEPred=-1.08D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 7.62D-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 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00268 0.00299 0.00344 0.00368 0.00675 Eigenvalues --- 0.00867 0.00986 0.01243 0.01433 0.01647 Eigenvalues --- 0.01812 0.01888 0.01998 0.02111 0.02125 Eigenvalues --- 0.02175 0.02186 0.02214 0.02221 0.02230 Eigenvalues --- 0.02236 0.02241 0.02258 0.02264 0.02272 Eigenvalues --- 0.02286 0.02298 0.02307 0.02343 0.02446 Eigenvalues --- 0.02458 0.02526 0.02697 0.03280 0.04435 Eigenvalues --- 0.04835 0.04984 0.05188 0.05426 0.05523 Eigenvalues --- 0.05611 0.05972 0.06688 0.06921 0.07252 Eigenvalues --- 0.07292 0.08489 0.08551 0.09579 0.12576 Eigenvalues --- 0.15170 0.15551 0.15729 0.15934 0.15975 Eigenvalues --- 0.15984 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16034 0.16048 0.16255 0.17316 0.17445 Eigenvalues --- 0.19077 0.19303 0.20476 0.21909 0.22036 Eigenvalues --- 0.22373 0.22778 0.23049 0.23317 0.23692 Eigenvalues --- 0.23854 0.24167 0.24576 0.24812 0.24949 Eigenvalues --- 0.25001 0.25159 0.25740 0.25947 0.26660 Eigenvalues --- 0.27577 0.29210 0.29601 0.30376 0.30776 Eigenvalues --- 0.32908 0.33665 0.34057 0.34555 0.34691 Eigenvalues --- 0.34732 0.34934 0.35011 0.35191 0.35502 Eigenvalues --- 0.35537 0.35570 0.35600 0.35608 0.35672 Eigenvalues --- 0.35820 0.35974 0.36076 0.36303 0.36586 Eigenvalues --- 0.38689 0.40174 0.40500 0.42403 0.42736 Eigenvalues --- 0.43299 0.43679 0.45695 0.46108 0.46219 Eigenvalues --- 0.46879 0.47298 0.47447 0.47617 0.47908 Eigenvalues --- 0.48483 0.49075 0.49975 0.51321 0.52078 Eigenvalues --- 0.52558 0.53054 0.54029 0.55671 0.59902 Eigenvalues --- 0.64064 0.67170 1.30506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.04838707D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68441978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 -0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12450 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89689 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 0.00000 -0.00000 -0.00000 1.91231 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93295 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90820 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14092 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 -0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 0.00000 0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10769 0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A53 2.07757 -0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 0.00000 0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13535 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 -0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14235 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11357 0.00000 0.00000 0.00002 0.00002 3.11359 D3 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25992 -0.00000 0.00000 0.00001 0.00001 1.25993 D6 -0.84859 0.00000 0.00000 0.00002 0.00002 -0.84858 D7 -2.94679 -0.00000 0.00000 0.00001 0.00001 -2.94678 D8 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11697 0.00000 0.00000 0.00000 0.00000 3.11698 D10 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00203 D11 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D12 -3.11483 -0.00000 0.00000 -0.00000 -0.00000 -3.11484 D13 0.03519 -0.00000 0.00000 -0.00000 -0.00000 0.03518 D14 -1.56592 0.00000 0.00000 0.00000 0.00000 -1.56591 D15 2.57478 -0.00000 0.00000 0.00000 0.00000 2.57478 D16 0.53458 0.00000 0.00000 0.00000 0.00000 0.53458 D17 1.54399 0.00000 0.00000 0.00001 0.00001 1.54400 D18 -0.59849 -0.00000 0.00000 0.00001 0.00001 -0.59849 D19 -2.63870 0.00000 0.00000 0.00001 0.00001 -2.63869 D20 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D21 3.13438 -0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13543 -0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D25 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D26 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D27 -3.12025 -0.00000 0.00000 -0.00002 -0.00002 -3.12026 D28 0.01279 0.00000 0.00000 0.00000 0.00000 0.01279 D29 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D30 0.91991 -0.00000 0.00000 0.00001 0.00001 0.91992 D31 3.03582 -0.00000 0.00000 0.00001 0.00001 3.03582 D32 -1.12895 0.00000 0.00000 0.00001 0.00001 -1.12894 D33 3.04687 0.00000 0.00000 0.00001 0.00001 3.04688 D34 -1.12041 0.00000 0.00000 0.00001 0.00001 -1.12040 D35 0.99800 0.00000 0.00000 0.00001 0.00001 0.99802 D36 -1.14584 -0.00000 0.00000 0.00001 0.00001 -1.14583 D37 0.97006 -0.00000 0.00000 0.00001 0.00001 0.97007 D38 3.08848 0.00000 0.00000 0.00001 0.00001 3.08849 D39 -1.05190 -0.00000 0.00000 0.00000 0.00000 -1.05190 D40 1.07795 0.00000 0.00000 0.00001 0.00001 1.07795 D41 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13992 D42 3.12061 0.00000 0.00000 0.00001 0.00001 3.12062 D43 -1.03272 0.00000 0.00000 0.00001 0.00001 -1.03271 D44 1.03259 -0.00000 0.00000 0.00000 0.00000 1.03260 D45 1.01067 -0.00000 0.00000 0.00001 0.00001 1.01067 D46 3.14052 0.00000 0.00000 0.00001 0.00001 3.14053 D47 -1.07736 -0.00000 0.00000 0.00000 0.00000 -1.07735 D48 -0.01144 -0.00000 0.00000 -0.00000 -0.00000 -0.01145 D49 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D50 2.06645 0.00000 0.00000 -0.00001 -0.00001 2.06645 D51 -1.05884 0.00000 0.00000 -0.00000 -0.00000 -1.05884 D52 -2.10762 -0.00000 0.00000 -0.00001 -0.00001 -2.10763 D53 1.05027 -0.00000 0.00000 -0.00000 -0.00000 1.05027 D54 1.00238 -0.00000 0.00000 -0.00000 -0.00000 1.00238 D55 3.09682 -0.00000 0.00000 -0.00000 -0.00000 3.09682 D56 -1.09521 -0.00000 0.00000 -0.00000 -0.00000 -1.09521 D57 -1.14168 0.00000 0.00000 0.00000 0.00000 -1.14168 D58 0.95277 0.00000 0.00000 0.00000 0.00000 0.95277 D59 3.04392 0.00000 0.00000 0.00000 0.00000 3.04392 D60 3.07894 -0.00000 0.00000 -0.00000 -0.00000 3.07894 D61 -1.10980 -0.00000 0.00000 -0.00000 -0.00000 -1.10980 D62 0.98135 -0.00000 0.00000 -0.00000 -0.00000 0.98135 D63 2.38501 -0.00000 0.00000 -0.00006 -0.00006 2.38494 D64 -0.78758 -0.00000 0.00000 -0.00004 -0.00004 -0.78762 D65 -1.74567 -0.00000 0.00000 -0.00006 -0.00006 -1.74573 D66 1.36494 -0.00000 0.00000 -0.00004 -0.00004 1.36489 D67 0.32427 -0.00000 0.00000 -0.00006 -0.00006 0.32421 D68 -2.84832 -0.00000 0.00000 -0.00004 -0.00004 -2.84836 D69 -0.01243 0.00000 0.00000 0.00000 0.00000 -0.01243 D70 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D71 3.10653 0.00000 0.00000 -0.00000 -0.00000 3.10653 D72 -0.02163 -0.00000 0.00000 0.00000 0.00000 -0.02163 D73 2.84546 -0.00000 0.00000 -0.00006 -0.00006 2.84539 D74 -0.29821 -0.00000 0.00000 -0.00006 -0.00006 -0.29827 D75 -0.31024 -0.00000 0.00000 -0.00006 -0.00006 -0.31030 D76 2.82929 -0.00000 0.00000 -0.00006 -0.00006 2.82922 D77 3.12889 -0.00000 0.00000 -0.00000 -0.00000 3.12888 D78 -0.03060 -0.00000 0.00000 -0.00000 -0.00000 -0.03060 D79 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D80 3.11305 -0.00000 0.00000 -0.00000 -0.00000 3.11304 D81 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D82 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D83 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D84 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D85 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D86 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D87 -3.11736 -0.00000 0.00000 0.00000 0.00000 -3.11735 D88 0.01518 0.00000 0.00000 0.00000 0.00000 0.01518 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D92 -3.13175 0.00000 0.00000 0.00000 0.00000 -3.13175 D93 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D94 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D95 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D100 0.00407 0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D102 0.01442 0.00000 0.00000 0.00000 0.00000 0.01443 D103 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-7.574280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977004 7.926776 6.671599 2 9 0 -1.995469 10.816289 2.821816 3 9 0 2.361797 9.384850 -0.060040 4 8 0 1.085301 8.420437 4.463554 5 7 0 1.126572 11.194117 5.091344 6 7 0 2.136241 10.915695 5.946903 7 7 0 2.712283 12.610455 4.572615 8 7 0 -0.491012 7.381813 6.489708 9 7 0 3.766929 4.254399 11.993168 10 6 0 3.059175 11.788218 5.596763 11 6 0 1.491601 12.203754 4.282789 12 6 0 -0.102518 10.427930 5.113350 13 6 0 -0.055454 9.191597 4.176692 14 6 0 -1.349963 8.337162 4.372012 15 6 0 -1.364793 7.114922 3.443278 16 6 0 -1.476348 7.878736 5.801882 17 6 0 -2.193025 7.230530 8.033388 18 6 0 -0.873611 7.014396 7.765434 19 6 0 2.984401 4.723145 11.280993 20 6 0 0.121739 6.432062 8.682926 21 6 0 -0.114299 6.373291 10.060597 22 6 0 0.817890 5.811711 10.914943 23 6 0 2.013766 5.303418 10.398943 24 6 0 2.264802 5.364278 9.025745 25 6 0 1.323491 5.925030 8.179358 26 6 0 0.066501 9.650688 2.727067 27 6 0 1.175800 9.299311 1.962192 28 6 0 1.278333 9.739990 0.654538 29 6 0 0.313171 10.529162 0.055920 30 6 0 -0.798738 10.887124 0.807614 31 6 0 -0.898468 10.445634 2.113514 32 1 0 4.014099 11.838681 6.100834 33 1 0 0.844428 12.606695 3.517251 34 1 0 0.922084 7.982238 5.321106 35 1 0 -2.207820 8.970837 4.138286 36 1 0 -2.743215 7.005227 8.934122 37 1 0 -1.027511 6.784401 10.475254 38 1 0 0.628441 5.772152 11.981182 39 1 0 3.192576 4.970476 8.627364 40 1 0 1.512915 5.967198 7.114066 41 1 0 1.952797 8.684028 2.394459 42 1 0 0.432525 10.852807 -0.970790 43 1 0 -1.588967 11.502876 0.395270 44 1 0 -0.928859 11.082228 4.836478 45 1 0 -0.243741 10.104458 6.143917 46 1 0 -0.480481 6.499496 3.616465 47 1 0 -2.253822 6.508271 3.627320 48 1 0 -1.373902 7.424022 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912589 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649890 4.233975 4.798171 0.000000 5 N 5.478326 3.878228 5.597855 2.844138 0.000000 6 N 5.966916 5.181417 6.203042 3.087250 1.352380 7 N 7.662282 5.333597 5.655870 4.496134 2.188510 8 N 2.551514 5.245231 7.419560 2.769260 4.371002 9 N 9.342702 12.664017 13.174815 9.013440 10.137374 10 C 7.245789 5.847598 6.185624 4.064762 2.084073 11 C 6.630791 4.027301 5.250107 3.809363 1.344015 12 C 4.116622 2.997534 5.824503 2.421399 1.448513 13 C 4.044724 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994304 5.875194 2.438406 3.848747 15 C 3.698701 3.805796 5.595827 2.957751 5.055972 16 C 1.735132 4.216574 7.166720 2.940511 4.274554 17 C 1.718676 6.329074 9.533681 4.990693 5.948560 18 C 2.540310 6.336585 8.793461 4.088606 5.349912 19 C 8.188291 11.553492 12.277547 7.984612 9.145313 20 C 3.985198 7.619489 9.496119 4.762896 6.048662 21 C 4.700393 8.699367 10.845636 6.079205 7.033747 22 C 6.072947 9.922676 11.644794 6.964006 7.935987 23 C 6.758911 10.192084 11.232522 6.768065 7.978600 24 C 6.291655 9.293173 9.936091 5.616486 7.124752 25 C 4.977407 7.977667 8.996451 4.482298 6.110474 26 C 5.272014 2.370511 3.620362 2.359419 3.015912 27 C 6.427141 3.618994 2.345918 2.652814 3.658456 28 C 7.589510 4.071031 1.345600 4.035726 4.671484 29 C 7.833574 3.614200 2.349418 4.946731 5.143859 30 C 6.920609 2.343969 3.605362 4.795836 4.706528 31 C 5.607237 1.357382 4.059424 3.682316 3.678109 32 H 8.031456 6.921860 6.834307 4.789878 3.126075 33 H 6.815783 3.428440 5.047742 4.298635 2.133718 34 H 4.126717 4.773930 5.744287 0.976756 3.226573 35 H 2.845941 2.276814 6.219224 3.354606 4.119401 36 H 2.454163 7.241795 10.612196 6.053621 6.876699 37 H 4.424176 8.704492 11.368473 6.578839 7.285063 38 H 6.770030 10.780641 12.690435 7.983537 8.781555 39 H 7.115366 9.736206 9.779973 5.803460 7.450202 40 H 4.918851 7.365178 7.991793 3.636819 5.617949 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865249 4.503370 2.589682 5.989543 6.111273 43 H 7.355777 2.554363 4.505760 5.762298 5.433470 44 H 4.185623 2.295048 6.138843 3.358726 2.074192 45 H 3.534327 3.822513 6.767256 2.725050 2.042798 46 H 4.195664 4.643420 5.469964 2.619016 5.176615 47 H 3.435518 4.390284 6.570789 3.937691 5.960502 48 H 4.593128 3.474835 4.882236 3.363346 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436825 6.424565 0.000000 9 N 9.142720 11.224997 7.628818 0.000000 10 C 1.317460 1.358414 5.728663 9.908246 0.000000 11 C 2.200894 1.318890 5.661481 11.305721 2.087221 12 C 2.438190 3.602627 3.365132 10.020829 3.475684 13 C 3.302982 4.416527 2.969019 10.004191 4.296505 14 C 4.613321 5.899417 2.476918 10.046569 5.731518 15 C 5.742060 6.935333 3.180481 10.373900 6.785918 16 C 4.721753 6.437771 1.300355 8.885933 5.991419 17 C 6.056105 8.061178 2.302756 7.749728 7.368532 18 C 5.252275 7.373507 1.381613 6.857546 6.554336 19 C 8.217029 10.357898 6.488715 1.157267 9.068148 20 C 5.625567 7.859905 2.467325 5.383989 6.844073 21 C 6.528463 8.775518 3.729648 4.825813 7.701829 22 C 7.243626 9.488771 4.874541 3.504942 8.308130 23 C 7.164727 9.371596 5.086822 2.591443 8.136734 24 C 6.349333 8.516906 4.253991 3.506255 7.325022 25 C 5.527310 7.722192 2.875684 4.827685 6.637723 26 C 4.031304 4.377948 4.429004 11.343444 4.664792 27 C 4.406026 4.487623 5.191672 11.523262 4.790811 28 C 5.488845 5.064298 6.537644 12.839367 5.638460 29 C 6.178728 5.521600 7.207368 13.921171 6.310841 30 C 5.918379 5.428846 6.683419 13.782416 6.215418 31 C 4.911750 4.875567 5.357620 12.558061 5.440450 32 H 2.098082 2.150770 6.349088 9.607395 1.080977 33 H 3.229779 2.145388 6.157783 12.253287 3.146329 34 H 3.235888 5.018510 1.929503 8.155142 4.373629 35 H 5.091604 6.135379 3.316867 10.938079 6.148661 36 H 6.929958 8.955656 3.345055 7.701091 8.226949 37 H 6.898034 9.097808 4.065626 5.629532 8.095607 38 H 8.071060 10.295225 5.830993 3.486234 9.102874 39 H 6.606537 8.662618 4.894174 3.488738 7.462167 40 H 5.122346 7.213205 2.531143 5.640913 6.211071 41 H 4.199268 4.553901 4.943585 10.726039 4.595087 42 H 7.124681 6.246276 8.280081 14.923855 7.134917 43 H 6.711378 6.097352 7.438470 14.687998 6.981560 44 H 3.264294 3.957653 4.076511 10.949333 4.120786 45 H 2.522149 4.181757 2.755632 9.193607 3.747490 46 H 5.637463 6.960732 3.005681 9.656610 6.664932 47 H 6.639165 7.924168 3.473304 10.550679 7.744965 48 H 6.092314 6.951998 4.187288 11.338669 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387879 1.551793 0.000000 14 C 4.799269 2.544997 1.563318 0.000000 15 C 5.895759 3.918992 2.562195 1.535135 0.000000 16 C 5.460966 2.976554 2.526616 1.506870 2.481708 17 C 7.237156 4.808348 4.825878 3.916767 4.665667 18 C 6.682252 4.390939 4.276524 3.673137 4.351138 19 C 10.351948 8.950612 8.926302 8.920866 9.277169 20 C 7.385808 5.362753 5.287019 4.937538 5.489079 21 C 8.363987 6.396521 6.524312 6.143586 6.775150 22 C 9.235669 7.470951 7.588833 7.340806 7.892290 23 C 9.235510 7.660077 7.623387 7.539375 7.942134 24 C 8.358942 6.822874 6.598884 6.600135 6.884958 25 C 7.391475 5.631165 5.347269 5.240384 5.574332 26 C 3.311997 2.515357 1.525467 2.537236 2.998611 27 C 3.731044 3.582970 2.536059 3.621111 3.663302 28 C 4.390879 4.718158 3.805955 4.763978 4.653404 29 C 4.696741 5.075495 4.348072 5.118548 5.093799 30 C 4.365318 4.385766 3.844213 4.417136 4.636448 31 C 3.675482 3.103686 2.557340 3.122550 3.616542 32 H 3.130745 4.462273 5.222129 6.634954 7.636031 33 H 1.080389 2.862037 3.592707 4.875949 5.919941 34 H 4.384479 2.659771 1.930755 2.487760 3.083550 35 H 4.915114 2.739738 2.163999 1.091829 2.153637 36 H 8.160469 5.769443 5.885356 4.952579 5.662283 37 H 8.605925 6.548353 6.812589 6.305918 7.047815 38 H 10.068556 8.329327 8.548122 8.269996 8.869714 39 H 8.607495 7.279405 6.940896 7.076528 7.227932 40 H 6.849177 5.148847 4.635159 4.618621 4.803453 41 H 4.020817 3.828562 2.732591 3.865134 3.816873 42 H 5.526915 6.122381 5.430866 6.168571 6.056907 43 H 5.009384 5.062146 4.689651 5.088551 5.347406 44 H 2.724522 1.089772 2.184637 2.815749 4.227358 45 H 3.298826 1.089333 2.176865 2.736185 4.181810 46 H 6.072204 4.220914 2.782429 2.168840 1.091215 47 H 6.848092 4.711700 3.512103 2.171720 1.091911 48 H 5.883366 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027464 2.501068 3.716758 1.398980 22 C 5.973233 4.402502 3.771874 2.452089 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933548 3.763098 2.452553 2.418762 25 C 4.160344 3.753868 2.487028 3.717968 1.398167 26 C 3.869714 6.254572 5.763592 10.293904 6.770144 27 C 4.878027 7.244878 6.564948 10.538139 7.382440 28 C 6.127617 8.532007 7.913569 11.874382 8.759857 29 C 6.575958 8.988993 8.555621 12.916949 9.552387 30 C 5.869606 8.217453 7.963347 12.727861 9.094800 31 C 4.530671 6.859860 6.611975 11.483302 7.765742 32 H 6.776101 7.968576 7.066422 8.861443 7.144872 33 H 5.741005 7.650148 7.229974 11.269673 8.082856 34 H 2.448334 4.198267 3.183705 7.098950 3.787536 35 H 2.120209 4.266228 4.331740 9.798995 5.703154 36 H 3.489827 1.079255 2.204844 6.597067 2.932504 37 H 4.820729 2.742292 2.723914 4.581859 2.158092 38 H 6.859416 5.066816 4.644552 2.672308 3.401577 39 H 6.183864 5.870720 4.631890 2.673248 3.401376 40 H 3.783054 4.021835 2.686338 4.590884 2.147741 41 H 4.900823 7.148288 6.294730 9.783828 6.925961 42 H 7.639239 10.054333 9.631251 13.935243 10.622325 43 H 6.509880 8.772610 8.658956 13.615411 9.865339 44 H 3.390297 5.162744 5.012892 9.863230 6.125598 45 H 2.567128 3.953387 3.546059 8.109808 4.479580 46 H 2.769495 4.793373 4.199240 8.596849 5.102572 47 H 2.685398 4.465287 4.391484 9.444807 5.586434 48 H 3.436862 5.699106 5.407456 10.257625 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034592 9.074340 9.030409 7.929639 6.722204 27 C 8.706900 9.614739 9.372733 8.158688 7.075362 28 C 10.087022 10.996331 10.732076 9.497214 8.436758 29 C 10.841935 11.850210 11.712325 10.532932 9.391967 30 C 10.317986 11.425034 11.449085 10.364593 9.136129 31 C 8.964097 10.093775 10.177025 9.143599 7.884633 32 H 7.911629 8.349597 8.073707 7.316628 6.821357 33 H 9.087896 10.044818 10.102618 9.209428 8.161458 34 H 5.111318 6.001088 5.843995 4.730851 3.544409 35 H 6.797340 8.065859 8.394497 7.543133 6.170685 36 H 2.929077 4.246129 5.260298 5.270801 4.274879 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082824 41 H 8.269344 9.062939 8.689304 7.422401 6.439966 42 H 11.918748 12.916338 12.750171 11.550406 10.430820 43 H 11.041098 12.200240 12.307983 11.270272 10.009337 44 H 7.080184 8.232692 8.543694 7.774598 6.545580 45 H 5.410984 6.505185 6.800851 6.088270 4.905799 46 H 6.455761 7.444904 7.324881 6.171354 4.940073 47 H 6.781064 7.939148 8.094373 7.132298 5.818797 48 H 7.837397 8.942186 8.944717 7.837471 6.554477 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634992 5.624295 6.446011 7.207821 7.217134 33 H 3.157140 3.669714 4.074481 4.071755 3.605419 34 H 3.200748 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988122 5.044749 4.092805 36 H 7.308933 8.320415 9.602254 10.029062 9.213590 37 H 8.333479 9.146123 10.511845 11.152721 10.504663 38 H 10.049750 10.635818 12.019108 12.842914 12.371274 39 H 8.154154 8.199433 9.485701 10.614123 10.587058 40 H 5.908128 6.144789 7.484283 8.489307 8.325909 41 H 2.145501 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736725 3.983704 4.915478 4.970137 4.035684 45 H 3.460783 4.488895 5.708137 6.128151 5.421874 46 H 3.319673 3.649500 4.729401 5.435584 5.219407 47 H 4.008633 4.724919 5.635384 5.959188 5.407621 48 H 2.672433 3.194769 3.928543 4.238834 3.853482 31 32 33 34 35 31 C 0.000000 32 H 6.478627 0.000000 33 H 3.111004 4.160716 0.000000 34 H 4.435243 5.004067 4.964426 0.000000 35 H 2.826506 7.126598 4.787626 3.488938 0.000000 36 H 7.858765 8.777875 8.578468 5.238593 5.210595 37 H 9.129073 8.372522 9.263750 5.639236 6.806672 38 H 11.024689 9.101865 10.880982 7.023341 8.932356 39 H 9.441622 7.364135 9.483611 5.015693 8.082015 40 H 7.132790 6.461956 7.580691 2.761191 5.632138 41 H 3.363317 5.285642 4.228056 3.181217 4.520390 42 H 3.383823 7.987958 4.836144 6.933093 6.051106 43 H 2.132349 8.003785 4.109330 6.554703 4.561182 44 H 2.796553 5.157872 2.684941 3.642910 2.565382 45 H 4.097465 4.597672 3.787437 2.557340 3.027417 46 H 4.243298 7.408119 6.250048 2.659232 3.059987 47 H 4.430736 8.591762 6.841202 3.889457 2.515439 48 H 3.071875 7.889221 5.747743 3.759637 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316785 0.000000 38 H 4.708834 2.456552 0.000000 39 H 6.282350 4.951177 4.297158 0.000000 40 H 4.743917 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819868 10.106345 7.360477 5.463456 42 H 11.090377 12.235013 13.914202 11.590696 9.507960 43 H 9.719729 11.143847 13.114552 11.545682 9.241625 44 H 6.058424 7.090616 9.037084 8.289182 6.108453 45 H 4.861876 5.513398 7.321424 6.658345 4.598256 46 H 5.801138 6.886465 8.469193 6.398309 4.060811 47 H 5.352440 6.962348 8.867713 7.551722 5.161247 48 H 6.692332 8.111161 9.929699 8.105112 5.719168 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474233 5.969117 4.509659 0.000000 45 H 4.571744 7.185848 6.067302 1.770541 0.000000 46 H 3.490891 6.389663 6.052987 4.763497 4.409060 47 H 4.893824 6.872704 5.986172 4.913112 4.827654 48 H 3.557323 5.134222 4.548552 4.419580 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301523 0.0724436 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752700594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000019 0.000028 -0.000035 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2194. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2946 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2194. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2783 368. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000082 0.000000288 -0.000000026 2 9 0.000000230 0.000000807 0.000000507 3 9 -0.000000142 0.000000606 0.000000138 4 8 -0.000000091 0.000000138 -0.000000100 5 7 0.000000412 -0.000000223 0.000000465 6 7 0.000000401 -0.000000392 0.000000061 7 7 0.000000593 -0.000000231 0.000000534 8 7 0.000000074 -0.000000206 0.000000122 9 7 -0.000000369 -0.000001736 -0.000000724 10 6 0.000000695 -0.000000421 0.000000696 11 6 0.000000573 0.000000037 0.000000520 12 6 0.000000315 0.000000342 0.000000464 13 6 0.000000368 0.000000347 0.000000298 14 6 -0.000000165 0.000000389 -0.000000066 15 6 -0.000000240 0.000000560 -0.000000227 16 6 -0.000000475 0.000000506 0.000000053 17 6 -0.000000062 0.000000028 -0.000000077 18 6 -0.000000174 -0.000000125 -0.000000488 19 6 -0.000000667 -0.000001242 -0.000000945 20 6 -0.000000281 -0.000000498 -0.000000323 21 6 -0.000000206 -0.000000673 -0.000000244 22 6 -0.000000242 -0.000001010 -0.000000413 23 6 -0.000000313 -0.000001147 -0.000000533 24 6 -0.000000380 -0.000000914 -0.000000584 25 6 -0.000000271 -0.000000672 -0.000000514 26 6 0.000000138 0.000000465 0.000000172 27 6 -0.000000080 0.000000477 0.000000083 28 6 0.000000178 0.000000605 0.000000076 29 6 0.000000082 0.000000869 0.000000410 30 6 0.000000241 0.000000974 0.000000374 31 6 0.000000259 0.000000741 0.000000368 32 1 0.000000567 -0.000000721 0.000000415 33 1 0.000000640 0.000000188 0.000000642 34 1 -0.000000142 -0.000000102 -0.000000173 35 1 -0.000000026 0.000000575 0.000000119 36 1 -0.000000118 -0.000000107 -0.000000171 37 1 -0.000000123 -0.000000635 -0.000000267 38 1 -0.000000257 -0.000001163 -0.000000496 39 1 -0.000000466 -0.000000966 -0.000000691 40 1 -0.000000384 -0.000000440 -0.000000438 41 1 -0.000000076 0.000000225 -0.000000000 42 1 0.000000179 0.000001051 0.000000379 43 1 0.000000324 0.000001179 0.000000568 44 1 0.000000476 0.000000260 0.000000437 45 1 0.000000181 -0.000000034 0.000000262 46 1 -0.000000411 0.000000443 -0.000000310 47 1 -0.000000392 0.000000757 -0.000000244 48 1 -0.000000293 0.000000802 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001736 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000068 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 36 69 DE= -2.86D-11 DEPred=-7.57D-11 R= 3.78D-01 Trust test= 3.78D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00292 0.00370 0.00398 0.00668 Eigenvalues --- 0.00870 0.00989 0.01223 0.01463 0.01649 Eigenvalues --- 0.01812 0.01888 0.02028 0.02110 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02221 0.02230 Eigenvalues --- 0.02237 0.02241 0.02258 0.02264 0.02273 Eigenvalues --- 0.02289 0.02299 0.02309 0.02342 0.02447 Eigenvalues --- 0.02457 0.02525 0.02696 0.03284 0.04423 Eigenvalues --- 0.04790 0.04975 0.05171 0.05410 0.05527 Eigenvalues --- 0.05611 0.05973 0.06691 0.06919 0.07298 Eigenvalues --- 0.07470 0.08494 0.08559 0.09588 0.12565 Eigenvalues --- 0.15184 0.15519 0.15683 0.15932 0.15973 Eigenvalues --- 0.15986 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16034 0.16042 0.16256 0.17331 0.17435 Eigenvalues --- 0.19045 0.19190 0.20526 0.21884 0.22031 Eigenvalues --- 0.22368 0.22784 0.23045 0.23283 0.23682 Eigenvalues --- 0.23843 0.24158 0.24581 0.24818 0.24942 Eigenvalues --- 0.25002 0.25166 0.25755 0.25963 0.26653 Eigenvalues --- 0.27451 0.29213 0.29605 0.30338 0.30744 Eigenvalues --- 0.32895 0.33644 0.34077 0.34544 0.34693 Eigenvalues --- 0.34731 0.34929 0.35002 0.35142 0.35502 Eigenvalues --- 0.35536 0.35568 0.35598 0.35607 0.35669 Eigenvalues --- 0.35817 0.35975 0.36068 0.36306 0.36576 Eigenvalues --- 0.38644 0.40240 0.40460 0.42399 0.42717 Eigenvalues --- 0.43250 0.43658 0.45679 0.46090 0.46147 Eigenvalues --- 0.46839 0.47285 0.47456 0.47596 0.47897 Eigenvalues --- 0.48469 0.49031 0.49925 0.51306 0.52061 Eigenvalues --- 0.52512 0.53050 0.54011 0.55627 0.59883 Eigenvalues --- 0.63970 0.67177 1.30486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.36810924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51185468D-03 Quartic linear search produced a step of -0.39473. Iteration 1 RMS(Cart)= 0.00002868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 0.00000 -0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 -0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 -0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57680 -0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 -0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 0.00000 2.12449 A11 2.15184 0.00000 -0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 -0.00000 0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 -0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 -0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 -0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 -0.00000 0.00000 0.00000 1.86918 A24 1.91231 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 -0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 -0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 -0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 0.00000 0.00000 -0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 -0.00000 0.00000 -0.00000 1.90821 A31 1.90179 0.00000 -0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 -0.00000 -0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 -0.00000 0.00000 -0.00000 1.88832 A39 1.98318 0.00000 -0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 0.00000 -0.00000 0.00000 -0.00000 2.14093 A41 2.15871 -0.00000 0.00000 -0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 -0.00000 0.00000 1.92825 A43 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 -0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 0.00000 -0.00000 0.00000 -0.00000 1.99023 A46 2.08625 -0.00000 0.00000 -0.00000 0.00000 2.08625 A47 2.20663 -0.00000 -0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 0.00000 -0.00000 0.00000 2.09395 A50 2.07654 0.00000 -0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 -0.00000 0.00000 -0.00000 0.00000 2.10768 A52 2.09779 -0.00000 0.00000 -0.00000 0.00000 2.09779 A53 2.07758 0.00000 -0.00000 0.00000 -0.00000 2.07758 A54 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 0.00000 -0.00000 0.00000 -0.00000 2.09370 A57 2.09324 -0.00000 0.00000 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0.00002 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 -0.00000 0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D123 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.506784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977013 7.926755 6.671594 2 9 0 -1.995466 10.816300 2.821822 3 9 0 2.361779 9.384833 -0.060050 4 8 0 1.085296 8.420434 4.463551 5 7 0 1.126588 11.194107 5.091344 6 7 0 2.136251 10.915679 5.946908 7 7 0 2.712313 12.610431 4.572618 8 7 0 -0.491014 7.381825 6.489712 9 7 0 3.766939 4.254428 11.993173 10 6 0 3.059194 11.788193 5.596770 11 6 0 1.491629 12.203739 4.282787 12 6 0 -0.102511 10.427933 5.113349 13 6 0 -0.055455 9.191599 4.176692 14 6 0 -1.349968 8.337170 4.372015 15 6 0 -1.364807 7.114931 3.443278 16 6 0 -1.476353 7.878740 5.801884 17 6 0 -2.193034 7.230509 8.033381 18 6 0 -0.873615 7.014393 7.765433 19 6 0 2.984409 4.723168 11.280996 20 6 0 0.121737 6.432065 8.682926 21 6 0 -0.114321 6.373252 10.060592 22 6 0 0.817871 5.811678 10.914939 23 6 0 2.013770 5.303434 10.398946 24 6 0 2.264826 5.364336 9.025753 25 6 0 1.323512 5.925081 8.179365 26 6 0 0.066497 9.650688 2.727066 27 6 0 1.175791 9.299304 1.962187 28 6 0 1.278321 9.739980 0.654532 29 6 0 0.313161 10.529157 0.055917 30 6 0 -0.798743 10.887127 0.807615 31 6 0 -0.898470 10.445639 2.113516 32 1 0 4.014116 11.838649 6.100844 33 1 0 0.844463 12.606682 3.517245 34 1 0 0.922080 7.982238 5.321105 35 1 0 -2.207823 8.970849 4.138292 36 1 0 -2.743226 7.005194 8.934110 37 1 0 -1.027552 6.784324 10.475245 38 1 0 0.628405 5.772086 11.981174 39 1 0 3.192619 4.970573 8.627377 40 1 0 1.512952 5.967280 7.114077 41 1 0 1.952786 8.684017 2.394452 42 1 0 0.432512 10.852800 -0.970793 43 1 0 -1.588970 11.502883 0.395273 44 1 0 -0.928843 11.082239 4.836473 45 1 0 -0.243741 10.104465 6.143916 46 1 0 -0.480497 6.499501 3.616462 47 1 0 -2.253838 6.508285 3.627322 48 1 0 -1.373917 7.424033 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912601 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649895 4.233975 4.798171 0.000000 5 N 5.478350 3.878233 5.597860 2.844133 0.000000 6 N 5.966934 5.181421 6.203055 3.087248 1.352380 7 N 7.662307 5.333609 5.655880 4.496127 2.188510 8 N 2.551514 5.245227 7.419559 2.769258 4.370991 9 N 9.342702 12.664010 13.174814 9.013436 10.137349 10 C 7.245809 5.847607 6.185640 4.064758 2.084073 11 C 6.630818 4.027312 5.250108 3.809354 1.344015 12 C 4.116647 2.997533 5.824504 2.421400 1.448513 13 C 4.044733 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875191 2.438406 3.848747 15 C 3.698688 3.805794 5.595820 2.957752 5.055971 16 C 1.735131 4.216575 7.166718 2.940512 4.274555 17 C 1.718676 6.329082 9.533681 4.990697 5.948577 18 C 2.540310 6.336587 8.793460 4.088607 5.349913 19 C 8.188291 11.553486 12.277545 7.984608 9.145291 20 C 3.985199 7.619488 9.496118 4.762896 6.048655 21 C 4.700392 8.699377 10.845648 6.079218 7.033769 22 C 6.072946 9.922683 11.644804 6.964016 7.936000 23 C 6.758912 10.192079 11.232521 6.768062 7.978581 24 C 6.291657 9.293157 9.936076 5.616468 7.124703 25 C 4.977409 7.977651 8.996436 4.482277 6.110425 26 C 5.272020 2.370511 3.620361 2.359418 3.015915 27 C 6.427144 3.618994 2.345918 2.652814 3.658459 28 C 7.589512 4.071031 1.345600 4.035726 4.671489 29 C 7.833577 3.614200 2.349418 4.946731 5.143866 30 C 6.920615 2.343969 3.605362 4.795836 4.706535 31 C 5.607244 1.357382 4.059424 3.682316 3.678114 32 H 8.031473 6.921869 6.834329 4.789876 3.126075 33 H 6.815814 3.428452 5.047732 4.298624 2.133718 34 H 4.126721 4.773929 5.744287 0.976756 3.226564 35 H 2.845945 2.276813 6.219222 3.354606 4.119403 36 H 2.454163 7.241805 10.612195 6.053625 6.876722 37 H 4.424174 8.704514 11.368494 6.578864 7.285114 38 H 6.770029 10.780655 12.690453 7.983555 8.781586 39 H 7.115368 9.736181 9.779948 5.803430 7.450127 40 H 4.918854 7.365151 7.991763 3.636776 5.617869 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865251 4.503370 2.589682 5.989543 6.111280 43 H 7.355784 2.554364 4.505760 5.762298 5.433478 44 H 4.185660 2.295044 6.138837 3.358725 2.074192 45 H 3.534351 3.822507 6.767259 2.725055 2.042799 46 H 4.195650 4.643418 5.469956 2.619017 5.176613 47 H 3.435496 4.390282 6.570781 3.937691 5.960501 48 H 4.593116 3.474833 4.882229 3.363347 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436810 6.424552 0.000000 9 N 9.142687 11.224956 7.628818 0.000000 10 C 1.317460 1.358414 5.728647 9.908203 0.000000 11 C 2.200894 1.318890 5.661470 11.305690 2.087221 12 C 2.438190 3.602627 3.365128 10.020818 3.475684 13 C 3.302982 4.416527 2.969016 10.004186 4.296506 14 C 4.613320 5.899418 2.476918 10.046570 5.731518 15 C 5.742059 6.935332 3.180488 10.373909 6.785918 16 C 4.721751 6.437772 1.300355 8.885933 5.991417 17 C 6.056117 8.061195 2.302755 7.749728 7.368545 18 C 5.252271 7.373505 1.381613 6.857546 6.554330 19 C 8.216998 10.357861 6.488715 1.157267 9.068108 20 C 5.625553 7.859893 2.467326 5.383989 6.844057 21 C 6.528484 8.775540 3.729651 4.825812 7.701849 22 C 7.243637 9.488781 4.874544 3.504942 8.308139 23 C 7.164700 9.371566 5.086823 2.591442 8.136700 24 C 6.349269 8.516838 4.253989 3.506255 7.324949 25 C 5.527249 7.722130 2.875681 4.827685 6.637656 26 C 4.031310 4.377954 4.429002 11.343440 4.664800 27 C 4.406035 4.487629 5.191670 11.523259 4.790821 28 C 5.488857 5.064309 6.537642 12.839364 5.638475 29 C 6.178740 5.521615 7.207365 13.921167 6.310858 30 C 5.918389 5.428862 6.683417 13.782411 6.215433 31 C 4.911757 4.875578 5.357618 12.558056 5.440461 32 H 2.098082 2.150770 6.349070 9.607343 1.080977 33 H 3.229779 2.145388 6.157775 12.253260 3.146329 34 H 3.235879 5.018499 1.929501 8.155139 4.373618 35 H 5.091604 6.135384 3.316867 10.938078 6.148663 36 H 6.929976 8.955680 3.345055 7.701092 8.226967 37 H 6.898085 9.097863 4.065631 5.629531 8.095660 38 H 8.071091 10.295257 5.830996 3.486233 9.102905 39 H 6.606445 8.662516 4.894170 3.488738 7.462059 40 H 5.122249 7.213108 2.531136 5.640912 6.210967 41 H 4.199276 4.553901 4.943583 10.726036 4.595094 42 H 7.124694 6.246293 8.280078 14.923851 7.134936 43 H 6.711388 6.097369 7.438468 14.687993 6.981576 44 H 3.264294 3.957652 4.076513 10.949326 4.120785 45 H 2.522150 4.181758 2.755628 9.193601 3.747491 46 H 5.637461 6.960728 3.005689 9.656622 6.664930 47 H 6.639163 7.924168 3.473312 10.550692 7.744964 48 H 6.092315 6.951999 4.187293 11.338678 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460969 2.976560 2.526618 1.506870 2.481707 17 C 7.237175 4.808367 4.825885 3.916766 4.665658 18 C 6.682253 4.390946 4.276526 3.673137 4.351137 19 C 10.351921 8.950603 8.926298 8.920866 9.277178 20 C 7.385800 5.362754 5.287019 4.937539 5.489082 21 C 8.364011 6.396545 6.524325 6.143590 6.775149 22 C 9.235682 7.470968 7.588843 7.340810 7.892291 23 C 9.235488 7.660070 7.623383 7.539376 7.942142 24 C 8.358887 6.822845 6.598867 6.600133 6.884972 25 C 7.391423 5.631135 5.347251 5.240381 5.574345 26 C 3.311999 2.515356 1.525467 2.537235 2.998609 27 C 3.731043 3.582970 2.536059 3.621109 3.663297 28 C 4.390882 4.718159 3.805955 4.763975 4.653398 29 C 4.696749 5.075495 4.348072 5.118546 5.093793 30 C 4.365328 4.385766 3.844212 4.417135 4.636444 31 C 3.675490 3.103685 2.557339 3.122549 3.616539 32 H 3.130745 4.462273 5.222130 6.634953 7.636031 33 H 1.080389 2.862037 3.592703 4.875951 5.919938 34 H 4.384468 2.659770 1.930754 2.487760 3.083554 35 H 4.915120 2.739739 2.163999 1.091829 2.153636 36 H 8.160495 5.769466 5.885364 4.952579 5.662272 37 H 8.605979 6.548398 6.812615 6.305926 7.047808 38 H 10.068588 8.329356 8.548139 8.270001 8.869712 39 H 8.607411 7.279358 6.940868 7.076523 7.227951 40 H 6.849093 5.148792 4.635123 4.618614 4.803474 41 H 4.020811 3.828562 2.732591 3.865132 3.816869 42 H 5.526923 6.122381 5.430866 6.168568 6.056900 43 H 5.009396 5.062145 4.689651 5.088549 5.347401 44 H 2.724521 1.089772 2.184636 2.815754 4.227361 45 H 3.298827 1.089333 2.176866 2.736184 4.181810 46 H 6.072199 4.220915 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512104 2.171720 1.091911 48 H 5.883365 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771874 2.452088 2.418960 23 C 6.320296 5.196799 4.266118 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160342 3.753871 2.487028 3.717968 1.398167 26 C 3.869715 6.254576 5.763592 10.293900 6.770144 27 C 4.878026 7.244880 6.564948 10.538136 7.382439 28 C 6.127616 8.532008 7.913568 11.874379 8.759857 29 C 6.575957 8.988995 8.555620 12.916945 9.552386 30 C 5.869606 8.217457 7.963347 12.727857 9.094799 31 C 4.530671 6.859866 6.611976 11.483297 7.765742 32 H 6.776098 7.968586 7.066414 8.861396 7.144852 33 H 5.741010 7.650170 7.229978 11.269649 8.082851 34 H 2.448335 4.198270 3.183706 7.098947 3.787535 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820733 2.742285 2.723915 4.581859 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783051 4.021840 2.686338 4.590883 2.147741 41 H 4.900823 7.148288 6.294729 9.783825 6.925960 42 H 7.639238 10.054334 9.631250 13.935240 10.622324 43 H 6.509880 8.772614 8.658956 13.615406 9.865338 44 H 3.390308 5.162773 5.012906 9.863225 6.125605 45 H 2.567132 3.953409 3.546068 8.109803 4.479583 46 H 2.769494 4.793363 4.199239 8.596860 5.102576 47 H 2.685396 4.465273 4.391483 9.444819 5.586439 48 H 3.436861 5.699098 5.407456 10.257633 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034605 9.074349 9.030406 7.929623 6.722187 27 C 8.706912 9.614749 9.372731 8.158672 7.075345 28 C 10.087034 10.996341 10.732075 9.497199 8.436742 29 C 10.841946 11.850219 11.712323 10.532917 9.391951 30 C 10.317997 11.425043 11.449082 10.364577 9.136114 31 C 8.964108 10.093783 10.177021 9.143583 7.884617 32 H 7.911646 8.349603 8.073666 7.316545 6.821282 33 H 9.087921 10.044833 10.102599 9.209379 8.161412 34 H 5.111330 6.001097 5.843992 4.730835 3.544390 35 H 6.797344 8.065862 8.394496 7.543129 6.170681 36 H 2.929070 4.246124 5.260299 5.270806 4.274885 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269357 9.062950 8.689302 7.422385 6.439948 42 H 11.918759 12.916348 12.750169 11.550391 10.430805 43 H 11.041109 12.200248 12.307980 11.270256 10.009322 44 H 7.080213 8.232714 8.543692 7.774575 6.545557 45 H 5.411011 6.505205 6.800848 6.088244 4.905771 46 H 6.455759 7.444906 7.324891 6.171371 4.940090 47 H 6.781057 7.939145 8.094383 7.132321 5.818820 48 H 7.837397 8.942188 8.944724 7.837483 6.554489 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635001 5.624308 6.446030 7.207842 7.217152 33 H 3.157137 3.669705 4.074474 4.071755 3.605425 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988121 5.044747 4.092803 36 H 7.308938 8.320417 9.602255 10.029065 9.213596 37 H 8.333502 9.146147 10.511867 11.152744 10.504685 38 H 10.049766 10.635835 12.019126 12.842931 12.371290 39 H 8.154127 8.199406 9.485675 10.614097 10.587033 40 H 5.908096 6.144756 7.484253 8.489279 8.325881 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421871 46 H 3.319670 3.649495 4.729395 5.435578 5.219403 47 H 4.008631 4.724915 5.635378 5.959181 5.407616 48 H 2.672430 3.194764 3.928535 4.238826 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478639 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004057 4.964415 0.000000 35 H 2.826505 7.126599 4.787634 3.488938 0.000000 36 H 7.858772 8.777890 8.578497 5.238596 5.210598 37 H 9.129096 8.372574 9.263804 5.639258 6.806681 38 H 11.024705 9.101895 10.881015 7.023357 8.932361 39 H 9.441596 7.364013 9.483536 5.015666 8.082009 40 H 7.132760 6.461844 7.580616 2.761148 5.632130 41 H 3.363317 5.285653 4.228043 3.181217 4.520389 42 H 3.383823 7.987981 4.836145 6.933093 6.051104 43 H 2.132349 8.003802 4.109340 6.554703 4.561180 44 H 2.796547 5.157872 2.684940 3.642910 2.565388 45 H 4.097461 4.597673 3.787437 2.557343 3.027413 46 H 4.243295 7.408117 6.250042 2.659236 3.059987 47 H 4.430733 8.591760 6.841202 3.889460 2.515438 48 H 3.071871 7.889224 5.747740 3.759640 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316768 0.000000 38 H 4.708827 2.456551 0.000000 39 H 6.282358 4.951177 4.297158 0.000000 40 H 4.743926 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819890 10.106363 7.360449 5.463422 42 H 11.090378 12.235035 13.914219 11.590671 9.507933 43 H 9.719735 11.143869 13.114567 11.545657 9.241599 44 H 6.058458 7.090668 9.037118 8.289142 6.108408 45 H 4.861902 5.513448 7.321457 6.658303 4.598204 46 H 5.801124 6.886457 8.469191 6.398333 4.060839 47 H 5.352422 6.962329 8.867704 7.551755 5.161285 48 H 6.692322 8.111156 9.929698 8.105128 5.719185 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969109 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490886 6.389656 6.052983 4.763499 4.409063 47 H 4.893819 6.872696 5.986167 4.913117 4.827654 48 H 3.557319 5.134214 4.548547 4.419579 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753110128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000013 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1642 162. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2098 285. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000006 0.000000403 0.000000048 2 9 0.000000279 0.000000835 0.000000450 3 9 -0.000000024 0.000000579 0.000000069 4 8 -0.000000051 0.000000066 -0.000000070 5 7 0.000000445 -0.000000135 0.000000270 6 7 0.000000527 -0.000000418 0.000000573 7 7 0.000000565 -0.000000401 0.000000558 8 7 -0.000000137 -0.000000071 -0.000000255 9 7 -0.000000599 -0.000001601 -0.000000930 10 6 0.000000478 -0.000000400 0.000000340 11 6 0.000000667 0.000000291 0.000000619 12 6 0.000000238 0.000000056 0.000000300 13 6 0.000000015 0.000000220 0.000000152 14 6 -0.000000059 0.000000470 0.000000063 15 6 -0.000000295 0.000000627 -0.000000170 16 6 -0.000000145 0.000000238 -0.000000107 17 6 -0.000000112 -0.000000007 -0.000000164 18 6 -0.000000234 -0.000000207 -0.000000041 19 6 -0.000000050 -0.000001628 -0.000000374 20 6 -0.000000220 -0.000000505 -0.000000328 21 6 -0.000000189 -0.000000625 -0.000000416 22 6 -0.000000466 -0.000000860 -0.000000398 23 6 -0.000000480 -0.000001038 -0.000000694 24 6 -0.000000390 -0.000000941 -0.000000833 25 6 -0.000000410 -0.000000637 -0.000000465 26 6 0.000000097 0.000000504 0.000000208 27 6 0.000000055 0.000000442 0.000000071 28 6 0.000000001 0.000000672 0.000000165 29 6 0.000000161 0.000000897 0.000000349 30 6 0.000000236 0.000000957 0.000000438 31 6 0.000000182 0.000000782 0.000000306 32 1 0.000000553 -0.000000737 0.000000431 33 1 0.000000610 0.000000215 0.000000688 34 1 -0.000000107 -0.000000093 -0.000000100 35 1 0.000000040 0.000000619 0.000000160 36 1 -0.000000130 -0.000000043 -0.000000150 37 1 -0.000000069 -0.000000564 -0.000000236 38 1 -0.000000189 -0.000001090 -0.000000422 39 1 -0.000000477 -0.000001077 -0.000000683 40 1 -0.000000378 -0.000000523 -0.000000463 41 1 -0.000000069 0.000000240 -0.000000022 42 1 0.000000168 0.000001054 0.000000390 43 1 0.000000321 0.000001149 0.000000565 44 1 0.000000399 0.000000313 0.000000483 45 1 0.000000305 0.000000009 0.000000308 46 1 -0.000000389 0.000000436 -0.000000306 47 1 -0.000000391 0.000000737 -0.000000247 48 1 -0.000000287 0.000000793 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001628 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000092 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 36 70 DE= -1.32D-11 DEPred=-1.51D-11 R= 8.75D-01 Trust test= 8.75D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00271 0.00310 0.00381 0.00707 Eigenvalues --- 0.00877 0.00982 0.01245 0.01446 0.01648 Eigenvalues --- 0.01811 0.01888 0.02010 0.02110 0.02125 Eigenvalues --- 0.02175 0.02186 0.02214 0.02221 0.02230 Eigenvalues --- 0.02236 0.02242 0.02258 0.02264 0.02272 Eigenvalues --- 0.02285 0.02298 0.02308 0.02339 0.02449 Eigenvalues --- 0.02468 0.02526 0.02696 0.03282 0.04418 Eigenvalues --- 0.04809 0.04949 0.05182 0.05425 0.05523 Eigenvalues --- 0.05610 0.05974 0.06690 0.06921 0.07187 Eigenvalues --- 0.07319 0.08493 0.08542 0.09575 0.12597 Eigenvalues --- 0.15071 0.15624 0.15701 0.15935 0.15968 Eigenvalues --- 0.15984 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16033 0.16068 0.16237 0.17312 0.17472 Eigenvalues --- 0.19069 0.19219 0.20530 0.21888 0.22034 Eigenvalues --- 0.22472 0.22738 0.23045 0.23299 0.23722 Eigenvalues --- 0.23939 0.24167 0.24568 0.24800 0.24944 Eigenvalues --- 0.25002 0.25166 0.25749 0.25948 0.26697 Eigenvalues --- 0.27601 0.29184 0.29594 0.30360 0.30812 Eigenvalues --- 0.32913 0.33629 0.34042 0.34553 0.34684 Eigenvalues --- 0.34729 0.34943 0.35018 0.35196 0.35500 Eigenvalues --- 0.35538 0.35569 0.35598 0.35603 0.35675 Eigenvalues --- 0.35817 0.35971 0.36073 0.36298 0.36563 Eigenvalues --- 0.38665 0.40112 0.40456 0.42424 0.42743 Eigenvalues --- 0.43291 0.43659 0.45747 0.46113 0.46314 Eigenvalues --- 0.46902 0.47320 0.47457 0.47584 0.47898 Eigenvalues --- 0.48455 0.48989 0.49992 0.51345 0.51993 Eigenvalues --- 0.52556 0.53077 0.54049 0.55625 0.59928 Eigenvalues --- 0.63994 0.67108 1.30522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.33422623D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24587 0.75413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 -0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 -0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R34 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 0.00000 -0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 -0.00000 0.00000 2.63178 R45 2.61484 0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11179 0.00000 -0.00000 0.00000 -0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 0.00000 -0.00000 1.79111 A7 1.78787 0.00000 -0.00000 0.00000 -0.00000 1.78787 A8 1.96081 0.00000 -0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 -0.00000 0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 0.00000 -0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 0.00000 2.14570 A14 2.20821 0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 0.00000 1.89860 A17 1.85610 -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 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.435034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977006 7.926775 6.671600 2 9 0 -1.995470 10.816290 2.821816 3 9 0 2.361790 9.384842 -0.060044 4 8 0 1.085300 8.420441 4.463556 5 7 0 1.126577 11.194117 5.091343 6 7 0 2.136241 10.915696 5.946908 7 7 0 2.712294 12.610450 4.572617 8 7 0 -0.491012 7.381819 6.489710 9 7 0 3.766931 4.254399 11.993165 10 6 0 3.059179 11.788215 5.596770 11 6 0 1.491612 12.203751 4.282785 12 6 0 -0.102517 10.427936 5.113348 13 6 0 -0.055454 9.191601 4.176693 14 6 0 -1.349963 8.337166 4.372014 15 6 0 -1.364792 7.114924 3.443282 16 6 0 -1.476350 7.878741 5.801885 17 6 0 -2.193027 7.230528 8.033388 18 6 0 -0.873612 7.014398 7.765435 19 6 0 2.984402 4.723145 11.280990 20 6 0 0.121738 6.432063 8.682926 21 6 0 -0.114306 6.373277 10.060595 22 6 0 0.817884 5.811696 10.914941 23 6 0 2.013767 5.303418 10.398942 24 6 0 2.264808 5.364293 9.025745 25 6 0 1.323497 5.925045 8.179359 26 6 0 0.066500 9.650689 2.727067 27 6 0 1.175797 9.299309 1.962191 28 6 0 1.278328 9.739984 0.654536 29 6 0 0.313165 10.529155 0.055917 30 6 0 -0.798742 10.887121 0.807612 31 6 0 -0.898470 10.445634 2.113513 32 1 0 4.014100 11.838678 6.100845 33 1 0 0.844445 12.606688 3.517242 34 1 0 0.922082 7.982241 5.321107 35 1 0 -2.207821 8.970839 4.138286 36 1 0 -2.743218 7.005221 8.934120 37 1 0 -1.027523 6.784376 10.475252 38 1 0 0.628430 5.772126 11.981179 39 1 0 3.192588 4.970503 8.627365 40 1 0 1.512925 5.967224 7.114069 41 1 0 1.952794 8.684026 2.394458 42 1 0 0.432517 10.852798 -0.970793 43 1 0 -1.588971 11.502872 0.395268 44 1 0 -0.928853 11.082237 4.836471 45 1 0 -0.243746 10.104468 6.143915 46 1 0 -0.480480 6.499499 3.616472 47 1 0 -2.253821 6.508274 3.627324 48 1 0 -1.373899 7.424022 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912591 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649892 4.233975 4.798171 0.000000 5 N 5.478333 3.878232 5.597858 2.844134 0.000000 6 N 5.966919 5.181420 6.203052 3.087249 1.352380 7 N 7.662289 5.333606 5.655877 4.496129 2.188510 8 N 2.551514 5.245229 7.419559 2.769260 4.371000 9 N 9.342702 12.664017 13.174814 9.013438 10.137372 10 C 7.245793 5.847605 6.185636 4.064760 2.084073 11 C 6.630800 4.027309 5.250106 3.809356 1.344015 12 C 4.116630 2.997533 5.824503 2.421399 1.448513 13 C 4.044727 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848748 15 C 3.698699 3.805796 5.595822 2.957750 5.055971 16 C 1.735131 4.216573 7.166719 2.940512 4.274554 17 C 1.718676 6.329076 9.533680 4.990694 5.948566 18 C 2.540310 6.336585 8.793460 4.088606 5.349914 19 C 8.188291 11.553492 12.277545 7.984610 9.145312 20 C 3.985199 7.619489 9.496118 4.762896 6.048663 21 C 4.700393 8.699371 10.845640 6.079209 7.033758 22 C 6.072947 9.922680 11.644797 6.964009 7.935996 23 C 6.758912 10.192083 11.232521 6.768064 7.978599 24 C 6.291655 9.293168 9.936084 5.616480 7.124741 25 C 4.977407 7.977662 8.996444 4.482291 6.110462 26 C 5.272016 2.370511 3.620361 2.359419 3.015914 27 C 6.427142 3.618994 2.345918 2.652814 3.658458 28 C 7.589510 4.071031 1.345600 4.035727 4.671487 29 C 7.833574 3.614200 2.349418 4.946731 5.143863 30 C 6.920609 2.343969 3.605362 4.795836 4.706533 31 C 5.607238 1.357382 4.059424 3.682316 3.678113 32 H 8.031458 6.921867 6.834324 4.789878 3.126075 33 H 6.815795 3.428449 5.047732 4.298626 2.133718 34 H 4.126718 4.773929 5.744287 0.976756 3.226571 35 H 2.845944 2.276812 6.219221 3.354606 4.119404 36 H 2.454163 7.241798 10.612195 6.053622 6.876707 37 H 4.424175 8.704501 11.368480 6.578847 7.285084 38 H 6.770030 10.780648 12.690441 7.983543 8.781570 39 H 7.115366 9.736198 9.779963 5.803450 7.450182 40 H 4.918851 7.365168 7.991781 3.636806 5.617926 41 H 6.570411 4.507546 2.585150 2.259024 3.775762 42 H 8.865249 4.503370 2.589682 5.989544 6.111278 43 H 7.355777 2.554364 4.505760 5.762298 5.433476 44 H 4.185638 2.295045 6.138838 3.358725 2.074192 45 H 3.534333 3.822508 6.767258 2.725053 2.042799 46 H 4.195661 4.643421 5.469961 2.619015 5.176613 47 H 3.435515 4.390284 6.570783 3.937690 5.960501 48 H 4.593127 3.474837 4.882229 3.363344 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436821 6.424562 0.000000 9 N 9.142716 11.224989 7.628817 0.000000 10 C 1.317460 1.358414 5.728659 9.908237 0.000000 11 C 2.200894 1.318890 5.661479 11.305716 2.087221 12 C 2.438190 3.602627 3.365134 10.020832 3.475684 13 C 3.302982 4.416527 2.969018 10.004191 4.296506 14 C 4.613321 5.899418 2.476917 10.046568 5.731519 15 C 5.742059 6.935332 3.180480 10.373894 6.785918 16 C 4.721751 6.437772 1.300356 8.885933 5.991418 17 C 6.056107 8.061183 2.302756 7.749728 7.368534 18 C 5.252274 7.373507 1.381613 6.857546 6.554334 19 C 8.217025 10.357890 6.488715 1.157267 9.068140 20 C 5.625565 7.859903 2.467325 5.383989 6.844069 21 C 6.528472 8.775528 3.729649 4.825812 7.701837 22 C 7.243633 9.488778 4.874542 3.504942 8.308136 23 C 7.164724 9.371591 5.086822 2.591443 8.136727 24 C 6.349318 8.516888 4.253990 3.506254 7.325003 25 C 5.527295 7.722175 2.875682 4.827685 6.637705 26 C 4.031308 4.377952 4.429004 11.343443 4.664799 27 C 4.406033 4.487627 5.191671 11.523261 4.790819 28 C 5.488854 5.064306 6.537643 12.839366 5.638472 29 C 6.178737 5.521611 7.207366 13.921170 6.310854 30 C 5.918387 5.428858 6.683418 13.782415 6.215429 31 C 4.911756 4.875576 5.357619 12.558060 5.440459 32 H 2.098082 2.150770 6.349082 9.607384 1.080977 33 H 3.229779 2.145388 6.157782 12.253283 3.146329 34 H 3.235887 5.018507 1.929502 8.155141 4.373627 35 H 5.091606 6.135384 3.316868 10.938080 6.148665 36 H 6.929962 8.955664 3.345055 7.701091 8.226953 37 H 6.898051 9.097828 4.065627 5.629532 8.095624 38 H 8.071074 10.295240 5.830994 3.486234 9.102887 39 H 6.606514 8.662589 4.894172 3.488737 7.462137 40 H 5.122319 7.213176 2.531140 5.640913 6.211041 41 H 4.199274 4.553901 4.943584 10.726037 4.595093 42 H 7.124691 6.246289 8.280079 14.923853 7.134932 43 H 6.711385 6.097365 7.438469 14.687998 6.981572 44 H 3.264293 3.957652 4.076517 10.949339 4.120785 45 H 2.522150 4.181758 2.755636 9.193615 3.747491 46 H 5.637460 6.960729 3.005678 9.656602 6.664930 47 H 6.639163 7.924168 3.473303 10.550673 7.744965 48 H 6.092314 6.951998 4.187286 11.338663 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387878 1.551793 0.000000 14 C 4.799270 2.544999 1.563319 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976557 2.526617 1.506870 2.481707 17 C 7.237163 4.808356 4.825881 3.916767 4.665663 18 C 6.682254 4.390945 4.276525 3.673136 4.351134 19 C 10.351944 8.950616 8.926302 8.920864 9.277164 20 C 7.385809 5.362758 5.287020 4.937538 5.489075 21 C 8.363999 6.396534 6.524318 6.143587 6.775145 22 C 9.235678 7.470963 7.588838 7.340807 7.892285 23 C 9.235508 7.660081 7.623386 7.539374 7.942129 24 C 8.358928 6.822870 6.598879 6.600133 6.884955 25 C 7.391461 5.631161 5.347264 5.240381 5.574328 26 C 3.311998 2.515356 1.525467 2.537235 2.998610 27 C 3.731042 3.582970 2.536060 3.621109 3.663299 28 C 4.390880 4.718158 3.805955 4.763976 4.653400 29 C 4.696746 5.075495 4.348072 5.118546 5.093796 30 C 4.365325 4.385766 3.844212 4.417135 4.636446 31 C 3.675488 3.103685 2.557339 3.122549 3.616541 32 H 3.130745 4.462273 5.222131 6.634955 7.636031 33 H 1.080389 2.862037 3.592703 4.875950 5.919939 34 H 4.384475 2.659773 1.930754 2.487758 3.083546 35 H 4.915120 2.739741 2.164000 1.091829 2.153636 36 H 8.160479 5.769452 5.885359 4.952579 5.662279 37 H 8.605946 6.548373 6.812599 6.305921 7.047810 38 H 10.068572 8.329343 8.548129 8.269997 8.869708 39 H 8.607471 7.279395 6.940887 7.076524 7.227929 40 H 6.849152 5.148833 4.635148 4.618616 4.803451 41 H 4.020812 3.828562 2.732591 3.865132 3.816869 42 H 5.526920 6.122381 5.430866 6.168568 6.056903 43 H 5.009393 5.062145 4.689651 5.088549 5.347404 44 H 2.724521 1.089772 2.184636 2.815753 4.227362 45 H 3.298827 1.089333 2.176865 2.736185 4.181810 46 H 6.072200 4.220914 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512104 2.171720 1.091911 48 H 5.883365 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501068 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753869 2.487028 3.717968 1.398167 26 C 3.869714 6.254573 5.763592 10.293903 6.770144 27 C 4.878027 7.244878 6.564947 10.538138 7.382440 28 C 6.127616 8.532007 7.913568 11.874380 8.759857 29 C 6.575957 8.988993 8.555620 12.916948 9.552387 30 C 5.869605 8.217453 7.963346 12.727860 9.094800 31 C 4.530670 6.859861 6.611975 11.483301 7.765742 32 H 6.776099 7.968576 7.066419 8.861433 7.144866 33 H 5.741008 7.650158 7.229978 11.269670 8.082858 34 H 2.448333 4.198267 3.183705 7.098949 3.787536 35 H 2.120210 4.266230 4.331742 9.798995 5.703155 36 H 3.489826 1.079255 2.204844 6.597067 2.932504 37 H 4.820731 2.742290 2.723915 4.581859 2.158092 38 H 6.859417 5.066815 4.644552 2.672308 3.401577 39 H 6.183863 5.870721 4.631890 2.673248 3.401376 40 H 3.783053 4.021836 2.686337 4.590884 2.147741 41 H 4.900823 7.148288 6.294729 9.783826 6.925960 42 H 7.639238 10.054332 9.631249 13.935241 10.622324 43 H 6.509879 8.772610 8.658955 13.615410 9.865339 44 H 3.390304 5.162758 5.012903 9.863237 6.125608 45 H 2.567130 3.953395 3.546067 8.109816 4.479588 46 H 2.769494 4.793367 4.199234 8.596842 5.102565 47 H 2.685398 4.465283 4.391481 9.444802 5.586430 48 H 3.436861 5.699103 5.407453 10.257619 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034597 9.074344 9.030408 7.929634 6.722199 27 C 8.706904 9.614742 9.372732 8.158682 7.075356 28 C 10.087026 10.996334 10.732075 9.497208 8.436751 29 C 10.841939 11.850213 11.712324 10.532926 9.391960 30 C 10.317991 11.425038 11.449085 10.364587 9.136123 31 C 8.964101 10.093779 10.177025 9.143593 7.884627 32 H 7.911635 8.349600 8.073698 7.316606 6.821336 33 H 9.087909 10.044828 10.102617 9.209415 8.161445 34 H 5.111322 6.001091 5.843995 4.730846 3.544404 35 H 6.797344 8.065861 8.394497 7.543132 6.170684 36 H 2.929074 4.246127 5.260298 5.270803 4.274881 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269348 9.062942 8.689303 7.422395 6.439959 42 H 11.918752 12.916342 12.750170 11.550400 10.430814 43 H 11.041102 12.200244 12.307983 11.270266 10.009331 44 H 7.080202 8.232708 8.543702 7.774598 6.545579 45 H 5.411000 6.505200 6.800860 6.088271 4.905798 46 H 6.455753 7.444896 7.324874 6.171348 4.940068 47 H 6.781057 7.939141 8.094368 7.132297 5.818796 48 H 7.837393 8.942181 8.944711 7.837466 6.554473 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635000 5.624306 6.446026 7.207838 7.217148 33 H 3.157136 3.669705 4.074474 4.071753 3.605422 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761570 4.036354 4.988120 5.044746 4.092802 36 H 7.308934 8.320415 9.602254 10.029062 9.213591 37 H 8.333487 9.146131 10.511853 11.152729 10.504671 38 H 10.049756 10.635824 12.019115 12.842920 12.371281 39 H 8.154144 8.199423 9.485691 10.614113 10.587049 40 H 5.908116 6.144777 7.484271 8.489296 8.325898 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983700 4.915473 4.970131 4.035678 45 H 3.460783 4.488897 5.708139 6.128151 5.421872 46 H 3.319673 3.649498 4.729399 5.435582 5.219407 47 H 4.008631 4.724916 5.635380 5.959183 5.407618 48 H 2.672431 3.194764 3.928537 4.238829 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478637 0.000000 33 H 3.111007 4.160716 0.000000 34 H 4.435242 5.004066 4.964421 0.000000 35 H 2.826504 7.126601 4.787633 3.488938 0.000000 36 H 7.858767 8.777876 8.578481 5.238593 5.210598 37 H 9.129082 8.372537 9.263774 5.639243 6.806678 38 H 11.024696 9.101876 10.880999 7.023347 8.932360 39 H 9.441614 7.364103 9.483588 5.015685 8.082012 40 H 7.132779 6.461924 7.580667 2.761177 5.632134 41 H 3.363317 5.285651 4.228044 3.181217 4.520389 42 H 3.383823 7.987976 4.836143 6.933093 6.051103 43 H 2.132349 8.003798 4.109337 6.554703 4.561179 44 H 2.796548 5.157871 2.684941 3.642912 2.565389 45 H 4.097462 4.597673 3.787437 2.557346 3.027417 46 H 4.243299 7.408117 6.250043 2.659227 3.059987 47 H 4.430734 8.591761 6.841201 3.889453 2.515438 48 H 3.071874 7.889223 5.747741 3.759632 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316780 0.000000 38 H 4.708832 2.456552 0.000000 39 H 6.282353 4.951177 4.297159 0.000000 40 H 4.743920 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819875 10.106350 7.360466 5.463444 42 H 11.090376 12.235021 13.914208 11.590686 9.507949 43 H 9.719730 11.143856 13.114559 11.545673 9.241615 44 H 6.058441 7.090642 9.037105 8.289176 6.108444 45 H 4.861886 5.513420 7.321443 6.658341 4.598247 46 H 5.801131 6.886457 8.469184 6.398305 4.060808 47 H 5.352434 6.962339 8.867704 7.551723 5.161250 48 H 6.692329 8.111157 9.929693 8.105107 5.719164 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969111 4.509653 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490888 6.389661 6.052987 4.763499 4.409061 47 H 4.893820 6.872698 5.986170 4.913116 4.827655 48 H 3.557317 5.134217 4.548551 4.419581 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751659788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000001 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3121 1505. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 0.000000350 0.000000032 2 9 0.000000294 0.000000842 0.000000440 3 9 -0.000000044 0.000000573 0.000000065 4 8 -0.000000063 0.000000036 -0.000000024 5 7 0.000000537 -0.000000249 0.000000465 6 7 0.000000224 -0.000000226 0.000000286 7 7 0.000000840 -0.000000251 0.000000594 8 7 -0.000000242 0.000000036 -0.000000209 9 7 -0.000000508 -0.000001634 -0.000000851 10 6 0.000000555 -0.000000516 0.000000398 11 6 0.000000376 -0.000000035 0.000000731 12 6 0.000000450 0.000000231 0.000000312 13 6 0.000000022 0.000000238 0.000000096 14 6 -0.000000073 0.000000495 0.000000011 15 6 -0.000000319 0.000000604 -0.000000168 16 6 0.000000097 0.000000128 0.000000034 17 6 -0.000000175 -0.000000031 -0.000000104 18 6 -0.000000130 -0.000000150 -0.000000328 19 6 -0.000000427 -0.000001421 -0.000000709 20 6 -0.000000247 -0.000000507 -0.000000298 21 6 -0.000000217 -0.000000706 -0.000000333 22 6 -0.000000277 -0.000001006 -0.000000489 23 6 -0.000000323 -0.000001115 -0.000000583 24 6 -0.000000383 -0.000000903 -0.000000548 25 6 -0.000000333 -0.000000594 -0.000000499 26 6 0.000000106 0.000000511 0.000000171 27 6 -0.000000000 0.000000436 0.000000128 28 6 0.000000056 0.000000634 0.000000167 29 6 0.000000152 0.000000910 0.000000319 30 6 0.000000213 0.000000974 0.000000451 31 6 0.000000199 0.000000757 0.000000359 32 1 0.000000582 -0.000000717 0.000000423 33 1 0.000000588 0.000000275 0.000000616 34 1 -0.000000076 -0.000000079 -0.000000106 35 1 0.000000037 0.000000646 0.000000173 36 1 -0.000000145 -0.000000060 -0.000000135 37 1 -0.000000123 -0.000000623 -0.000000248 38 1 -0.000000242 -0.000001146 -0.000000458 39 1 -0.000000476 -0.000000983 -0.000000688 40 1 -0.000000362 -0.000000454 -0.000000460 41 1 -0.000000081 0.000000238 -0.000000034 42 1 0.000000169 0.000001052 0.000000376 43 1 0.000000323 0.000001162 0.000000562 44 1 0.000000384 0.000000303 0.000000472 45 1 0.000000287 -0.000000005 0.000000275 46 1 -0.000000399 0.000000447 -0.000000305 47 1 -0.000000398 0.000000736 -0.000000246 48 1 -0.000000289 0.000000797 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001634 RMS 0.000000491 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 0.000000038 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 36 71 DE= 1.73D-11 DEPred=-4.44D-11 R=-3.90D-01 Trust test=-3.90D-01 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00246 0.00294 0.00386 0.00420 0.00682 Eigenvalues --- 0.00876 0.00986 0.01214 0.01451 0.01649 Eigenvalues --- 0.01812 0.01888 0.02026 0.02110 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02221 0.02230 Eigenvalues --- 0.02237 0.02243 0.02259 0.02264 0.02273 Eigenvalues --- 0.02286 0.02298 0.02310 0.02336 0.02450 Eigenvalues --- 0.02469 0.02525 0.02689 0.03285 0.04404 Eigenvalues --- 0.04796 0.04979 0.05172 0.05408 0.05526 Eigenvalues --- 0.05610 0.05977 0.06688 0.06938 0.07242 Eigenvalues --- 0.07446 0.08490 0.08566 0.09588 0.12580 Eigenvalues --- 0.15128 0.15551 0.15656 0.15933 0.15967 Eigenvalues --- 0.15985 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16033 0.16045 0.16237 0.17327 0.17386 Eigenvalues --- 0.19059 0.19174 0.20570 0.21897 0.22030 Eigenvalues --- 0.22445 0.22802 0.23033 0.23280 0.23690 Eigenvalues --- 0.23874 0.24152 0.24585 0.24817 0.24945 Eigenvalues --- 0.25002 0.25169 0.25761 0.25971 0.26686 Eigenvalues --- 0.27460 0.29219 0.29595 0.30341 0.30732 Eigenvalues --- 0.32894 0.33644 0.34077 0.34542 0.34690 Eigenvalues --- 0.34734 0.34932 0.34996 0.35152 0.35498 Eigenvalues --- 0.35536 0.35567 0.35596 0.35599 0.35669 Eigenvalues --- 0.35818 0.35979 0.36060 0.36300 0.36525 Eigenvalues --- 0.38570 0.40233 0.40373 0.42390 0.42712 Eigenvalues --- 0.43246 0.43641 0.45770 0.46097 0.46148 Eigenvalues --- 0.46825 0.47271 0.47447 0.47583 0.47896 Eigenvalues --- 0.48465 0.48997 0.49851 0.51307 0.51995 Eigenvalues --- 0.52524 0.53055 0.54000 0.55641 0.59877 Eigenvalues --- 0.63955 0.67168 1.30430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.35212296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45545995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 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2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 -0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 0.00000 0.00000 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-0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.228909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977017 7.926747 6.671591 2 9 0 -1.995466 10.816304 2.821824 3 9 0 2.361775 9.384830 -0.060052 4 8 0 1.085294 8.420433 4.463550 5 7 0 1.126591 11.194104 5.091345 6 7 0 2.136252 10.915674 5.946910 7 7 0 2.712323 12.610420 4.572617 8 7 0 -0.491015 7.381827 6.489712 9 7 0 3.766943 4.254441 11.993176 10 6 0 3.059200 11.788183 5.596771 11 6 0 1.491636 12.203734 4.282787 12 6 0 -0.102509 10.427934 5.113349 13 6 0 -0.055457 9.191600 4.176692 14 6 0 -1.349970 8.337172 4.372016 15 6 0 -1.364810 7.114934 3.443277 16 6 0 -1.476355 7.878740 5.801884 17 6 0 -2.193037 7.230501 8.033378 18 6 0 -0.873617 7.014391 7.765431 19 6 0 2.984412 4.723178 11.280998 20 6 0 0.121736 6.432065 8.682925 21 6 0 -0.114326 6.373245 10.060590 22 6 0 0.817867 5.811673 10.914938 23 6 0 2.013772 5.303441 10.398947 24 6 0 2.264832 5.364350 9.025755 25 6 0 1.323517 5.925091 8.179367 26 6 0 0.066496 9.650689 2.727067 27 6 0 1.175788 9.299303 1.962187 28 6 0 1.278318 9.739979 0.654531 29 6 0 0.313159 10.529158 0.055917 30 6 0 -0.798744 10.887130 0.807616 31 6 0 -0.898471 10.445642 2.113517 32 1 0 4.014122 11.838636 6.100845 33 1 0 0.844473 12.606678 3.517243 34 1 0 0.922078 7.982238 5.321104 35 1 0 -2.207825 8.970851 4.138294 36 1 0 -2.743229 7.005181 8.934106 37 1 0 -1.027562 6.784308 10.475242 38 1 0 0.628398 5.772075 11.981173 39 1 0 3.192629 4.970596 8.627381 40 1 0 1.512960 5.967297 7.114080 41 1 0 1.952783 8.684014 2.394451 42 1 0 0.432510 10.852800 -0.970793 43 1 0 -1.588970 11.502887 0.395275 44 1 0 -0.928840 11.082242 4.836473 45 1 0 -0.243741 10.104466 6.143916 46 1 0 -0.480501 6.499503 3.616460 47 1 0 -2.253843 6.508288 3.627321 48 1 0 -1.373921 7.424037 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912606 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649897 4.233975 4.798171 0.000000 5 N 5.478357 3.878234 5.597861 2.844132 0.000000 6 N 5.966940 5.181422 6.203059 3.087248 1.352380 7 N 7.662315 5.333611 5.655876 4.496122 2.188510 8 N 2.551514 5.245227 7.419558 2.769257 4.370988 9 N 9.342703 12.664008 13.174813 9.013434 10.137339 10 C 7.245816 5.847609 6.185641 4.064755 2.084073 11 C 6.630827 4.027314 5.250106 3.809351 1.344015 12 C 4.116655 2.997533 5.824504 2.421400 1.448513 13 C 4.044736 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994304 5.875190 2.438406 3.848747 15 C 3.698683 3.805794 5.595818 2.957752 5.055970 16 C 1.735132 4.216577 7.166718 2.940512 4.274556 17 C 1.718676 6.329085 9.533680 4.990697 5.948583 18 C 2.540310 6.336588 8.793460 4.088607 5.349913 19 C 8.188292 11.553484 12.277544 7.984607 9.145282 20 C 3.985199 7.619489 9.496117 4.762896 6.048652 21 C 4.700392 8.699380 10.845650 6.079221 7.033772 22 C 6.072946 9.922685 11.644806 6.964018 7.936001 23 C 6.758912 10.192078 11.232520 6.768061 7.978574 24 C 6.291657 9.293154 9.936073 5.616464 7.124690 25 C 4.977409 7.977649 8.996432 4.482273 6.110414 26 C 5.272023 2.370511 3.620361 2.359418 3.015915 27 C 6.427145 3.618994 2.345918 2.652814 3.658460 28 C 7.589512 4.071031 1.345600 4.035726 4.671490 29 C 7.833578 3.614200 2.349418 4.946731 5.143867 30 C 6.920617 2.343969 3.605362 4.795836 4.706536 31 C 5.607248 1.357382 4.059424 3.682316 3.678115 32 H 8.031479 6.921870 6.834330 4.789873 3.126075 33 H 6.815823 3.428454 5.047727 4.298620 2.133718 34 H 4.126723 4.773929 5.744287 0.976756 3.226562 35 H 2.845946 2.276815 6.219222 3.354606 4.119404 36 H 2.454162 7.241809 10.612194 6.053627 6.876729 37 H 4.424173 8.704519 11.368498 6.578868 7.285123 38 H 6.770028 10.780658 12.690456 7.983558 8.781589 39 H 7.115369 9.736176 9.779942 5.803424 7.450109 40 H 4.918855 7.365147 7.991757 3.636768 5.617851 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865252 4.503370 2.589682 5.989543 6.111282 43 H 7.355787 2.554364 4.505760 5.762298 5.433479 44 H 4.185670 2.295043 6.138836 3.358725 2.074192 45 H 3.534359 3.822506 6.767260 2.725056 2.042799 46 H 4.195645 4.643419 5.469953 2.619017 5.176612 47 H 3.435489 4.390283 6.570779 3.937691 5.960501 48 H 4.593112 3.474833 4.882227 3.363347 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436805 6.424548 0.000000 9 N 9.142675 11.224941 7.628818 0.000000 10 C 1.317460 1.358414 5.728642 9.908187 0.000000 11 C 2.200894 1.318890 5.661467 11.305679 2.087221 12 C 2.438190 3.602626 3.365127 10.020813 3.475684 13 C 3.302982 4.416525 2.969015 10.004184 4.296505 14 C 4.613319 5.899417 2.476919 10.046571 5.731517 15 C 5.742059 6.935329 3.180489 10.373913 6.785916 16 C 4.721751 6.437772 1.300355 8.885933 5.991417 17 C 6.056121 8.061201 2.302755 7.749728 7.368549 18 C 5.252270 7.373505 1.381613 6.857546 6.554329 19 C 8.216987 10.357847 6.488716 1.157267 9.068094 20 C 5.625549 7.859888 2.467326 5.383989 6.844051 21 C 6.528486 8.775543 3.729652 4.825812 7.701851 22 C 7.243636 9.488781 4.874544 3.504942 8.308137 23 C 7.164691 9.371555 5.086823 2.591442 8.136689 24 C 6.349253 8.516820 4.253989 3.506255 7.324929 25 C 5.527234 7.722114 2.875681 4.827685 6.637638 26 C 4.031311 4.377952 4.429002 11.343438 4.664800 27 C 4.406038 4.487625 5.191669 11.523258 4.790821 28 C 5.488860 5.064306 6.537641 12.839363 5.638476 29 C 6.178743 5.521614 7.207365 13.921166 6.310860 30 C 5.918392 5.428862 6.683417 13.782409 6.215435 31 C 4.911759 4.875578 5.357617 12.558054 5.440462 32 H 2.098082 2.150770 6.349065 9.607324 1.080977 33 H 3.229779 2.145388 6.157772 12.253250 3.146329 34 H 3.235877 5.018494 1.929500 8.155137 4.373614 35 H 5.091605 6.135385 3.316866 10.938078 6.148664 36 H 6.929981 8.955688 3.345055 7.701092 8.226974 37 H 6.898094 9.097874 4.065632 5.629532 8.095670 38 H 8.071094 10.295261 5.830997 3.486234 9.102908 39 H 6.606422 8.662489 4.894170 3.488738 7.462030 40 H 5.122227 7.213085 2.531136 5.640912 6.210942 41 H 4.199278 4.553897 4.943582 10.726035 4.595093 42 H 7.124698 6.246293 8.280078 14.923850 7.134938 43 H 6.711390 6.097371 7.438468 14.687991 6.981578 44 H 3.264293 3.957653 4.076513 10.949322 4.120785 45 H 2.522150 4.181758 2.755627 9.193596 3.747492 46 H 5.637461 6.960723 3.005692 9.656627 6.664927 47 H 6.639162 7.924165 3.473314 10.550697 7.744962 48 H 6.092316 6.951996 4.187294 11.338683 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387876 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895757 3.918994 2.562195 1.535135 0.000000 16 C 5.460970 2.976562 2.526619 1.506870 2.481707 17 C 7.237182 4.808373 4.825887 3.916766 4.665655 18 C 6.682254 4.390948 4.276526 3.673137 4.351137 19 C 10.351911 8.950599 8.926296 8.920867 9.277182 20 C 7.385797 5.362754 5.287019 4.937539 5.489084 21 C 8.364014 6.396549 6.524327 6.143591 6.775149 22 C 9.235682 7.470970 7.588844 7.340810 7.892293 23 C 9.235480 7.660067 7.623382 7.539376 7.942145 24 C 8.358872 6.822837 6.598863 6.600133 6.884977 25 C 7.391411 5.631128 5.347247 5.240381 5.574349 26 C 3.311997 2.515356 1.525467 2.537235 2.998608 27 C 3.731041 3.582971 2.536059 3.621108 3.663296 28 C 4.390881 4.718159 3.805955 4.763975 4.653396 29 C 4.696748 5.075495 4.348072 5.118546 5.093792 30 C 4.365329 4.385766 3.844213 4.417135 4.636443 31 C 3.675490 3.103685 2.557340 3.122549 3.616538 32 H 3.130745 4.462273 5.222129 6.634952 7.636029 33 H 1.080389 2.862037 3.592701 4.875951 5.919937 34 H 4.384464 2.659769 1.930754 2.487761 3.083555 35 H 4.915122 2.739740 2.164000 1.091829 2.153636 36 H 8.160503 5.769473 5.885366 4.952579 5.662268 37 H 8.605988 6.548407 6.812619 6.305927 7.047807 38 H 10.068592 8.329360 8.548141 8.270002 8.869713 39 H 8.607390 7.279347 6.940862 7.076523 7.227958 40 H 6.849074 5.148781 4.635117 4.618614 4.803481 41 H 4.020808 3.828563 2.732591 3.865131 3.816867 42 H 5.526923 6.122381 5.430866 6.168568 6.056899 43 H 5.009398 5.062145 4.689651 5.088550 5.347401 44 H 2.724522 1.089771 2.184636 2.815756 4.227362 45 H 3.298828 1.089333 2.176866 2.736184 4.181811 46 H 6.072196 4.220915 2.782429 2.168840 1.091215 47 H 6.848091 4.711702 3.512104 2.171721 1.091911 48 H 5.883363 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027460 2.501069 3.716758 1.398980 22 C 5.973235 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160342 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254578 5.763593 10.293899 6.770144 27 C 4.878026 7.244880 6.564947 10.538135 7.382439 28 C 6.127616 8.532008 7.913568 11.874378 8.759856 29 C 6.575957 8.988996 8.555620 12.916944 9.552386 30 C 5.869606 8.217459 7.963348 12.727855 9.094799 31 C 4.530672 6.859868 6.611977 11.483296 7.765742 32 H 6.776097 7.968589 7.066412 8.861379 7.144845 33 H 5.741012 7.650178 7.229980 11.269641 8.082850 34 H 2.448335 4.198271 3.183706 7.098946 3.787535 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820734 2.742284 2.723915 4.581859 2.158092 38 H 6.859419 5.066811 4.644553 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783051 4.021841 2.686338 4.590884 2.147741 41 H 4.900822 7.148288 6.294729 9.783824 6.925960 42 H 7.639238 10.054335 9.631250 13.935239 10.622324 43 H 6.509881 8.772617 8.658957 13.615405 9.865338 44 H 3.390312 5.162781 5.012909 9.863222 6.125606 45 H 2.567134 3.953416 3.546071 8.109799 4.479583 46 H 2.769494 4.793360 4.199239 8.596866 5.102578 47 H 2.685396 4.465269 4.391482 9.444824 5.586440 48 H 3.436861 5.699096 5.407456 10.257637 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034607 9.074351 9.030405 7.929619 6.722184 27 C 8.706914 9.614750 9.372730 8.158668 7.075341 28 C 10.087036 10.996342 10.732074 9.497196 8.436739 29 C 10.841948 11.850221 11.712322 10.532913 9.391948 30 C 10.317999 11.425045 11.449081 10.364574 9.136111 31 C 8.964110 10.093785 10.177020 9.143580 7.884614 32 H 7.911648 8.349600 8.073652 7.316522 6.821262 33 H 9.087924 10.044833 10.102593 9.209366 8.161402 34 H 5.111332 6.001099 5.843992 4.730831 3.544386 35 H 6.797345 8.065862 8.394496 7.543129 6.170681 36 H 2.929069 4.246123 5.260299 5.270807 4.274886 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269358 9.062951 8.689301 7.422381 6.439944 42 H 11.918761 12.916349 12.750168 11.550388 10.430802 43 H 11.041111 12.200250 12.307979 11.270254 10.009319 44 H 7.080218 8.232716 8.543690 7.774568 6.545552 45 H 5.411016 6.505208 6.800845 6.088237 4.905765 46 H 6.455760 7.444908 7.324895 6.171378 4.940096 47 H 6.781056 7.939145 8.094388 7.132328 5.818826 48 H 7.837397 8.942189 8.944727 7.837487 6.554492 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635001 5.624308 6.446031 7.207844 7.217154 33 H 3.157134 3.669700 4.074470 4.071752 3.605424 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092804 36 H 7.308940 8.320418 9.602256 10.029066 9.213598 37 H 8.333506 9.146150 10.511871 11.152747 10.504689 38 H 10.049769 10.635838 12.019129 12.842933 12.371292 39 H 8.154121 8.199401 9.485670 10.614092 10.587028 40 H 5.908090 6.144750 7.484247 8.489273 8.325876 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736719 3.983698 4.915471 4.970129 4.035676 45 H 3.460783 4.488899 5.708140 6.128151 5.421871 46 H 3.319669 3.649493 4.729392 5.435576 5.219402 47 H 4.008630 4.724913 5.635376 5.959179 5.407616 48 H 2.672429 3.194763 3.928534 4.238825 3.853475 31 32 33 34 35 31 C 0.000000 32 H 6.478640 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004052 4.964411 0.000000 35 H 2.826506 7.126599 4.787636 3.488939 0.000000 36 H 7.858775 8.777896 8.578506 5.238597 5.210598 37 H 9.129101 8.372584 9.263814 5.639261 6.806681 38 H 11.024708 9.101898 10.881019 7.023359 8.932361 39 H 9.441592 7.363981 9.483517 5.015661 8.082008 40 H 7.132755 6.461817 7.580599 2.761139 5.632130 41 H 3.363317 5.285652 4.228038 3.181217 4.520389 42 H 3.383823 7.987984 4.836142 6.933093 6.051105 43 H 2.132349 8.003805 4.109341 6.554703 4.561181 44 H 2.796546 5.157872 2.684941 3.642910 2.565390 45 H 4.097461 4.597673 3.787438 2.557343 3.027413 46 H 4.243295 7.408114 6.250039 2.659238 3.059987 47 H 4.430733 8.591758 6.841201 3.889461 2.515438 48 H 3.071870 7.889222 5.747738 3.759641 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708825 2.456551 0.000000 39 H 6.282359 4.951177 4.297158 0.000000 40 H 4.743927 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819894 10.106365 7.360443 5.463414 42 H 11.090380 12.235038 13.914221 11.590666 9.507928 43 H 9.719738 11.143873 13.114570 11.545652 9.241594 44 H 6.058468 7.090677 9.037123 8.289132 6.108399 45 H 4.861910 5.513457 7.321461 6.658292 4.598193 46 H 5.801121 6.886456 8.469192 6.398341 4.060847 47 H 5.352416 6.962325 8.867703 7.551765 5.161294 48 H 6.692319 8.111155 9.929699 8.105134 5.719190 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969109 4.509651 0.000000 45 H 4.571749 7.185848 6.067297 1.770541 0.000000 46 H 3.490883 6.389654 6.052982 4.763500 4.409064 47 H 4.893817 6.872695 5.986167 4.913118 4.827655 48 H 3.557317 5.134212 4.548546 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724439 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753731867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3270 3010. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2428 612. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000173 0.000000381 0.000000036 2 9 0.000000287 0.000000813 0.000000467 3 9 -0.000000013 0.000000592 0.000000074 4 8 -0.000000029 0.000000054 -0.000000054 5 7 0.000000245 0.000000139 0.000000365 6 7 0.000000792 -0.000000652 0.000000591 7 7 0.000000322 -0.000000315 0.000000787 8 7 -0.000000079 -0.000000120 -0.000000364 9 7 -0.000000420 -0.000001740 -0.000000760 10 6 0.000000475 -0.000000326 0.000000295 11 6 0.000000966 0.000000187 0.000000232 12 6 0.000000078 -0.000000042 0.000000297 13 6 0.000000039 0.000000186 0.000000110 14 6 -0.000000051 0.000000420 0.000000112 15 6 -0.000000309 0.000000652 -0.000000177 16 6 -0.000000320 0.000000371 -0.000000271 17 6 -0.000000119 0.000000057 -0.000000168 18 6 -0.000000338 -0.000000263 0.000000235 19 6 -0.000000633 -0.000001251 -0.000000913 20 6 -0.000000201 -0.000000479 -0.000000406 21 6 -0.000000157 -0.000000648 -0.000000299 22 6 -0.000000130 -0.000000967 -0.000000496 23 6 -0.000000338 -0.000001141 -0.000000550 24 6 -0.000000452 -0.000001004 -0.000000490 25 6 -0.000000307 -0.000000681 -0.000000423 26 6 0.000000067 0.000000533 0.000000223 27 6 0.000000059 0.000000448 0.000000074 28 6 -0.000000014 0.000000668 0.000000168 29 6 0.000000158 0.000000907 0.000000349 30 6 0.000000241 0.000000938 0.000000430 31 6 0.000000203 0.000000761 0.000000318 32 1 0.000000523 -0.000000733 0.000000444 33 1 0.000000622 0.000000180 0.000000735 34 1 -0.000000105 -0.000000072 -0.000000108 35 1 0.000000068 0.000000633 0.000000173 36 1 -0.000000118 -0.000000036 -0.000000148 37 1 -0.000000092 -0.000000525 -0.000000228 38 1 -0.000000213 -0.000001050 -0.000000488 39 1 -0.000000549 -0.000001076 -0.000000711 40 1 -0.000000390 -0.000000541 -0.000000515 41 1 -0.000000067 0.000000254 -0.000000025 42 1 0.000000164 0.000001051 0.000000391 43 1 0.000000318 0.000001139 0.000000557 44 1 0.000000391 0.000000337 0.000000480 45 1 0.000000307 -0.000000008 0.000000336 46 1 -0.000000390 0.000000438 -0.000000307 47 1 -0.000000380 0.000000744 -0.000000249 48 1 -0.000000284 0.000000788 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001740 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000747 RMS 0.000000148 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 36 72 DE= -4.55D-12 DEPred=-1.23D-11 R= 3.70D-01 Trust test= 3.70D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00129 0.00275 0.00325 0.00387 0.00744 Eigenvalues --- 0.00886 0.00976 0.01260 0.01468 0.01650 Eigenvalues --- 0.01811 0.01887 0.02011 0.02110 0.02125 Eigenvalues --- 0.02175 0.02186 0.02214 0.02221 0.02230 Eigenvalues --- 0.02236 0.02242 0.02258 0.02264 0.02271 Eigenvalues --- 0.02283 0.02298 0.02312 0.02334 0.02451 Eigenvalues --- 0.02467 0.02525 0.02784 0.03282 0.04408 Eigenvalues --- 0.04804 0.05008 0.05191 0.05442 0.05522 Eigenvalues --- 0.05607 0.05979 0.06693 0.06919 0.07116 Eigenvalues --- 0.07526 0.08500 0.08542 0.09570 0.12632 Eigenvalues --- 0.14925 0.15673 0.15726 0.15940 0.15966 Eigenvalues --- 0.15988 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16033 0.16094 0.16209 0.17265 0.17509 Eigenvalues --- 0.19073 0.19287 0.20553 0.21875 0.22033 Eigenvalues --- 0.22519 0.22779 0.23042 0.23341 0.23730 Eigenvalues --- 0.24062 0.24198 0.24572 0.24797 0.24947 Eigenvalues --- 0.25002 0.25175 0.25753 0.25945 0.26742 Eigenvalues --- 0.27939 0.29149 0.29581 0.30388 0.30868 Eigenvalues --- 0.32914 0.33600 0.34044 0.34561 0.34678 Eigenvalues --- 0.34729 0.34952 0.35019 0.35258 0.35488 Eigenvalues --- 0.35539 0.35567 0.35598 0.35598 0.35694 Eigenvalues --- 0.35823 0.35966 0.36079 0.36304 0.36539 Eigenvalues --- 0.38792 0.40293 0.40486 0.42368 0.42772 Eigenvalues --- 0.43357 0.43727 0.45801 0.46115 0.46493 Eigenvalues --- 0.47021 0.47301 0.47396 0.47649 0.47963 Eigenvalues --- 0.48456 0.48936 0.50025 0.51610 0.51959 Eigenvalues --- 0.52600 0.53129 0.54173 0.55645 0.60024 Eigenvalues --- 0.64197 0.67122 1.30953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.73334110D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19391 0.80609 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 0.00000 2.73729 R10 2.48964 0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 0.00000 -0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 0.00000 -0.00000 2.04164 R18 2.93246 0.00000 -0.00000 0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 0.00000 2.95424 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 -0.00000 0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 -0.00000 0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R34 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 -0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 -0.00000 0.00000 -0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 0.00000 1.78787 A8 1.96081 0.00000 -0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 0.00000 -0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 -0.00000 0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 -0.00000 0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 0.00000 -0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 0.00000 -0.00000 0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 -0.00000 0.00000 1.88998 A33 1.92323 -0.00000 0.00000 -0.00000 0.00000 1.92323 A34 1.92649 0.00000 -0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 -0.00000 0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 -0.00000 0.00000 2.14093 A41 2.15871 -0.00000 -0.00000 0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 -0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 -0.00000 0.00000 2.10984 A44 2.24489 -0.00000 -0.00000 0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 0.00000 -0.00000 0.00000 2.20663 A48 2.11269 0.00000 0.00000 -0.00000 0.00000 2.11269 A49 2.09395 0.00000 -0.00000 0.00000 -0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 0.00000 2.07654 A51 2.10768 -0.00000 -0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 -0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 0.00000 -0.00000 0.00000 -0.00000 2.08974 A55 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 -0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A59 2.09502 0.00000 0.00000 -0.00000 0.00000 2.09502 A60 2.09010 0.00000 -0.00000 0.00000 -0.00000 2.09010 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 0.00000 2.09957 A63 2.10723 -0.00000 -0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 0.00000 -0.00000 0.00000 -0.00000 2.08354 A65 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 -0.00000 -0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 -0.00000 -0.00000 0.00000 0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 0.00000 -0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 -0.00000 -0.00000 0.00000 -0.00000 2.06857 A73 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0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.696245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977008 7.926770 6.671599 2 9 0 -1.995469 10.816292 2.821816 3 9 0 2.361788 9.384840 -0.060045 4 8 0 1.085299 8.420439 4.463554 5 7 0 1.126579 11.194114 5.091344 6 7 0 2.136242 10.915690 5.946909 7 7 0 2.712299 12.610443 4.572618 8 7 0 -0.491013 7.381820 6.489710 9 7 0 3.766934 4.254408 11.993167 10 6 0 3.059183 11.788207 5.596771 11 6 0 1.491616 12.203748 4.282788 12 6 0 -0.102516 10.427935 5.113348 13 6 0 -0.055455 9.191600 4.176692 14 6 0 -1.349965 8.337166 4.372014 15 6 0 -1.364796 7.114926 3.443280 16 6 0 -1.476351 7.878740 5.801884 17 6 0 -2.193029 7.230523 8.033386 18 6 0 -0.873613 7.014396 7.765434 19 6 0 2.984405 4.723152 11.280992 20 6 0 0.121738 6.432064 8.682926 21 6 0 -0.114309 6.373272 10.060594 22 6 0 0.817882 5.811693 10.914940 23 6 0 2.013768 5.303423 10.398943 24 6 0 2.264813 5.364304 9.025747 25 6 0 1.323501 5.925053 8.179361 26 6 0 0.066499 9.650689 2.727067 27 6 0 1.175796 9.299308 1.962190 28 6 0 1.278327 9.739984 0.654535 29 6 0 0.313165 10.529156 0.055917 30 6 0 -0.798742 10.887123 0.807613 31 6 0 -0.898470 10.445635 2.113513 32 1 0 4.014104 11.838668 6.100846 33 1 0 0.844450 12.606688 3.517244 34 1 0 0.922082 7.982240 5.321106 35 1 0 -2.207822 8.970841 4.138288 36 1 0 -2.743219 7.005215 8.934118 37 1 0 -1.027529 6.784365 10.475250 38 1 0 0.628425 5.772118 11.981178 39 1 0 3.192595 4.970520 8.627367 40 1 0 1.512932 5.967237 7.114070 41 1 0 1.952792 8.684024 2.394457 42 1 0 0.432517 10.852799 -0.970793 43 1 0 -1.588970 11.502875 0.395268 44 1 0 -0.928852 11.082237 4.836471 45 1 0 -0.243746 10.104467 6.143915 46 1 0 -0.480485 6.499499 3.616468 47 1 0 -2.253826 6.508276 3.627323 48 1 0 -1.373905 7.424025 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912594 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478336 3.878233 5.597859 2.844134 0.000000 6 N 5.966921 5.181421 6.203053 3.087248 1.352380 7 N 7.662293 5.333608 5.655876 4.496127 2.188510 8 N 2.551514 5.245229 7.419559 2.769259 4.370997 9 N 9.342702 12.664016 13.174813 9.013437 10.137364 10 C 7.245795 5.847607 6.185636 4.064759 2.084073 11 C 6.630803 4.027311 5.250107 3.809356 1.344015 12 C 4.116634 2.997534 5.824503 2.421399 1.448513 13 C 4.044728 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698697 3.805795 5.595822 2.957751 5.055971 16 C 1.735131 4.216575 7.166719 2.940512 4.274554 17 C 1.718676 6.329078 9.533680 4.990694 5.948567 18 C 2.540310 6.336586 8.793460 4.088606 5.349912 19 C 8.188291 11.553491 12.277544 7.984609 9.145305 20 C 3.985199 7.619490 9.496117 4.762896 6.048660 21 C 4.700393 8.699373 10.845641 6.079211 7.033759 22 C 6.072947 9.922681 11.644798 6.964011 7.935995 23 C 6.758912 10.192083 11.232520 6.768063 7.978593 24 C 6.291656 9.293166 9.936082 5.616477 7.124731 25 C 4.977408 7.977660 8.996442 4.482288 6.110452 26 C 5.272017 2.370511 3.620362 2.359419 3.015914 27 C 6.427143 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671488 29 C 7.833575 3.614200 2.349418 4.946731 5.143864 30 C 6.920611 2.343969 3.605362 4.795836 4.706534 31 C 5.607240 1.357382 4.059424 3.682316 3.678114 32 H 8.031460 6.921868 6.834324 4.789876 3.126075 33 H 6.815799 3.428451 5.047733 4.298626 2.133718 34 H 4.126718 4.773930 5.744286 0.976756 3.226568 35 H 2.845944 2.276813 6.219223 3.354606 4.119404 36 H 2.454163 7.241800 10.612195 6.053623 6.876709 37 H 4.424175 8.704505 11.368482 6.578850 7.285089 38 H 6.770030 10.780650 12.690443 7.983545 8.781572 39 H 7.115367 9.736195 9.779959 5.803446 7.450168 40 H 4.918852 7.365165 7.991777 3.636799 5.617912 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865250 4.503370 2.589682 5.989543 6.111279 43 H 7.355780 2.554364 4.505760 5.762298 5.433477 44 H 4.185643 2.295045 6.138838 3.358725 2.074192 45 H 3.534336 3.822508 6.767259 2.725054 2.042799 46 H 4.195659 4.643420 5.469960 2.619016 5.176613 47 H 3.435511 4.390284 6.570784 3.937690 5.960501 48 H 4.593124 3.474835 4.882230 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424559 0.000000 9 N 9.142706 11.224978 7.628818 0.000000 10 C 1.317460 1.358414 5.728654 9.908225 0.000000 11 C 2.200894 1.318890 5.661476 11.305708 2.087221 12 C 2.438190 3.602627 3.365133 10.020828 3.475684 13 C 3.302982 4.416527 2.969018 10.004189 4.296506 14 C 4.613320 5.899418 2.476918 10.046569 5.731518 15 C 5.742059 6.935332 3.180482 10.373899 6.785917 16 C 4.721751 6.437771 1.300355 8.885933 5.991416 17 C 6.056107 8.061184 2.302756 7.749728 7.368535 18 C 5.252271 7.373505 1.381613 6.857546 6.554331 19 C 8.217016 10.357880 6.488715 1.157267 9.068129 20 C 5.625560 7.859899 2.467325 5.383989 6.844064 21 C 6.528472 8.775528 3.729650 4.825812 7.701837 22 C 7.243631 9.488776 4.874542 3.504942 8.308133 23 C 7.164715 9.371582 5.086822 2.591442 8.136718 24 C 6.349304 8.516873 4.253990 3.506254 7.324987 25 C 5.527282 7.722162 2.875682 4.827685 6.637691 26 C 4.031309 4.377952 4.429003 11.343442 4.664799 27 C 4.406034 4.487627 5.191671 11.523260 4.790819 28 C 5.488855 5.064306 6.537642 12.839365 5.638472 29 C 6.178739 5.521612 7.207366 13.921168 6.310855 30 C 5.918388 5.428859 6.683418 13.782414 6.215431 31 C 4.911757 4.875577 5.357619 12.558059 5.440460 32 H 2.098082 2.150770 6.349078 9.607369 1.080977 33 H 3.229779 2.145388 6.157780 12.253275 3.146329 34 H 3.235884 5.018504 1.929502 8.155140 4.373623 35 H 5.091605 6.135384 3.316867 10.938079 6.148664 36 H 6.929963 8.955666 3.345055 7.701092 8.226954 37 H 6.898056 9.097834 4.065628 5.629532 8.095630 38 H 8.071075 10.295240 5.830995 3.486234 9.102888 39 H 6.606496 8.662569 4.894172 3.488737 7.462116 40 H 5.122301 7.213158 2.531139 5.640913 6.211021 41 H 4.199274 4.553900 4.943583 10.726036 4.595092 42 H 7.124692 6.246290 8.280079 14.923852 7.134933 43 H 6.711387 6.097367 7.438469 14.687996 6.981574 44 H 3.264293 3.957652 4.076517 10.949336 4.120785 45 H 2.522150 4.181758 2.755634 9.193611 3.747491 46 H 5.637461 6.960728 3.005681 9.656608 6.664929 47 H 6.639163 7.924168 3.473305 10.550679 7.744964 48 H 6.092315 6.951999 4.187288 11.338668 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387878 1.551793 0.000000 14 C 4.799270 2.544999 1.563319 0.000000 15 C 5.895759 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976558 2.526617 1.506870 2.481707 17 C 7.237165 4.808358 4.825881 3.916767 4.665662 18 C 6.682253 4.390945 4.276525 3.673136 4.351135 19 C 10.351937 8.950612 8.926301 8.920865 9.277168 20 C 7.385805 5.362757 5.287020 4.937538 5.489077 21 C 8.364000 6.396536 6.524319 6.143588 6.775147 22 C 9.235677 7.470963 7.588839 7.340807 7.892287 23 C 9.235501 7.660078 7.623385 7.539375 7.942133 24 C 8.358917 6.822864 6.598876 6.600133 6.884960 25 C 7.391451 5.631154 5.347261 5.240381 5.574333 26 C 3.311999 2.515356 1.525467 2.537236 2.998610 27 C 3.731043 3.582970 2.536059 3.621110 3.663299 28 C 4.390882 4.718159 3.805955 4.763976 4.653400 29 C 4.696748 5.075495 4.348072 5.118546 5.093796 30 C 4.365327 4.385766 3.844213 4.417135 4.636446 31 C 3.675489 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222130 6.634954 7.636030 33 H 1.080389 2.862037 3.592704 4.875951 5.919940 34 H 4.384473 2.659772 1.930754 2.487759 3.083549 35 H 4.915120 2.739741 2.164000 1.091829 2.153636 36 H 8.160481 5.769455 5.885360 4.952579 5.662278 37 H 8.605952 6.548378 6.812602 6.305922 7.047810 38 H 10.068573 8.329345 8.548131 8.269998 8.869710 39 H 8.607455 7.279387 6.940883 7.076524 7.227936 40 H 6.849137 5.148824 4.635142 4.618616 4.803458 41 H 4.020812 3.828562 2.732591 3.865133 3.816869 42 H 5.526922 6.122381 5.430866 6.168569 6.056903 43 H 5.009395 5.062146 4.689651 5.088550 5.347404 44 H 2.724521 1.089772 2.184636 2.815754 4.227362 45 H 3.298827 1.089333 2.176866 2.736184 4.181810 46 H 6.072200 4.220914 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512104 2.171720 1.091911 48 H 5.883366 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763592 10.293902 6.770144 27 C 4.878027 7.244879 6.564947 10.538137 7.382439 28 C 6.127616 8.532007 7.913568 11.874379 8.759857 29 C 6.575957 8.988994 8.555620 12.916947 9.552387 30 C 5.869606 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859863 6.611976 11.483300 7.765742 32 H 6.776098 7.968576 7.066415 8.861420 7.144859 33 H 5.741009 7.650160 7.229977 11.269663 8.082855 34 H 2.448334 4.198268 3.183705 7.098948 3.787536 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742289 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644552 2.672308 3.401577 39 H 6.183863 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021837 2.686338 4.590884 2.147741 41 H 4.900823 7.148288 6.294729 9.783825 6.925960 42 H 7.639238 10.054333 9.631250 13.935241 10.622324 43 H 6.509880 8.772612 8.658956 13.615409 9.865339 44 H 3.390305 5.162762 5.012904 9.863234 6.125607 45 H 2.567130 3.953398 3.546067 8.109812 4.479586 46 H 2.769494 4.793367 4.199236 8.596848 5.102569 47 H 2.685397 4.465281 4.391482 9.444807 5.586433 48 H 3.436861 5.699102 5.407454 10.257623 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034599 9.074345 9.030407 7.929631 6.722196 27 C 8.706905 9.614743 9.372731 8.158679 7.075353 28 C 10.087028 10.996335 10.732075 9.497206 8.436749 29 C 10.841941 11.850214 11.712324 10.532924 9.391958 30 C 10.317992 11.425039 11.449084 10.364585 9.136121 31 C 8.964103 10.093780 10.177024 9.143591 7.884625 32 H 7.911634 8.349597 8.073686 7.316588 6.821320 33 H 9.087910 10.044827 10.102611 9.209406 8.161437 34 H 5.111324 6.001092 5.843994 4.730843 3.544400 35 H 6.797344 8.065861 8.394497 7.543131 6.170683 36 H 2.929073 4.246126 5.260298 5.270804 4.274882 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269349 9.062943 8.689302 7.422392 6.439956 42 H 11.918753 12.916343 12.750169 11.550398 10.430812 43 H 11.041104 12.200245 12.307982 11.270264 10.009329 44 H 7.080204 8.232709 8.543699 7.774592 6.545574 45 H 5.411002 6.505201 6.800856 6.088264 4.905792 46 H 6.455755 7.444899 7.324879 6.171355 4.940075 47 H 6.781058 7.939142 8.094373 7.132304 5.818803 48 H 7.837395 8.942183 8.944715 7.837471 6.554478 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635000 5.624305 6.446026 7.207838 7.217149 33 H 3.157137 3.669706 4.074475 4.071755 3.605425 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044747 4.092803 36 H 7.308935 8.320416 9.602254 10.029063 9.213593 37 H 8.333491 9.146134 10.511856 11.152732 10.504675 38 H 10.049758 10.635826 12.019117 12.842922 12.371283 39 H 8.154140 8.199419 9.485687 10.614109 10.587045 40 H 5.908112 6.144772 7.484267 8.489292 8.325894 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983700 4.915473 4.970131 4.035678 45 H 3.460783 4.488897 5.708139 6.128151 5.421872 46 H 3.319672 3.649497 4.729398 5.435581 5.219406 47 H 4.008632 4.724916 5.635380 5.959183 5.407618 48 H 2.672431 3.194765 3.928537 4.238829 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478637 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004061 4.964419 0.000000 35 H 2.826505 7.126600 4.787634 3.488938 0.000000 36 H 7.858768 8.777877 8.578484 5.238594 5.210597 37 H 9.129086 8.372542 9.263779 5.639246 6.806678 38 H 11.024698 9.101876 10.881001 7.023349 8.932360 39 H 9.441610 7.364078 9.483575 5.015681 8.082012 40 H 7.132775 6.461903 7.580655 2.761170 5.632133 41 H 3.363317 5.285650 4.228045 3.181217 4.520389 42 H 3.383823 7.987977 4.836145 6.933093 6.051104 43 H 2.132349 8.003800 4.109339 6.554703 4.561180 44 H 2.796548 5.157872 2.684941 3.642912 2.565388 45 H 4.097462 4.597673 3.787437 2.557345 3.027415 46 H 4.243298 7.408116 6.250044 2.659230 3.059987 47 H 4.430734 8.591760 6.841202 3.889455 2.515438 48 H 3.071873 7.889222 5.747742 3.759635 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708830 2.456551 0.000000 39 H 6.282354 4.951177 4.297158 0.000000 40 H 4.743921 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819878 10.106352 7.360462 5.463438 42 H 11.090377 12.235024 13.914210 11.590682 9.507945 43 H 9.719732 11.143859 13.114561 11.545669 9.241611 44 H 6.058444 7.090647 9.037107 8.289168 6.108436 45 H 4.861888 5.513425 7.321445 6.658332 4.598237 46 H 5.801130 6.886458 8.469187 6.398313 4.060817 47 H 5.352432 6.962337 8.867705 7.551731 5.161259 48 H 6.692328 8.111157 9.929695 8.105113 5.719170 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969111 4.509653 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490888 6.389660 6.052986 4.763499 4.409061 47 H 4.893820 6.872699 5.986169 4.913117 4.827654 48 H 3.557319 5.134217 4.548550 4.419581 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752134365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000001 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3240 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1331 709. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000085 0.000000339 0.000000016 2 9 0.000000303 0.000000821 0.000000470 3 9 -0.000000049 0.000000579 0.000000077 4 8 -0.000000047 0.000000044 -0.000000046 5 7 0.000000424 -0.000000027 0.000000524 6 7 0.000000382 -0.000000434 0.000000243 7 7 0.000000674 -0.000000209 0.000000655 8 7 -0.000000172 -0.000000002 -0.000000161 9 7 -0.000000448 -0.000001672 -0.000000791 10 6 0.000000548 -0.000000437 0.000000439 11 6 0.000000580 -0.000000103 0.000000495 12 6 0.000000329 0.000000187 0.000000361 13 6 0.000000069 0.000000255 0.000000141 14 6 -0.000000071 0.000000468 0.000000015 15 6 -0.000000302 0.000000622 -0.000000177 16 6 -0.000000031 0.000000237 -0.000000006 17 6 -0.000000149 -0.000000016 -0.000000124 18 6 -0.000000164 -0.000000169 -0.000000265 19 6 -0.000000553 -0.000001340 -0.000000833 20 6 -0.000000241 -0.000000506 -0.000000327 21 6 -0.000000205 -0.000000713 -0.000000295 22 6 -0.000000216 -0.000001019 -0.000000494 23 6 -0.000000323 -0.000001123 -0.000000561 24 6 -0.000000402 -0.000000906 -0.000000512 25 6 -0.000000299 -0.000000618 -0.000000479 26 6 0.000000090 0.000000501 0.000000196 27 6 0.000000014 0.000000437 0.000000090 28 6 0.000000036 0.000000643 0.000000162 29 6 0.000000147 0.000000899 0.000000340 30 6 0.000000243 0.000000961 0.000000431 31 6 0.000000190 0.000000767 0.000000360 32 1 0.000000574 -0.000000720 0.000000427 33 1 0.000000610 0.000000242 0.000000652 34 1 -0.000000112 -0.000000071 -0.000000115 35 1 0.000000027 0.000000648 0.000000155 36 1 -0.000000135 -0.000000073 -0.000000149 37 1 -0.000000128 -0.000000622 -0.000000249 38 1 -0.000000249 -0.000001143 -0.000000482 39 1 -0.000000488 -0.000000976 -0.000000693 40 1 -0.000000368 -0.000000455 -0.000000467 41 1 -0.000000080 0.000000237 -0.000000029 42 1 0.000000168 0.000001052 0.000000385 43 1 0.000000325 0.000001164 0.000000564 44 1 0.000000397 0.000000310 0.000000464 45 1 0.000000271 -0.000000026 0.000000277 46 1 -0.000000398 0.000000440 -0.000000308 47 1 -0.000000397 0.000000736 -0.000000246 48 1 -0.000000288 0.000000795 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000490 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 0.000000032 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 36 73 DE= -2.68D-11 DEPred=-7.70D-11 R= 3.49D-01 Trust test= 3.49D-01 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00296 0.00385 0.00419 0.00702 Eigenvalues --- 0.00889 0.00975 0.01202 0.01465 0.01647 Eigenvalues --- 0.01811 0.01887 0.02041 0.02110 0.02124 Eigenvalues --- 0.02175 0.02186 0.02213 0.02220 0.02230 Eigenvalues --- 0.02237 0.02242 0.02259 0.02264 0.02272 Eigenvalues --- 0.02284 0.02298 0.02313 0.02328 0.02448 Eigenvalues --- 0.02467 0.02523 0.02742 0.03285 0.04385 Eigenvalues --- 0.04799 0.04974 0.05169 0.05396 0.05526 Eigenvalues --- 0.05607 0.05988 0.06675 0.06907 0.07134 Eigenvalues --- 0.07402 0.08490 0.08569 0.09580 0.12576 Eigenvalues --- 0.15013 0.15523 0.15672 0.15940 0.15964 Eigenvalues --- 0.15986 0.15999 0.16001 0.16005 0.16013 Eigenvalues --- 0.16032 0.16047 0.16213 0.17319 0.17406 Eigenvalues --- 0.19057 0.19156 0.20717 0.21891 0.22032 Eigenvalues --- 0.22529 0.22910 0.23036 0.23277 0.23692 Eigenvalues --- 0.23943 0.24144 0.24594 0.24826 0.24940 Eigenvalues --- 0.25002 0.25174 0.25769 0.25973 0.26833 Eigenvalues --- 0.27530 0.29178 0.29570 0.30339 0.30686 Eigenvalues --- 0.32875 0.33639 0.34091 0.34534 0.34684 Eigenvalues --- 0.34738 0.34933 0.34982 0.35154 0.35490 Eigenvalues --- 0.35535 0.35567 0.35597 0.35598 0.35679 Eigenvalues --- 0.35820 0.35974 0.36058 0.36315 0.36505 Eigenvalues --- 0.38565 0.40166 0.40371 0.42390 0.42692 Eigenvalues --- 0.43206 0.43624 0.45987 0.46077 0.46152 Eigenvalues --- 0.46787 0.47224 0.47419 0.47580 0.47885 Eigenvalues --- 0.48461 0.48962 0.49740 0.51326 0.51965 Eigenvalues --- 0.52540 0.53057 0.54002 0.55648 0.59855 Eigenvalues --- 0.63827 0.67181 1.30480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.48417147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83147 0.16853 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 0.00000 2.93246 R19 2.05937 0.00000 -0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 -0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 -0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 -0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 -0.00000 0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 -0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 -0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 -0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 -0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 0.00000 -0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 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 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.879190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977009 7.926767 6.671598 2 9 0 -1.995469 10.816294 2.821818 3 9 0 2.361786 9.384838 -0.060046 4 8 0 1.085298 8.420439 4.463554 5 7 0 1.126581 11.194113 5.091344 6 7 0 2.136243 10.915689 5.946910 7 7 0 2.712304 12.610440 4.572619 8 7 0 -0.491013 7.381822 6.489711 9 7 0 3.766935 4.254412 11.993168 10 6 0 3.059185 11.788205 5.596772 11 6 0 1.491621 12.203745 4.282786 12 6 0 -0.102515 10.427936 5.113348 13 6 0 -0.055455 9.191601 4.176692 14 6 0 -1.349966 8.337168 4.372015 15 6 0 -1.364798 7.114927 3.443280 16 6 0 -1.476351 7.878741 5.801885 17 6 0 -2.193030 7.230520 8.033385 18 6 0 -0.873613 7.014396 7.765434 19 6 0 2.984405 4.723155 11.280992 20 6 0 0.121738 6.432064 8.682926 21 6 0 -0.114311 6.373267 10.060594 22 6 0 0.817879 5.811689 10.914940 23 6 0 2.013769 5.303425 10.398943 24 6 0 2.264816 5.364311 9.025748 25 6 0 1.323503 5.925060 8.179362 26 6 0 0.066499 9.650689 2.727067 27 6 0 1.175794 9.299307 1.962190 28 6 0 1.278325 9.739983 0.654534 29 6 0 0.313164 10.529156 0.055916 30 6 0 -0.798743 10.887123 0.807613 31 6 0 -0.898471 10.445636 2.113514 32 1 0 4.014106 11.838665 6.100848 33 1 0 0.844456 12.606684 3.517241 34 1 0 0.922081 7.982240 5.321106 35 1 0 -2.207822 8.970843 4.138289 36 1 0 -2.743221 7.005209 8.934116 37 1 0 -1.027535 6.784355 10.475249 38 1 0 0.628420 5.772110 11.981177 39 1 0 3.192601 4.970532 8.627369 40 1 0 1.512936 5.967248 7.114072 41 1 0 1.952791 8.684023 2.394456 42 1 0 0.432515 10.852798 -0.970794 43 1 0 -1.588971 11.502876 0.395269 44 1 0 -0.928850 11.082239 4.836470 45 1 0 -0.243746 10.104468 6.143915 46 1 0 -0.480487 6.499500 3.616468 47 1 0 -2.253828 6.508278 3.627323 48 1 0 -1.373907 7.424027 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912595 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478339 3.878233 5.597859 2.844133 0.000000 6 N 5.966924 5.181422 6.203055 3.087248 1.352380 7 N 7.662296 5.333609 5.655877 4.496126 2.188510 8 N 2.551514 5.245229 7.419559 2.769259 4.370996 9 N 9.342702 12.664014 13.174813 9.013437 10.137361 10 C 7.245798 5.847607 6.185639 4.064758 2.084073 11 C 6.630808 4.027312 5.250105 3.809354 1.344015 12 C 4.116637 2.997533 5.824503 2.421399 1.448513 13 C 4.044729 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698695 3.805795 5.595822 2.957751 5.055971 16 C 1.735131 4.216574 7.166719 2.940512 4.274554 17 C 1.718676 6.329079 9.533681 4.990695 5.948570 18 C 2.540310 6.336587 8.793460 4.088606 5.349913 19 C 8.188291 11.553490 12.277544 7.984609 9.145302 20 C 3.985199 7.619490 9.496117 4.762896 6.048659 21 C 4.700393 8.699375 10.845643 6.079213 7.033762 22 C 6.072947 9.922682 11.644799 6.964012 7.935997 23 C 6.758912 10.192082 11.232520 6.768063 7.978591 24 C 6.291656 9.293164 9.936080 5.616475 7.124725 25 C 4.977408 7.977658 8.996440 4.482286 6.110446 26 C 5.272018 2.370511 3.620362 2.359419 3.015915 27 C 6.427143 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035727 4.671489 29 C 7.833575 3.614200 2.349418 4.946731 5.143865 30 C 6.920612 2.343969 3.605362 4.795836 4.706535 31 C 5.607241 1.357382 4.059424 3.682316 3.678114 32 H 8.031462 6.921869 6.834328 4.789876 3.126075 33 H 6.815804 3.428452 5.047729 4.298623 2.133718 34 H 4.126719 4.773929 5.744287 0.976756 3.226567 35 H 2.845944 2.276813 6.219222 3.354606 4.119404 36 H 2.454163 7.241802 10.612195 6.053623 6.876713 37 H 4.424175 8.704507 11.368485 6.578853 7.285096 38 H 6.770029 10.780652 12.690446 7.983548 8.781576 39 H 7.115367 9.736191 9.779956 5.803442 7.450159 40 H 4.918853 7.365162 7.991773 3.636794 5.617902 41 H 6.570411 4.507546 2.585150 2.259024 3.775762 42 H 8.865250 4.503370 2.589682 5.989544 6.111280 43 H 7.355781 2.554364 4.505760 5.762298 5.433478 44 H 4.185648 2.295044 6.138837 3.358725 2.074192 45 H 3.534340 3.822507 6.767259 2.725055 2.042799 46 H 4.195656 4.643420 5.469959 2.619016 5.176613 47 H 3.435507 4.390283 6.570783 3.937690 5.960501 48 H 4.593122 3.474834 4.882230 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436815 6.424557 0.000000 9 N 9.142702 11.224973 7.628817 0.000000 10 C 1.317460 1.358414 5.728652 9.908220 0.000000 11 C 2.200894 1.318890 5.661474 11.305704 2.087221 12 C 2.438190 3.602627 3.365132 10.020827 3.475684 13 C 3.302982 4.416527 2.969017 10.004189 4.296506 14 C 4.613320 5.899418 2.476918 10.046569 5.731518 15 C 5.742059 6.935331 3.180483 10.373900 6.785917 16 C 4.721750 6.437771 1.300355 8.885933 5.991416 17 C 6.056109 8.061187 2.302756 7.749728 7.368537 18 C 5.252271 7.373505 1.381613 6.857546 6.554330 19 C 8.217012 10.357875 6.488715 1.157267 9.068124 20 C 5.625558 7.859897 2.467325 5.383989 6.844062 21 C 6.528475 8.775531 3.729650 4.825812 7.701839 22 C 7.243633 9.488777 4.874543 3.504942 8.308134 23 C 7.164712 9.371578 5.086823 2.591442 8.136713 24 C 6.349297 8.516865 4.253990 3.506254 7.324978 25 C 5.527275 7.722154 2.875682 4.827685 6.637682 26 C 4.031310 4.377953 4.429003 11.343442 4.664800 27 C 4.406035 4.487627 5.191671 11.523259 4.790821 28 C 5.488857 5.064307 6.537642 12.839364 5.638474 29 C 6.178740 5.521613 7.207366 13.921168 6.310858 30 C 5.918389 5.428861 6.683418 13.782413 6.215433 31 C 4.911758 4.875578 5.357619 12.558058 5.440461 32 H 2.098082 2.150770 6.349075 9.607363 1.080977 33 H 3.229779 2.145388 6.157779 12.253272 3.146329 34 H 3.235883 5.018502 1.929501 8.155140 4.373622 35 H 5.091605 6.135385 3.316867 10.938079 6.148664 36 H 6.929965 8.955670 3.345055 7.701092 8.226957 37 H 6.898063 9.097841 4.065629 5.629532 8.095637 38 H 8.071079 10.295245 5.830995 3.486233 9.102892 39 H 6.606484 8.662556 4.894171 3.488737 7.462102 40 H 5.122289 7.213146 2.531138 5.640912 6.211008 41 H 4.199275 4.553900 4.943583 10.726036 4.595093 42 H 7.124694 6.246292 8.280079 14.923852 7.134936 43 H 6.711388 6.097369 7.438469 14.687996 6.981576 44 H 3.264293 3.957653 4.076517 10.949335 4.120785 45 H 2.522150 4.181758 2.755634 9.193611 3.747491 46 H 5.637460 6.960727 3.005683 9.656610 6.664929 47 H 6.639163 7.924167 3.473307 10.550681 7.744964 48 H 6.092315 6.951998 4.187289 11.338669 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976559 2.526618 1.506870 2.481707 17 C 7.237168 4.808361 4.825883 3.916767 4.665661 18 C 6.682253 4.390946 4.276525 3.673136 4.351135 19 C 10.351933 8.950611 8.926300 8.920865 9.277169 20 C 7.385804 5.362757 5.287020 4.937538 5.489078 21 C 8.364003 6.396540 6.524321 6.143588 6.775147 22 C 9.235679 7.470966 7.588840 7.340808 7.892288 23 C 9.235498 7.660077 7.623385 7.539375 7.942134 24 C 8.358910 6.822861 6.598874 6.600133 6.884962 25 C 7.391444 5.631151 5.347259 5.240381 5.574335 26 C 3.311998 2.515356 1.525467 2.537235 2.998609 27 C 3.731041 3.582970 2.536060 3.621109 3.663298 28 C 4.390880 4.718159 3.805955 4.763976 4.653399 29 C 4.696747 5.075495 4.348072 5.118546 5.093795 30 C 4.365327 4.385766 3.844213 4.417135 4.636445 31 C 3.675489 3.103685 2.557339 3.122549 3.616540 32 H 3.130745 4.462273 5.222130 6.634953 7.636031 33 H 1.080389 2.862037 3.592702 4.875950 5.919938 34 H 4.384470 2.659772 1.930754 2.487759 3.083549 35 H 4.915121 2.739740 2.163999 1.091829 2.153636 36 H 8.160486 5.769459 5.885361 4.952579 5.662276 37 H 8.605959 6.548384 6.812605 6.305923 7.047809 38 H 10.068578 8.329349 8.548133 8.269999 8.869710 39 H 8.607444 7.279381 6.940880 7.076524 7.227938 40 H 6.849126 5.148817 4.635138 4.618616 4.803461 41 H 4.020809 3.828562 2.732591 3.865132 3.816869 42 H 5.526921 6.122381 5.430866 6.168568 6.056902 43 H 5.009396 5.062145 4.689651 5.088550 5.347403 44 H 2.724522 1.089772 2.184636 2.815754 4.227362 45 H 3.298827 1.089333 2.176866 2.736184 4.181810 46 H 6.072198 4.220914 2.782429 2.168840 1.091215 47 H 6.848091 4.711702 3.512103 2.171720 1.091911 48 H 5.883364 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771875 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254575 5.763592 10.293902 6.770144 27 C 4.878027 7.244879 6.564947 10.538137 7.382439 28 C 6.127616 8.532007 7.913568 11.874379 8.759857 29 C 6.575957 8.988994 8.555620 12.916946 9.552387 30 C 5.869606 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859864 6.611976 11.483300 7.765742 32 H 6.776097 7.968577 7.066414 8.861414 7.144857 33 H 5.741009 7.650164 7.229978 11.269660 8.082855 34 H 2.448333 4.198268 3.183705 7.098948 3.787536 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820732 2.742288 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644553 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590883 2.147741 41 H 4.900823 7.148288 6.294729 9.783825 6.925960 42 H 7.639238 10.054333 9.631250 13.935240 10.622324 43 H 6.509879 8.772612 8.658956 13.615409 9.865339 44 H 3.390307 5.162766 5.012906 9.863234 6.125609 45 H 2.567131 3.953401 3.546068 8.109812 4.479587 46 H 2.769494 4.793366 4.199236 8.596849 5.102570 47 H 2.685397 4.465278 4.391481 9.444808 5.586433 48 H 3.436861 5.699101 5.407454 10.257625 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034601 9.074346 9.030407 7.929629 6.722194 27 C 8.706907 9.614745 9.372731 8.158678 7.075351 28 C 10.087030 10.996337 10.732075 9.497204 8.436747 29 C 10.841942 11.850216 11.712323 10.532922 9.391956 30 C 10.317994 11.425041 11.449084 10.364583 9.136120 31 C 8.964105 10.093781 10.177024 9.143589 7.884623 32 H 7.911636 8.349597 8.073681 7.316577 6.821311 33 H 9.087914 10.044830 10.102609 9.209399 8.161431 34 H 5.111325 6.001094 5.843994 4.730842 3.544398 35 H 6.797344 8.065862 8.394497 7.543131 6.170683 36 H 2.929073 4.246126 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269351 9.062945 8.689302 7.422390 6.439954 42 H 11.918755 12.916344 12.750169 11.550396 10.430810 43 H 11.041105 12.200246 12.307982 11.270263 10.009327 44 H 7.080209 8.232712 8.543699 7.774590 6.545572 45 H 5.411006 6.505204 6.800857 6.088262 4.905789 46 H 6.455755 7.444900 7.324881 6.171358 4.940077 47 H 6.781057 7.939142 8.094374 7.132307 5.818806 48 H 7.837395 8.942183 8.944716 7.837473 6.554480 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635001 5.624308 6.446029 7.207842 7.217152 33 H 3.157135 3.669702 4.074471 4.071752 3.605423 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036354 4.988121 5.044747 4.092803 36 H 7.308936 8.320416 9.602255 10.029063 9.213594 37 H 8.333494 9.146138 10.511859 11.152735 10.504678 38 H 10.049761 10.635828 12.019119 12.842924 12.371285 39 H 8.154137 8.199416 9.485684 10.614106 10.587042 40 H 5.908108 6.144768 7.484264 8.489289 8.325891 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915471 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649496 4.729397 5.435580 5.219405 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194765 3.928537 4.238828 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478639 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004060 4.964417 0.000000 35 H 2.826505 7.126600 4.787634 3.488938 0.000000 36 H 7.858769 8.777879 8.578489 5.238594 5.210598 37 H 9.129089 8.372549 9.263787 5.639248 6.806679 38 H 11.024700 9.101880 10.881006 7.023351 8.932360 39 H 9.441607 7.364063 9.483565 5.015678 8.082011 40 H 7.132771 6.461889 7.580645 2.761165 5.632133 41 H 3.363317 5.285653 4.228040 3.181217 4.520389 42 H 3.383823 7.987981 4.836142 6.933093 6.051104 43 H 2.132349 8.003802 4.109339 6.554703 4.561180 44 H 2.796547 5.157872 2.684941 3.642912 2.565389 45 H 4.097462 4.597673 3.787438 2.557345 3.027414 46 H 4.243297 7.408116 6.250041 2.659231 3.059987 47 H 4.430733 8.591760 6.841201 3.889456 2.515438 48 H 3.071872 7.889223 5.747739 3.759636 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316775 0.000000 38 H 4.708830 2.456551 0.000000 39 H 6.282355 4.951177 4.297158 0.000000 40 H 4.743922 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819881 10.106355 7.360458 5.463434 42 H 11.090378 12.235027 13.914212 11.590680 9.507942 43 H 9.719733 11.143862 13.114563 11.545666 9.241608 44 H 6.058450 7.090654 9.037112 8.289163 6.108431 45 H 4.861893 5.513432 7.321450 6.658327 4.598231 46 H 5.801128 6.886457 8.469187 6.398316 4.060821 47 H 5.352429 6.962335 8.867704 7.551736 5.161264 48 H 6.692326 8.111157 9.929695 8.105116 5.719173 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969109 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490887 6.389659 6.052985 4.763499 4.409062 47 H 4.893820 6.872698 5.986169 4.913117 4.827654 48 H 3.557318 5.134215 4.548549 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752380419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2265 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2927 901. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 0.000000396 0.000000034 2 9 0.000000289 0.000000821 0.000000438 3 9 -0.000000042 0.000000588 0.000000080 4 8 -0.000000062 0.000000062 -0.000000046 5 7 0.000000544 -0.000000240 0.000000402 6 7 0.000000253 -0.000000287 0.000000279 7 7 0.000000797 -0.000000275 0.000000534 8 7 -0.000000236 -0.000000071 -0.000000192 9 7 -0.000000420 -0.000001714 -0.000000764 10 6 0.000000556 -0.000000474 0.000000436 11 6 0.000000387 0.000000056 0.000000783 12 6 0.000000403 0.000000188 0.000000312 13 6 0.000000043 0.000000262 0.000000119 14 6 -0.000000083 0.000000455 -0.000000001 15 6 -0.000000300 0.000000612 -0.000000174 16 6 0.000000039 0.000000151 0.000000043 17 6 -0.000000148 0.000000022 -0.000000095 18 6 -0.000000133 -0.000000134 -0.000000361 19 6 -0.000000693 -0.000001242 -0.000000958 20 6 -0.000000245 -0.000000498 -0.000000333 21 6 -0.000000176 -0.000000663 -0.000000253 22 6 -0.000000087 -0.000001017 -0.000000523 23 6 -0.000000280 -0.000001153 -0.000000517 24 6 -0.000000449 -0.000000973 -0.000000409 25 6 -0.000000291 -0.000000678 -0.000000493 26 6 0.000000108 0.000000486 0.000000192 27 6 0.000000006 0.000000445 0.000000115 28 6 0.000000048 0.000000641 0.000000165 29 6 0.000000151 0.000000905 0.000000334 30 6 0.000000225 0.000000960 0.000000431 31 6 0.000000189 0.000000770 0.000000369 32 1 0.000000589 -0.000000722 0.000000420 33 1 0.000000593 0.000000268 0.000000645 34 1 -0.000000090 -0.000000088 -0.000000105 35 1 0.000000028 0.000000643 0.000000163 36 1 -0.000000143 -0.000000051 -0.000000128 37 1 -0.000000116 -0.000000567 -0.000000245 38 1 -0.000000238 -0.000001089 -0.000000492 39 1 -0.000000529 -0.000001019 -0.000000708 40 1 -0.000000395 -0.000000492 -0.000000474 41 1 -0.000000076 0.000000242 -0.000000027 42 1 0.000000169 0.000001055 0.000000381 43 1 0.000000319 0.000001158 0.000000558 44 1 0.000000404 0.000000301 0.000000482 45 1 0.000000296 -0.000000013 0.000000264 46 1 -0.000000403 0.000000447 -0.000000306 47 1 -0.000000400 0.000000732 -0.000000247 48 1 -0.000000288 0.000000795 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001714 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000072 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 36 74 DE= 5.00D-12 DEPred=-2.88D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00223 0.00281 0.00310 0.00394 0.00726 Eigenvalues --- 0.00896 0.00975 0.01230 0.01444 0.01643 Eigenvalues --- 0.01809 0.01887 0.02015 0.02108 0.02124 Eigenvalues --- 0.02175 0.02186 0.02213 0.02220 0.02229 Eigenvalues --- 0.02236 0.02244 0.02259 0.02263 0.02270 Eigenvalues --- 0.02284 0.02298 0.02309 0.02328 0.02449 Eigenvalues --- 0.02476 0.02525 0.02736 0.03283 0.04417 Eigenvalues --- 0.04811 0.04946 0.05180 0.05408 0.05525 Eigenvalues --- 0.05604 0.05986 0.06690 0.06887 0.07090 Eigenvalues --- 0.07249 0.08487 0.08550 0.09559 0.12617 Eigenvalues --- 0.14872 0.15611 0.15699 0.15941 0.15966 Eigenvalues --- 0.15988 0.15999 0.16001 0.16005 0.16013 Eigenvalues --- 0.16031 0.16056 0.16191 0.17305 0.17456 Eigenvalues --- 0.19110 0.19220 0.20721 0.22000 0.22032 Eigenvalues --- 0.22553 0.22913 0.23054 0.23289 0.23722 Eigenvalues --- 0.24001 0.24163 0.24586 0.24823 0.24943 Eigenvalues --- 0.25001 0.25168 0.25753 0.25931 0.26871 Eigenvalues --- 0.27671 0.29080 0.29532 0.30356 0.30708 Eigenvalues --- 0.32897 0.33596 0.34020 0.34538 0.34671 Eigenvalues --- 0.34735 0.34944 0.35009 0.35185 0.35482 Eigenvalues --- 0.35536 0.35566 0.35598 0.35600 0.35680 Eigenvalues --- 0.35815 0.35969 0.36072 0.36308 0.36483 Eigenvalues --- 0.38660 0.40137 0.40468 0.42343 0.42731 Eigenvalues --- 0.43246 0.43676 0.45941 0.46126 0.46251 Eigenvalues --- 0.46786 0.47152 0.47351 0.47592 0.47894 Eigenvalues --- 0.48427 0.48878 0.49718 0.51258 0.52077 Eigenvalues --- 0.52601 0.53073 0.53991 0.55672 0.59900 Eigenvalues --- 0.63789 0.67156 1.30716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.31103709D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31021 0.68979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 -0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 -0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 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-0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 -0.00000 0.00000 -0.00000 3.13812 D100 0.00407 0.00000 -0.00000 0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D102 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D103 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 -0.00000 0.00000 -0.00000 -3.14067 D113 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.791131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977008 7.926769 6.671598 2 9 0 -1.995469 10.816293 2.821818 3 9 0 2.361788 9.384841 -0.060045 4 8 0 1.085298 8.420438 4.463554 5 7 0 1.126580 11.194113 5.091344 6 7 0 2.136245 10.915688 5.946906 7 7 0 2.712299 12.610443 4.572617 8 7 0 -0.491013 7.381820 6.489710 9 7 0 3.766934 4.254411 11.993169 10 6 0 3.059185 11.788206 5.596768 11 6 0 1.491616 12.203748 4.282788 12 6 0 -0.102515 10.427934 5.113349 13 6 0 -0.055455 9.191600 4.176692 14 6 0 -1.349965 8.337166 4.372014 15 6 0 -1.364797 7.114926 3.443280 16 6 0 -1.476351 7.878740 5.801884 17 6 0 -2.193029 7.230522 8.033386 18 6 0 -0.873613 7.014396 7.765434 19 6 0 2.984404 4.723154 11.280993 20 6 0 0.121738 6.432064 8.682926 21 6 0 -0.114310 6.373270 10.060594 22 6 0 0.817880 5.811692 10.914940 23 6 0 2.013768 5.303424 10.398944 24 6 0 2.264814 5.364306 9.025748 25 6 0 1.323501 5.925055 8.179361 26 6 0 0.066499 9.650689 2.727067 27 6 0 1.175795 9.299308 1.962190 28 6 0 1.278327 9.739984 0.654535 29 6 0 0.313165 10.529158 0.055917 30 6 0 -0.798742 10.887124 0.807614 31 6 0 -0.898470 10.445636 2.113514 32 1 0 4.014107 11.838665 6.100841 33 1 0 0.844448 12.606689 3.517246 34 1 0 0.922081 7.982239 5.321106 35 1 0 -2.207822 8.970841 4.138288 36 1 0 -2.743220 7.005213 8.934117 37 1 0 -1.027532 6.784361 10.475250 38 1 0 0.628423 5.772116 11.981178 39 1 0 3.192597 4.970525 8.627369 40 1 0 1.512933 5.967240 7.114071 41 1 0 1.952792 8.684023 2.394457 42 1 0 0.432517 10.852800 -0.970792 43 1 0 -1.588970 11.502877 0.395270 44 1 0 -0.928851 11.082236 4.836472 45 1 0 -0.243744 10.104465 6.143916 46 1 0 -0.480486 6.499499 3.616468 47 1 0 -2.253827 6.508277 3.627322 48 1 0 -1.373905 7.424025 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912594 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478337 3.878232 5.597858 2.844134 0.000000 6 N 5.966923 5.181420 6.203049 3.087247 1.352380 7 N 7.662294 5.333606 5.655875 4.496128 2.188510 8 N 2.551514 5.245229 7.419559 2.769259 4.370997 9 N 9.342702 12.664014 13.174813 9.013437 10.137362 10 C 7.245797 5.847605 6.185633 4.064758 2.084073 11 C 6.630804 4.027309 5.250107 3.809357 1.344015 12 C 4.116634 2.997534 5.824503 2.421399 1.448513 13 C 4.044728 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698696 3.805796 5.595823 2.957750 5.055971 16 C 1.735131 4.216574 7.166719 2.940512 4.274554 17 C 1.718676 6.329078 9.533681 4.990694 5.948568 18 C 2.540310 6.336586 8.793460 4.088606 5.349913 19 C 8.188291 11.553489 12.277545 7.984609 9.145303 20 C 3.985199 7.619489 9.496118 4.762896 6.048660 21 C 4.700393 8.699373 10.845642 6.079212 7.033760 22 C 6.072947 9.922681 11.644799 6.964011 7.935995 23 C 6.758912 10.192082 11.232520 6.768063 7.978592 24 C 6.291656 9.293165 9.936082 5.616477 7.124728 25 C 4.977408 7.977659 8.996442 4.482287 6.110450 26 C 5.272017 2.370511 3.620362 2.359419 3.015914 27 C 6.427143 3.618994 2.345918 2.652814 3.658457 28 C 7.589511 4.071031 1.345600 4.035726 4.671487 29 C 7.833575 3.614200 2.349418 4.946731 5.143863 30 C 6.920611 2.343969 3.605362 4.795836 4.706533 31 C 5.607240 1.357382 4.059424 3.682316 3.678113 32 H 8.031462 6.921866 6.834319 4.789875 3.126075 33 H 6.815799 3.428449 5.047735 4.298628 2.133718 34 H 4.126719 4.773929 5.744287 0.976756 3.226569 35 H 2.845944 2.276813 6.219222 3.354606 4.119404 36 H 2.454163 7.241800 10.612195 6.053623 6.876710 37 H 4.424175 8.704505 11.368484 6.578852 7.285091 38 H 6.770029 10.780649 12.690444 7.983546 8.781573 39 H 7.115367 9.736193 9.779959 5.803444 7.450165 40 H 4.918853 7.365164 7.991777 3.636797 5.617908 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865250 4.503370 2.589682 5.989543 6.111278 43 H 7.355780 2.554364 4.505760 5.762298 5.433476 44 H 4.185643 2.295045 6.138838 3.358725 2.074192 45 H 3.534338 3.822508 6.767258 2.725054 2.042799 46 H 4.195658 4.643420 5.469960 2.619015 5.176613 47 H 3.435510 4.390284 6.570784 3.937690 5.960501 48 H 4.593124 3.474835 4.882230 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424559 0.000000 9 N 9.142705 11.224977 7.628817 0.000000 10 C 1.317460 1.358414 5.728655 9.908224 0.000000 11 C 2.200894 1.318890 5.661476 11.305707 2.087221 12 C 2.438190 3.602626 3.365132 10.020826 3.475684 13 C 3.302981 4.416527 2.969018 10.004188 4.296505 14 C 4.613320 5.899418 2.476918 10.046569 5.731518 15 C 5.742058 6.935332 3.180482 10.373900 6.785917 16 C 4.721751 6.437772 1.300355 8.885932 5.991417 17 C 6.056109 8.061186 2.302756 7.749728 7.368537 18 C 5.252273 7.373506 1.381613 6.857546 6.554332 19 C 8.217014 10.357879 6.488715 1.157267 9.068128 20 C 5.625560 7.859899 2.467325 5.383989 6.844065 21 C 6.528475 8.775530 3.729650 4.825812 7.701840 22 C 7.243633 9.488777 4.874543 3.504942 8.308135 23 C 7.164715 9.371582 5.086823 2.591442 8.136718 24 C 6.349302 8.516872 4.253990 3.506254 7.324985 25 C 5.527280 7.722161 2.875682 4.827685 6.637689 26 C 4.031307 4.377952 4.429003 11.343442 4.664797 27 C 4.406031 4.487626 5.191671 11.523260 4.790817 28 C 5.488852 5.064305 6.537643 12.839365 5.638469 29 C 6.178736 5.521610 7.207366 13.921168 6.310852 30 C 5.918386 5.428857 6.683418 13.782413 6.215428 31 C 4.911755 4.875575 5.357619 12.558058 5.440458 32 H 2.098082 2.150770 6.349078 9.607369 1.080977 33 H 3.229779 2.145388 6.157780 12.253274 3.146329 34 H 3.235884 5.018505 1.929501 8.155140 4.373624 35 H 5.091605 6.135384 3.316867 10.938079 6.148664 36 H 6.929965 8.955667 3.345055 7.701091 8.226957 37 H 6.898061 9.097837 4.065629 5.629532 8.095634 38 H 8.071077 10.295243 5.830995 3.486233 9.102891 39 H 6.606491 8.662566 4.894172 3.488737 7.462112 40 H 5.122297 7.213156 2.531139 5.640912 6.211018 41 H 4.199271 4.553900 4.943584 10.726036 4.595090 42 H 7.124689 6.246287 8.280079 14.923852 7.134929 43 H 6.711385 6.097364 7.438469 14.687996 6.981571 44 H 3.264294 3.957652 4.076515 10.949333 4.120785 45 H 2.522151 4.181758 2.755633 9.193608 3.747492 46 H 5.637459 6.960728 3.005682 9.656610 6.664929 47 H 6.639162 7.924168 3.473306 10.550680 7.744964 48 H 6.092313 6.951998 4.187288 11.338669 6.995591 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387878 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895759 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976558 2.526617 1.506870 2.481707 17 C 7.237166 4.808358 4.825882 3.916767 4.665662 18 C 6.682253 4.390944 4.276525 3.673136 4.351136 19 C 10.351935 8.950610 8.926300 8.920865 9.277169 20 C 7.385805 5.362756 5.287019 4.937538 5.489078 21 C 8.364001 6.396536 6.524319 6.143588 6.775147 22 C 9.235677 7.470963 7.588839 7.340808 7.892288 23 C 9.235500 7.660076 7.623385 7.539375 7.942134 24 C 8.358915 6.822862 6.598876 6.600133 6.884961 25 C 7.391450 5.631152 5.347260 5.240381 5.574335 26 C 3.311999 2.515356 1.525467 2.537236 2.998610 27 C 3.731043 3.582970 2.536060 3.621110 3.663299 28 C 4.390881 4.718158 3.805955 4.763976 4.653400 29 C 4.696747 5.075495 4.348072 5.118547 5.093796 30 C 4.365326 4.385766 3.844213 4.417135 4.636446 31 C 3.675488 3.103685 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222129 6.634953 7.636029 33 H 1.080389 2.862037 3.592705 4.875951 5.919940 34 H 4.384474 2.659772 1.930754 2.487759 3.083549 35 H 4.915120 2.739741 2.163999 1.091829 2.153636 36 H 8.160482 5.769455 5.885360 4.952579 5.662277 37 H 8.605954 6.548379 6.812603 6.305922 7.047810 38 H 10.068575 8.329345 8.548131 8.269998 8.869710 39 H 8.607453 7.279383 6.940882 7.076524 7.227937 40 H 6.849135 5.148821 4.635141 4.618616 4.803460 41 H 4.020813 3.828562 2.732591 3.865133 3.816869 42 H 5.526921 6.122381 5.430866 6.168569 6.056903 43 H 5.009393 5.062145 4.689651 5.088550 5.347404 44 H 2.724521 1.089772 2.184636 2.815753 4.227361 45 H 3.298827 1.089333 2.176866 2.736185 4.181810 46 H 6.072200 4.220914 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171720 1.091911 48 H 5.883366 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771875 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434175 2.792548 24 C 5.541840 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717967 1.398167 26 C 3.869715 6.254574 5.763592 10.293902 6.770144 27 C 4.878027 7.244879 6.564947 10.538137 7.382440 28 C 6.127617 8.532007 7.913568 11.874379 8.759857 29 C 6.575957 8.988994 8.555620 12.916946 9.552387 30 C 5.869606 8.217454 7.963347 12.727859 9.094800 31 C 4.530671 6.859863 6.611976 11.483300 7.765742 32 H 6.776098 7.968579 7.066417 8.861419 7.144861 33 H 5.741009 7.650160 7.229977 11.269662 8.082855 34 H 2.448334 4.198268 3.183705 7.098948 3.787536 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597067 2.932504 37 H 4.820731 2.742288 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644552 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590883 2.147741 41 H 4.900823 7.148288 6.294729 9.783825 6.925960 42 H 7.639238 10.054333 9.631250 13.935240 10.622324 43 H 6.509880 8.772612 8.658956 13.615409 9.865339 44 H 3.390305 5.162761 5.012903 9.863231 6.125606 45 H 2.567130 3.953398 3.546066 8.109810 4.479585 46 H 2.769494 4.793367 4.199236 8.596849 5.102570 47 H 2.685397 4.465281 4.391482 9.444808 5.586434 48 H 3.436861 5.699102 5.407454 10.257624 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034599 9.074345 9.030407 7.929631 6.722196 27 C 8.706906 9.614744 9.372731 8.158679 7.075353 28 C 10.087029 10.996336 10.732075 9.497206 8.436749 29 C 10.841941 11.850215 11.712324 10.532923 9.391958 30 C 10.317993 11.425039 11.449084 10.364585 9.136121 31 C 8.964103 10.093780 10.177024 9.143591 7.884625 32 H 7.911638 8.349600 8.073686 7.316586 6.821318 33 H 9.087911 10.044827 10.102610 9.209404 8.161436 34 H 5.111324 6.001093 5.843994 4.730843 3.544399 35 H 6.797344 8.065861 8.394497 7.543131 6.170683 36 H 2.929073 4.246126 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269350 9.062944 8.689303 7.422392 6.439956 42 H 11.918754 12.916343 12.750170 11.550398 10.430812 43 H 11.041104 12.200245 12.307982 11.270264 10.009329 44 H 7.080204 8.232708 8.543697 7.774590 6.545572 45 H 5.411002 6.505200 6.800854 6.088261 4.905789 46 H 6.455756 7.444900 7.324881 6.171357 4.940076 47 H 6.781058 7.939143 8.094374 7.132306 5.818805 48 H 7.837395 8.942184 8.944716 7.837472 6.554479 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634998 5.624302 6.446022 7.207835 7.217146 33 H 3.157138 3.669708 4.074477 4.071756 3.605424 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761571 4.036354 4.988121 5.044747 4.092803 36 H 7.308935 8.320416 9.602255 10.029063 9.213593 37 H 8.333491 9.146135 10.511857 11.152733 10.504675 38 H 10.049759 10.635827 12.019117 12.842923 12.371283 39 H 8.154139 8.199419 9.485687 10.614109 10.587044 40 H 5.908111 6.144772 7.484267 8.489292 8.325894 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983700 4.915473 4.970131 4.035678 45 H 3.460783 4.488897 5.708139 6.128151 5.421872 46 H 3.319672 3.649497 4.729399 5.435582 5.219406 47 H 4.008631 4.724916 5.635380 5.959183 5.407618 48 H 2.672431 3.194765 3.928537 4.238829 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478635 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004062 4.964421 0.000000 35 H 2.826505 7.126600 4.787633 3.488938 0.000000 36 H 7.858768 8.777880 8.578484 5.238594 5.210597 37 H 9.129086 8.372548 9.263780 5.639247 6.806678 38 H 11.024698 9.101881 10.881001 7.023349 8.932360 39 H 9.441609 7.364073 9.483573 5.015680 8.082012 40 H 7.132774 6.461899 7.580653 2.761169 5.632134 41 H 3.363317 5.285647 4.228047 3.181217 4.520389 42 H 3.383823 7.987973 4.836145 6.933093 6.051104 43 H 2.132349 8.003797 4.109338 6.554703 4.561180 44 H 2.796548 5.157872 2.684940 3.642911 2.565388 45 H 4.097462 4.597673 3.787437 2.557345 3.027416 46 H 4.243298 7.408115 6.250045 2.659230 3.059987 47 H 4.430734 8.591759 6.841203 3.889455 2.515438 48 H 3.071874 7.889221 5.747742 3.759635 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316776 0.000000 38 H 4.708830 2.456551 0.000000 39 H 6.282354 4.951177 4.297158 0.000000 40 H 4.743922 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819879 10.106353 7.360461 5.463438 42 H 11.090377 12.235025 13.914211 11.590682 9.507945 43 H 9.719732 11.143859 13.114561 11.545669 9.241611 44 H 6.058444 7.090647 9.037106 8.289165 6.108433 45 H 4.861889 5.513426 7.321445 6.658328 4.598233 46 H 5.801130 6.886458 8.469188 6.398315 4.060819 47 H 5.352432 6.962337 8.867705 7.551734 5.161262 48 H 6.692327 8.111157 9.929696 8.105115 5.719172 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969111 4.509653 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490888 6.389661 6.052986 4.763499 4.409061 47 H 4.893820 6.872699 5.986170 4.913116 4.827654 48 H 3.557318 5.134217 4.548551 4.419581 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752817108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2384 721. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3312 1963. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 0.000000334 0.000000001 2 9 0.000000290 0.000000830 0.000000463 3 9 -0.000000054 0.000000576 0.000000074 4 8 -0.000000057 0.000000036 -0.000000044 5 7 0.000000448 -0.000000041 0.000000401 6 7 0.000000422 -0.000000376 0.000000392 7 7 0.000000611 -0.000000286 0.000000562 8 7 -0.000000149 -0.000000025 -0.000000112 9 7 -0.000000534 -0.000001626 -0.000000873 10 6 0.000000552 -0.000000468 0.000000485 11 6 0.000000585 0.000000028 0.000000516 12 6 0.000000283 0.000000119 0.000000333 13 6 0.000000074 0.000000271 0.000000124 14 6 -0.000000064 0.000000469 0.000000025 15 6 -0.000000300 0.000000612 -0.000000182 16 6 -0.000000129 0.000000275 -0.000000083 17 6 -0.000000094 -0.000000026 -0.000000129 18 6 -0.000000170 -0.000000195 -0.000000176 19 6 -0.000000240 -0.000001524 -0.000000547 20 6 -0.000000242 -0.000000499 -0.000000345 21 6 -0.000000217 -0.000000693 -0.000000387 22 6 -0.000000384 -0.000000957 -0.000000433 23 6 -0.000000420 -0.000001069 -0.000000636 24 6 -0.000000387 -0.000000879 -0.000000722 25 6 -0.000000373 -0.000000583 -0.000000460 26 6 0.000000098 0.000000501 0.000000194 27 6 0.000000004 0.000000444 0.000000100 28 6 0.000000041 0.000000644 0.000000163 29 6 0.000000145 0.000000896 0.000000339 30 6 0.000000235 0.000000963 0.000000429 31 6 0.000000208 0.000000763 0.000000358 32 1 0.000000569 -0.000000715 0.000000434 33 1 0.000000632 0.000000222 0.000000672 34 1 -0.000000089 -0.000000073 -0.000000107 35 1 0.000000031 0.000000641 0.000000166 36 1 -0.000000130 -0.000000073 -0.000000153 37 1 -0.000000115 -0.000000621 -0.000000243 38 1 -0.000000232 -0.000001149 -0.000000450 39 1 -0.000000457 -0.000001003 -0.000000684 40 1 -0.000000361 -0.000000465 -0.000000456 41 1 -0.000000078 0.000000240 -0.000000027 42 1 0.000000166 0.000001050 0.000000383 43 1 0.000000322 0.000001161 0.000000560 44 1 0.000000413 0.000000316 0.000000467 45 1 0.000000285 -0.000000015 0.000000282 46 1 -0.000000402 0.000000442 -0.000000310 47 1 -0.000000401 0.000000736 -0.000000244 48 1 -0.000000289 0.000000794 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001626 RMS 0.000000489 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 0.000000033 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 36 75 DE= -6.37D-12 DEPred=-5.79D-12 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00295 0.00378 0.00422 0.00715 Eigenvalues --- 0.00886 0.00978 0.01208 0.01449 0.01647 Eigenvalues --- 0.01810 0.01886 0.02029 0.02109 0.02124 Eigenvalues --- 0.02175 0.02186 0.02213 0.02220 0.02229 Eigenvalues --- 0.02237 0.02243 0.02258 0.02264 0.02272 Eigenvalues --- 0.02286 0.02298 0.02311 0.02330 0.02448 Eigenvalues --- 0.02469 0.02524 0.02735 0.03285 0.04412 Eigenvalues --- 0.04807 0.04974 0.05163 0.05384 0.05529 Eigenvalues --- 0.05606 0.05988 0.06689 0.06938 0.07182 Eigenvalues --- 0.07407 0.08488 0.08567 0.09559 0.12592 Eigenvalues --- 0.15001 0.15570 0.15693 0.15939 0.15968 Eigenvalues --- 0.15985 0.15998 0.16001 0.16004 0.16011 Eigenvalues --- 0.16031 0.16043 0.16209 0.17316 0.17447 Eigenvalues --- 0.19075 0.19159 0.20702 0.21985 0.22031 Eigenvalues --- 0.22561 0.22912 0.23032 0.23267 0.23686 Eigenvalues --- 0.23956 0.24150 0.24596 0.24828 0.24936 Eigenvalues --- 0.25002 0.25170 0.25762 0.25968 0.26831 Eigenvalues --- 0.27591 0.29093 0.29541 0.30336 0.30643 Eigenvalues --- 0.32885 0.33583 0.34059 0.34531 0.34678 Eigenvalues --- 0.34739 0.34935 0.34987 0.35167 0.35487 Eigenvalues --- 0.35535 0.35565 0.35598 0.35602 0.35675 Eigenvalues --- 0.35817 0.35970 0.36066 0.36314 0.36520 Eigenvalues --- 0.38673 0.39918 0.40441 0.42356 0.42704 Eigenvalues --- 0.43207 0.43645 0.45981 0.46126 0.46139 Eigenvalues --- 0.46759 0.47136 0.47364 0.47574 0.47888 Eigenvalues --- 0.48453 0.48934 0.49674 0.51273 0.52054 Eigenvalues --- 0.52572 0.53057 0.53978 0.55676 0.59886 Eigenvalues --- 0.63797 0.67181 1.30566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.24659932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42955501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 -0.00000 0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 -0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 0.00000 0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 -0.00000 0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 -0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 -0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11359 -0.00000 0.00000 -0.00001 -0.00001 3.11358 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25994 0.00000 0.00000 -0.00000 -0.00000 1.25993 D6 -0.84858 -0.00000 0.00000 -0.00000 -0.00000 -0.84858 D7 -2.94677 0.00000 0.00000 -0.00000 -0.00000 -2.94678 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D11 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-0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.953428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977016 7.926749 6.671593 2 9 0 -1.995469 10.816301 2.821819 3 9 0 2.361777 9.384828 -0.060050 4 8 0 1.085294 8.420439 4.463553 5 7 0 1.126588 11.194108 5.091347 6 7 0 2.136241 10.915683 5.946923 7 7 0 2.712326 12.610417 4.572621 8 7 0 -0.491014 7.381830 6.489713 9 7 0 3.766944 4.254431 11.993170 10 6 0 3.059193 11.788188 5.596785 11 6 0 1.491642 12.203729 4.282783 12 6 0 -0.102514 10.427939 5.113347 13 6 0 -0.055458 9.191603 4.176692 14 6 0 -1.349970 8.337174 4.372016 15 6 0 -1.364809 7.114935 3.443279 16 6 0 -1.476354 7.878743 5.801885 17 6 0 -2.193035 7.230503 8.033380 18 6 0 -0.873615 7.014393 7.765432 19 6 0 2.984412 4.723171 11.280994 20 6 0 0.121738 6.432066 8.682925 21 6 0 -0.114321 6.373250 10.060590 22 6 0 0.817872 5.811676 10.914937 23 6 0 2.013773 5.303436 10.398944 24 6 0 2.264830 5.364342 9.025751 25 6 0 1.323515 5.925086 8.179364 26 6 0 0.066495 9.650690 2.727066 27 6 0 1.175789 9.299304 1.962188 28 6 0 1.278319 9.739977 0.654531 29 6 0 0.313159 10.529153 0.055914 30 6 0 -0.798745 10.887125 0.807612 31 6 0 -0.898472 10.445639 2.113514 32 1 0 4.014110 11.838645 6.100868 33 1 0 0.844487 12.606667 3.517229 34 1 0 0.922078 7.982244 5.321108 35 1 0 -2.207826 8.970852 4.138294 36 1 0 -2.743227 7.005182 8.934107 37 1 0 -1.027553 6.784318 10.475244 38 1 0 0.628406 5.772081 11.981172 39 1 0 3.192624 4.970582 8.627375 40 1 0 1.512956 5.967288 7.114077 41 1 0 1.952784 8.684017 2.394454 42 1 0 0.432510 10.852793 -0.970796 43 1 0 -1.588972 11.502880 0.395269 44 1 0 -0.928843 11.082247 4.836465 45 1 0 -0.243750 10.104473 6.143914 46 1 0 -0.480499 6.499506 3.616462 47 1 0 -2.253840 6.508288 3.627324 48 1 0 -1.373921 7.424037 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912607 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649896 4.233975 4.798171 0.000000 5 N 5.478355 3.878238 5.597864 2.844129 0.000000 6 N 5.966931 5.181426 6.203073 3.087251 1.352380 7 N 7.662313 5.333619 5.655877 4.496114 2.188510 8 N 2.551514 5.245228 7.419556 2.769256 4.370987 9 N 9.342702 12.664012 13.174809 9.013434 10.137344 10 C 7.245809 5.847615 6.185654 4.064754 2.084073 11 C 6.630828 4.027321 5.250099 3.809341 1.344015 12 C 4.116655 2.997533 5.824504 2.421400 1.448513 13 C 4.044736 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875190 2.438406 3.848747 15 C 3.698684 3.805792 5.595818 2.957753 5.055970 16 C 1.735132 4.216577 7.166717 2.940512 4.274555 17 C 1.718676 6.329087 9.533679 4.990696 5.948581 18 C 2.540310 6.336590 8.793458 4.088605 5.349912 19 C 8.188291 11.553488 12.277541 7.984606 9.145287 20 C 3.985199 7.619491 9.496115 4.762894 6.048652 21 C 4.700393 8.699381 10.845646 6.079217 7.033769 22 C 6.072946 9.922687 11.644802 6.964015 7.935999 23 C 6.758912 10.192081 11.232517 6.768060 7.978577 24 C 6.291656 9.293158 9.936071 5.616465 7.124697 25 C 4.977409 7.977652 8.996430 4.482275 6.110419 26 C 5.272023 2.370511 3.620361 2.359419 3.015918 27 C 6.427145 3.618994 2.345918 2.652814 3.658462 28 C 7.589512 4.071031 1.345600 4.035726 4.671494 29 C 7.833579 3.614200 2.349418 4.946731 5.143872 30 C 6.920618 2.343969 3.605362 4.795836 4.706541 31 C 5.607249 1.357382 4.059424 3.682316 3.678119 32 H 8.031469 6.921877 6.834349 4.789874 3.126075 33 H 6.815829 3.428462 5.047707 4.298607 2.133718 34 H 4.126721 4.773929 5.744287 0.976757 3.226559 35 H 2.845946 2.276814 6.219223 3.354606 4.119404 36 H 2.454163 7.241812 10.612194 6.053625 6.876727 37 H 4.424174 8.704520 11.368493 6.578863 7.285116 38 H 6.770029 10.780660 12.690451 7.983554 8.781586 39 H 7.115368 9.736181 9.779940 5.803427 7.450119 40 H 4.918854 7.365150 7.991757 3.636773 5.617861 41 H 6.570411 4.507546 2.585150 2.259023 3.775764 42 H 8.865253 4.503370 2.589682 5.989543 6.111287 43 H 7.355788 2.554364 4.505760 5.762298 5.433484 44 H 4.185675 2.295042 6.138833 3.358725 2.074192 45 H 3.534355 3.822503 6.767262 2.725058 2.042799 46 H 4.195646 4.643416 5.469951 2.619018 5.176611 47 H 3.435489 4.390281 6.570779 3.937692 5.960500 48 H 4.593112 3.474829 4.882227 3.363349 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436802 6.424543 0.000000 9 N 9.142678 11.224939 7.628818 0.000000 10 C 1.317460 1.358414 5.728637 9.908186 0.000000 11 C 2.200894 1.318890 5.661464 11.305680 2.087221 12 C 2.438189 3.602627 3.365130 10.020822 3.475684 13 C 3.302985 4.416523 2.969015 10.004186 4.296506 14 C 4.613319 5.899415 2.476919 10.046570 5.731516 15 C 5.742061 6.935327 3.180489 10.373909 6.785917 16 C 4.721746 6.437769 1.300355 8.885933 5.991412 17 C 6.056112 8.061197 2.302755 7.749728 7.368541 18 C 5.252264 7.373500 1.381613 6.857546 6.554321 19 C 8.216989 10.357845 6.488715 1.157267 9.068092 20 C 5.625544 7.859883 2.467326 5.383989 6.844044 21 C 6.528475 8.775534 3.729651 4.825812 7.701838 22 C 7.243628 9.488773 4.874544 3.504942 8.308126 23 C 7.164691 9.371552 5.086823 2.591442 8.136685 24 C 6.349260 8.516820 4.253989 3.506254 7.324931 25 C 5.527240 7.722114 2.875681 4.827685 6.637640 26 C 4.031320 4.377954 4.429001 11.343439 4.664807 27 C 4.406049 4.487625 5.191668 11.523256 4.790830 28 C 5.488873 5.064309 6.537640 12.839361 5.638488 29 C 6.178756 5.521621 7.207364 13.921165 6.310873 30 C 5.918402 5.428872 6.683417 13.782410 6.215447 31 C 4.911767 4.875585 5.357618 12.558056 5.440471 32 H 2.098082 2.150770 6.349058 9.607321 1.080977 33 H 3.229779 2.145388 6.157771 12.253251 3.146329 34 H 3.235877 5.018486 1.929498 8.155137 4.373610 35 H 5.091603 6.135386 3.316867 10.938079 6.148663 36 H 6.929971 8.955685 3.345055 7.701092 8.226965 37 H 6.898077 9.097862 4.065631 5.629532 8.095651 38 H 8.071082 10.295251 5.830996 3.486234 9.102894 39 H 6.606436 8.662493 4.894170 3.488737 7.462039 40 H 5.122240 7.213088 2.531137 5.640912 6.210950 41 H 4.199289 4.553892 4.943581 10.726032 4.595100 42 H 7.124711 6.246301 8.280077 14.923848 7.134953 43 H 6.711399 6.097382 7.438468 14.687993 6.981591 44 H 3.264292 3.957655 4.076519 10.949333 4.120785 45 H 2.522147 4.181758 2.755631 9.193610 3.747490 46 H 5.637464 6.960719 3.005690 9.656622 6.664928 47 H 6.639163 7.924164 3.473312 10.550691 7.744962 48 H 6.092321 6.951996 4.187294 11.338679 6.995596 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387872 1.551793 0.000000 14 C 4.799268 2.544999 1.563318 0.000000 15 C 5.895753 3.918994 2.562195 1.535135 0.000000 16 C 5.460969 2.976563 2.526619 1.506870 2.481706 17 C 7.237182 4.808375 4.825887 3.916766 4.665655 18 C 6.682253 4.390951 4.276527 3.673137 4.351136 19 C 10.351912 8.950607 8.926298 8.920866 9.277178 20 C 7.385796 5.362759 5.287019 4.937539 5.489082 21 C 8.364010 6.396551 6.524327 6.143590 6.775148 22 C 9.235680 7.470974 7.588844 7.340810 7.892290 23 C 9.235480 7.660074 7.623383 7.539376 7.942142 24 C 8.358875 6.822847 6.598866 6.600133 6.884973 25 C 7.391413 5.631138 5.347250 5.240381 5.574345 26 C 3.311994 2.515356 1.525467 2.537235 2.998607 27 C 3.731033 3.582971 2.536060 3.621109 3.663296 28 C 4.390875 4.718159 3.805955 4.763975 4.653395 29 C 4.696748 5.075495 4.348072 5.118545 5.093790 30 C 4.365332 4.385765 3.844213 4.417134 4.636441 31 C 3.675493 3.103685 2.557339 3.122549 3.616537 32 H 3.130745 4.462273 5.222132 6.634952 7.636031 33 H 1.080389 2.862037 3.592694 4.875949 5.919930 34 H 4.384456 2.659770 1.930754 2.487760 3.083556 35 H 4.915123 2.739739 2.163999 1.091829 2.153637 36 H 8.160505 5.769475 5.885367 4.952579 5.662267 37 H 8.605983 6.548405 6.812617 6.305926 7.047807 38 H 10.068589 8.329363 8.548141 8.270001 8.869711 39 H 8.607394 7.279359 6.940867 7.076523 7.227952 40 H 6.849079 5.148793 4.635122 4.618614 4.803475 41 H 4.020797 3.828563 2.732591 3.865131 3.816867 42 H 5.526923 6.122381 5.430866 6.168567 6.056897 43 H 5.009404 5.062145 4.689651 5.088549 5.347399 44 H 2.724525 1.089772 2.184636 2.815757 4.227363 45 H 3.298829 1.089333 2.176866 2.736182 4.181810 46 H 6.072190 4.220915 2.782428 2.168840 1.091215 47 H 6.848088 4.711702 3.512104 2.171721 1.091911 48 H 5.883360 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452088 2.418959 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160342 3.753871 2.487028 3.717968 1.398167 26 C 3.869715 6.254578 5.763593 10.293899 6.770144 27 C 4.878026 7.244880 6.564946 10.538134 7.382438 28 C 6.127615 8.532008 7.913567 11.874376 8.759855 29 C 6.575957 8.988996 8.555620 12.916943 9.552386 30 C 5.869607 8.217460 7.963348 12.727856 9.094800 31 C 4.530672 6.859869 6.611978 11.483298 7.765743 32 H 6.776091 7.968577 7.066402 8.861374 7.144835 33 H 5.741012 7.650183 7.229981 11.269642 8.082851 34 H 2.448333 4.198269 3.183704 7.098945 3.787534 35 H 2.120210 4.266231 4.331741 9.798994 5.703154 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820733 2.742286 2.723915 4.581859 2.158092 38 H 6.859418 5.066812 4.644553 2.672308 3.401577 39 H 6.183862 5.870723 4.631890 2.673248 3.401376 40 H 3.783051 4.021840 2.686338 4.590884 2.147741 41 H 4.900821 7.148287 6.294727 9.783821 6.925957 42 H 7.639238 10.054335 9.631249 13.935237 10.622323 43 H 6.509881 8.772618 8.658958 13.615407 9.865339 44 H 3.390316 5.162788 5.012917 9.863233 6.125615 45 H 2.567133 3.953416 3.546075 8.109811 4.479591 46 H 2.769494 4.793359 4.199238 8.596861 5.102576 47 H 2.685395 4.465267 4.391480 9.444818 5.586437 48 H 3.436861 5.699095 5.407455 10.257634 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034606 9.074350 9.030405 7.929621 6.722186 27 C 8.706911 9.614748 9.372728 8.158668 7.075341 28 C 10.087033 10.996340 10.732072 9.497195 8.436738 29 C 10.841947 11.850219 11.712321 10.532913 9.391948 30 C 10.317999 11.425045 11.449082 10.364576 9.136112 31 C 8.964110 10.093785 10.177022 9.143582 7.884616 32 H 7.911630 8.349584 8.073646 7.316524 6.821263 33 H 9.087925 10.044834 10.102594 9.209368 8.161403 34 H 5.111329 6.001096 5.843991 4.730833 3.544388 35 H 6.797345 8.065862 8.394497 7.543129 6.170681 36 H 2.929070 4.246124 5.260298 5.270805 4.274884 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269354 9.062947 8.689299 7.422380 6.439944 42 H 11.918759 12.916347 12.750167 11.550388 10.430802 43 H 11.041111 12.200250 12.307980 11.270255 10.009321 44 H 7.080225 8.232725 8.543700 7.774581 6.545564 45 H 5.411020 6.505215 6.800857 6.088252 4.905778 46 H 6.455758 7.444905 7.324891 6.171372 4.940091 47 H 6.781054 7.939142 8.094382 7.132321 5.818820 48 H 7.837396 8.942187 8.944724 7.837483 6.554489 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635011 5.624322 6.446048 7.207862 7.217168 33 H 3.157124 3.669682 4.074452 4.071741 3.605421 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761572 4.036355 4.988122 5.044748 4.092805 36 H 7.308941 8.320417 9.602256 10.029066 9.213599 37 H 8.333504 9.146147 10.511868 11.152745 10.504688 38 H 10.049768 10.635835 12.019125 12.842931 12.371292 39 H 8.154124 8.199401 9.485670 10.614093 10.587029 40 H 5.908092 6.144751 7.484247 8.489274 8.325878 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736717 3.983696 4.915468 4.970125 4.035673 45 H 3.460783 4.488900 5.708141 6.128151 5.421870 46 H 3.319667 3.649491 4.729390 5.435573 5.219399 47 H 4.008630 4.724913 5.635376 5.959178 5.407614 48 H 2.672429 3.194764 3.928534 4.238823 3.853473 31 32 33 34 35 31 C 0.000000 32 H 6.478651 0.000000 33 H 3.111007 4.160716 0.000000 34 H 4.435242 5.004050 4.964402 0.000000 35 H 2.826506 7.126599 4.787638 3.488938 0.000000 36 H 7.858776 8.777882 8.578514 5.238595 5.210599 37 H 9.129100 8.372560 9.263814 5.639256 6.806681 38 H 11.024708 9.101877 10.881020 7.023356 8.932361 39 H 9.441594 7.363991 9.483519 5.015665 8.082009 40 H 7.132758 6.461826 7.580601 2.761145 5.632130 41 H 3.363317 5.285664 4.228017 3.181217 4.520390 42 H 3.383823 7.988003 4.836132 6.933093 6.051105 43 H 2.132349 8.003819 4.109343 6.554703 4.561182 44 H 2.796543 5.157871 2.684946 3.642911 2.565390 45 H 4.097460 4.597671 3.787440 2.557346 3.027408 46 H 4.243292 7.408116 6.250029 2.659239 3.059987 47 H 4.430731 8.591759 6.841197 3.889461 2.515438 48 H 3.071868 7.889229 5.747730 3.759643 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.708827 2.456551 0.000000 39 H 6.282357 4.951177 4.297158 0.000000 40 H 4.743925 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819889 10.106361 7.360443 5.463415 42 H 11.090380 12.235036 13.914219 11.590666 9.507928 43 H 9.719740 11.143873 13.114571 11.545655 9.241596 44 H 6.058475 7.090681 9.037130 8.289146 6.108412 45 H 4.861910 5.513456 7.321466 6.658310 4.598210 46 H 5.801120 6.886456 8.469190 6.398335 4.060840 47 H 5.352415 6.962326 8.867701 7.551756 5.161286 48 H 6.692318 8.111155 9.929698 8.105129 5.719186 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474226 5.969105 4.509648 0.000000 45 H 4.571751 7.185848 6.067296 1.770541 0.000000 46 H 3.490883 6.389651 6.052979 4.763501 4.409065 47 H 4.893818 6.872693 5.986165 4.913119 4.827653 48 H 3.557319 5.134210 4.548543 4.419579 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301518 0.0724439 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753125626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2935 2771. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2205 1156. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000081 0.000000389 0.000000049 2 9 0.000000268 0.000000835 0.000000462 3 9 -0.000000030 0.000000594 0.000000082 4 8 -0.000000066 0.000000110 -0.000000063 5 7 0.000000394 -0.000000037 0.000000274 6 7 0.000000671 -0.000000580 0.000000490 7 7 0.000000444 -0.000000318 0.000000612 8 7 -0.000000065 -0.000000139 -0.000000315 9 7 -0.000000434 -0.000001708 -0.000000762 10 6 0.000000467 -0.000000405 0.000000370 11 6 0.000000755 0.000000330 0.000000553 12 6 0.000000144 0.000000028 0.000000280 13 6 0.000000093 0.000000171 0.000000111 14 6 -0.000000076 0.000000423 0.000000079 15 6 -0.000000302 0.000000636 -0.000000172 16 6 -0.000000300 0.000000320 -0.000000207 17 6 -0.000000081 0.000000044 -0.000000188 18 6 -0.000000301 -0.000000263 0.000000164 19 6 -0.000000584 -0.000001296 -0.000000878 20 6 -0.000000219 -0.000000473 -0.000000428 21 6 -0.000000173 -0.000000678 -0.000000349 22 6 -0.000000198 -0.000000966 -0.000000466 23 6 -0.000000320 -0.000001134 -0.000000575 24 6 -0.000000418 -0.000000983 -0.000000516 25 6 -0.000000348 -0.000000632 -0.000000421 26 6 0.000000076 0.000000532 0.000000219 27 6 0.000000016 0.000000446 0.000000109 28 6 0.000000045 0.000000641 0.000000145 29 6 0.000000141 0.000000921 0.000000357 30 6 0.000000217 0.000000960 0.000000447 31 6 0.000000244 0.000000734 0.000000300 32 1 0.000000558 -0.000000747 0.000000417 33 1 0.000000611 0.000000199 0.000000746 34 1 -0.000000095 -0.000000091 -0.000000123 35 1 0.000000057 0.000000613 0.000000176 36 1 -0.000000136 -0.000000022 -0.000000147 37 1 -0.000000097 -0.000000561 -0.000000226 38 1 -0.000000219 -0.000001077 -0.000000476 39 1 -0.000000524 -0.000001044 -0.000000699 40 1 -0.000000374 -0.000000518 -0.000000490 41 1 -0.000000070 0.000000240 -0.000000029 42 1 0.000000173 0.000001057 0.000000382 43 1 0.000000328 0.000001150 0.000000559 44 1 0.000000394 0.000000317 0.000000500 45 1 0.000000314 0.000000002 0.000000325 46 1 -0.000000395 0.000000442 -0.000000305 47 1 -0.000000384 0.000000741 -0.000000250 48 1 -0.000000286 0.000000799 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001708 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000105 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 36 76 DE= 3.77D-11 DEPred=-7.95D-12 R=-4.75D+00 Trust test=-4.75D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00240 0.00288 0.00340 0.00395 0.00751 Eigenvalues --- 0.00929 0.00975 0.01241 0.01453 0.01646 Eigenvalues --- 0.01810 0.01887 0.02023 0.02109 0.02124 Eigenvalues --- 0.02175 0.02186 0.02213 0.02220 0.02229 Eigenvalues --- 0.02237 0.02244 0.02259 0.02263 0.02271 Eigenvalues --- 0.02285 0.02298 0.02311 0.02331 0.02449 Eigenvalues --- 0.02484 0.02530 0.02756 0.03283 0.04414 Eigenvalues --- 0.04828 0.04977 0.05195 0.05426 0.05525 Eigenvalues --- 0.05606 0.05999 0.06692 0.06928 0.07150 Eigenvalues --- 0.07241 0.08490 0.08556 0.09549 0.12634 Eigenvalues --- 0.14969 0.15618 0.15704 0.15943 0.15969 Eigenvalues --- 0.15985 0.15998 0.16001 0.16003 0.16011 Eigenvalues --- 0.16031 0.16054 0.16205 0.17325 0.17479 Eigenvalues --- 0.19141 0.19231 0.20741 0.22013 0.22033 Eigenvalues --- 0.22560 0.22935 0.23056 0.23303 0.23713 Eigenvalues --- 0.24026 0.24181 0.24593 0.24811 0.24940 Eigenvalues --- 0.25001 0.25167 0.25761 0.25953 0.26862 Eigenvalues --- 0.27715 0.29039 0.29543 0.30352 0.30663 Eigenvalues --- 0.32912 0.33571 0.34052 0.34540 0.34675 Eigenvalues --- 0.34735 0.34951 0.35007 0.35216 0.35486 Eigenvalues --- 0.35537 0.35567 0.35599 0.35603 0.35679 Eigenvalues --- 0.35818 0.35968 0.36072 0.36318 0.36524 Eigenvalues --- 0.38657 0.39868 0.40474 0.42351 0.42724 Eigenvalues --- 0.43270 0.43663 0.45941 0.46125 0.46329 Eigenvalues --- 0.46882 0.47139 0.47365 0.47604 0.47889 Eigenvalues --- 0.48436 0.48903 0.49791 0.51352 0.51983 Eigenvalues --- 0.52596 0.53074 0.54041 0.55676 0.59911 Eigenvalues --- 0.63954 0.67166 1.30702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.61058370D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20131 0.79869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 0.00000 -0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 -0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 -0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 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2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 -0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 0.00000 2.11179 A5 2.26132 -0.00000 -0.00000 0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 -0.00000 0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 -0.00000 0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 -0.00000 0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.717364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977009 7.926767 6.671598 2 9 0 -1.995469 10.816294 2.821817 3 9 0 2.361786 9.384837 -0.060046 4 8 0 1.085298 8.420440 4.463555 5 7 0 1.126581 11.194113 5.091345 6 7 0 2.136242 10.915690 5.946913 7 7 0 2.712305 12.610438 4.572619 8 7 0 -0.491013 7.381823 6.489711 9 7 0 3.766935 4.254411 11.993167 10 6 0 3.059185 11.788205 5.596775 11 6 0 1.491622 12.203744 4.282786 12 6 0 -0.102516 10.427937 5.113347 13 6 0 -0.055455 9.191601 4.176692 14 6 0 -1.349966 8.337168 4.372015 15 6 0 -1.364799 7.114928 3.443281 16 6 0 -1.476351 7.878742 5.801885 17 6 0 -2.193030 7.230520 8.033385 18 6 0 -0.873613 7.014396 7.765434 19 6 0 2.984406 4.723154 11.280992 20 6 0 0.121738 6.432064 8.682926 21 6 0 -0.114312 6.373266 10.060593 22 6 0 0.817879 5.811687 10.914939 23 6 0 2.013769 5.303425 10.398943 24 6 0 2.264817 5.364313 9.025748 25 6 0 1.323504 5.925062 8.179362 26 6 0 0.066498 9.650689 2.727066 27 6 0 1.175794 9.299307 1.962190 28 6 0 1.278325 9.739981 0.654534 29 6 0 0.313163 10.529154 0.055916 30 6 0 -0.798743 10.887122 0.807612 31 6 0 -0.898471 10.445636 2.113513 32 1 0 4.014105 11.838665 6.100852 33 1 0 0.844458 12.606683 3.517240 34 1 0 0.922081 7.982242 5.321107 35 1 0 -2.207823 8.970844 4.138289 36 1 0 -2.743221 7.005209 8.934116 37 1 0 -1.027535 6.784352 10.475249 38 1 0 0.628420 5.772106 11.981176 39 1 0 3.192602 4.970535 8.627369 40 1 0 1.512938 5.967251 7.114072 41 1 0 1.952791 8.684023 2.394456 42 1 0 0.432515 10.852796 -0.970795 43 1 0 -1.588971 11.502875 0.395268 44 1 0 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6.329080 9.533680 4.990695 5.948570 18 C 2.540310 6.336587 8.793460 4.088606 5.349913 19 C 8.188291 11.553491 12.277543 7.984609 9.145302 20 C 3.985199 7.619490 9.496117 4.762896 6.048659 21 C 4.700393 8.699376 10.845643 6.079213 7.033763 22 C 6.072947 9.922684 11.644799 6.964012 7.935998 23 C 6.758912 10.192083 11.232519 6.768063 7.978591 24 C 6.291656 9.293164 9.936079 5.616474 7.124723 25 C 4.977408 7.977658 8.996439 4.482285 6.110445 26 C 5.272018 2.370511 3.620362 2.359419 3.015915 27 C 6.427143 3.618994 2.345918 2.652814 3.658459 28 C 7.589511 4.071031 1.345600 4.035726 4.671490 29 C 7.833576 3.614200 2.349418 4.946731 5.143866 30 C 6.920613 2.343969 3.605362 4.795836 4.706536 31 C 5.607242 1.357382 4.059424 3.682316 3.678115 32 H 8.031461 6.921870 6.834332 4.789876 3.126075 33 H 6.815805 3.428454 5.047727 4.298621 2.133718 34 H 4.126719 4.773929 5.744287 0.976756 3.226567 35 H 2.845944 2.276814 6.219223 3.354606 4.119404 36 H 2.454163 7.241803 10.612195 6.053623 6.876713 37 H 4.424175 8.704509 11.368486 6.578854 7.285097 38 H 6.770029 10.780653 12.690446 7.983548 8.781577 39 H 7.115367 9.736191 9.779954 5.803441 7.450157 40 H 4.918852 7.365161 7.991771 3.636792 5.617899 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865250 4.503370 2.589682 5.989543 6.111281 43 H 7.355781 2.554364 4.505760 5.762298 5.433479 44 H 4.185650 2.295044 6.138837 3.358725 2.074192 45 H 3.534340 3.822507 6.767260 2.725055 2.042799 46 H 4.195656 4.643419 5.469957 2.619016 5.176613 47 H 3.435506 4.390283 6.570782 3.937691 5.960501 48 H 4.593122 3.474834 4.882229 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436814 6.424555 0.000000 9 N 9.142702 11.224971 7.628818 0.000000 10 C 1.317460 1.358414 5.728651 9.908219 0.000000 11 C 2.200894 1.318890 5.661474 11.305704 2.087221 12 C 2.438190 3.602626 3.365133 10.020828 3.475684 13 C 3.302983 4.416526 2.969017 10.004189 4.296506 14 C 4.613320 5.899418 2.476918 10.046569 5.731518 15 C 5.742060 6.935331 3.180483 10.373900 6.785918 16 C 4.721749 6.437771 1.300355 8.885933 5.991415 17 C 6.056108 8.061187 2.302756 7.749728 7.368536 18 C 5.252270 7.373504 1.381613 6.857546 6.554329 19 C 8.217012 10.357874 6.488715 1.157267 9.068123 20 C 5.625557 7.859896 2.467325 5.383989 6.844060 21 C 6.528475 8.775531 3.729650 4.825812 7.701839 22 C 7.243633 9.488777 4.874543 3.504942 8.308134 23 C 7.164712 9.371577 5.086823 2.591442 8.136712 24 C 6.349295 8.516862 4.253990 3.506254 7.324975 25 C 5.527273 7.722152 2.875682 4.827685 6.637679 26 C 4.031312 4.377953 4.429003 11.343442 4.664801 27 C 4.406038 4.487627 5.191671 11.523259 4.790823 28 C 5.488860 5.064308 6.537642 12.839364 5.638477 29 C 6.178743 5.521615 7.207366 13.921168 6.310860 30 C 5.918392 5.428863 6.683418 13.782414 6.215435 31 C 4.911759 4.875579 5.357619 12.558059 5.440463 32 H 2.098082 2.150770 6.349074 9.607361 1.080977 33 H 3.229779 2.145388 6.157778 12.253272 3.146329 34 H 3.235883 5.018500 1.929501 8.155140 4.373621 35 H 5.091605 6.135385 3.316867 10.938079 6.148664 36 H 6.929964 8.955670 3.345055 7.701092 8.226956 37 H 6.898063 9.097842 4.065629 5.629532 8.095637 38 H 8.071079 10.295246 5.830995 3.486234 9.102892 39 H 6.606483 8.662552 4.894171 3.488738 7.462099 40 H 5.122287 7.213142 2.531138 5.640913 6.211005 41 H 4.199278 4.553899 4.943583 10.726035 4.595095 42 H 7.124697 6.246294 8.280079 14.923852 7.134939 43 H 6.711390 6.097372 7.438469 14.687996 6.981579 44 H 3.264293 3.957653 4.076518 10.949337 4.120785 45 H 2.522149 4.181758 2.755634 9.193613 3.747491 46 H 5.637462 6.960726 3.005683 9.656610 6.664930 47 H 6.639163 7.924167 3.473307 10.550680 7.744964 48 H 6.092316 6.951998 4.187289 11.338669 6.995594 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895757 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976559 2.526618 1.506870 2.481707 17 C 7.237169 4.808362 4.825883 3.916767 4.665661 18 C 6.682253 4.390947 4.276525 3.673136 4.351135 19 C 10.351933 8.950612 8.926301 8.920865 9.277169 20 C 7.385804 5.362758 5.287020 4.937538 5.489078 21 C 8.364004 6.396541 6.524322 6.143589 6.775146 22 C 9.235680 7.470967 7.588841 7.340808 7.892287 23 C 9.235498 7.660078 7.623385 7.539375 7.942134 24 C 8.358908 6.822861 6.598874 6.600133 6.884962 25 C 7.391442 5.631151 5.347258 5.240381 5.574336 26 C 3.311998 2.515356 1.525467 2.537235 2.998609 27 C 3.731041 3.582970 2.536060 3.621109 3.663298 28 C 4.390881 4.718159 3.805955 4.763976 4.653398 29 C 4.696748 5.075495 4.348072 5.118546 5.093794 30 C 4.365329 4.385766 3.844213 4.417135 4.636444 31 C 3.675491 3.103685 2.557340 3.122549 3.616539 32 H 3.130745 4.462273 5.222131 6.634953 7.636031 33 H 1.080389 2.862037 3.592701 4.875950 5.919937 34 H 4.384469 2.659772 1.930754 2.487759 3.083550 35 H 4.915121 2.739740 2.163999 1.091829 2.153636 36 H 8.160486 5.769459 5.885361 4.952579 5.662275 37 H 8.605961 6.548386 6.812606 6.305923 7.047809 38 H 10.068580 8.329351 8.548134 8.269999 8.869710 39 H 8.607441 7.279381 6.940879 7.076523 7.227939 40 H 6.849123 5.148816 4.635137 4.618615 4.803461 41 H 4.020809 3.828562 2.732591 3.865132 3.816869 42 H 5.526923 6.122381 5.430866 6.168568 6.056901 43 H 5.009398 5.062146 4.689651 5.088550 5.347402 44 H 2.724522 1.089772 2.184636 2.815755 4.227362 45 H 3.298827 1.089333 2.176866 2.736184 4.181810 46 H 6.072198 4.220915 2.782429 2.168840 1.091215 47 H 6.848091 4.711702 3.512104 2.171720 1.091911 48 H 5.883364 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402500 3.771874 2.452088 2.418959 23 C 6.320296 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254575 5.763592 10.293902 6.770144 27 C 4.878026 7.244879 6.564947 10.538136 7.382439 28 C 6.127616 8.532007 7.913568 11.874379 8.759856 29 C 6.575957 8.988994 8.555620 12.916946 9.552387 30 C 5.869606 8.217456 7.963347 12.727859 9.094800 31 C 4.530671 6.859864 6.611976 11.483300 7.765743 32 H 6.776096 7.968576 7.066412 8.861412 7.144855 33 H 5.741009 7.650165 7.229979 11.269660 8.082855 34 H 2.448333 4.198268 3.183705 7.098948 3.787535 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820732 2.742288 2.723915 4.581859 2.158092 38 H 6.859418 5.066813 4.644552 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590884 2.147741 41 H 4.900823 7.148288 6.294729 9.783824 6.925959 42 H 7.639238 10.054334 9.631250 13.935240 10.622324 43 H 6.509880 8.772613 8.658956 13.615409 9.865339 44 H 3.390308 5.162768 5.012907 9.863235 6.125610 45 H 2.567131 3.953402 3.546069 8.109814 4.479589 46 H 2.769494 4.793365 4.199236 8.596849 5.102570 47 H 2.685397 4.465278 4.391481 9.444808 5.586433 48 H 3.436861 5.699101 5.407454 10.257625 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034601 9.074347 9.030407 7.929629 6.722193 27 C 8.706907 9.614745 9.372731 8.158677 7.075350 28 C 10.087030 10.996337 10.732074 9.497203 8.436746 29 C 10.841943 11.850216 11.712323 10.532921 9.391956 30 C 10.317995 11.425041 11.449084 10.364583 9.136119 31 C 8.964106 10.093782 10.177024 9.143589 7.884623 32 H 7.911635 8.349596 8.073679 7.316574 6.821307 33 H 9.087915 10.044831 10.102609 9.209398 8.161429 34 H 5.111325 6.001094 5.843994 4.730841 3.544397 35 H 6.797344 8.065862 8.394497 7.543131 6.170683 36 H 2.929072 4.246126 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269351 9.062944 8.689301 7.422389 6.439953 42 H 11.918755 12.916344 12.750169 11.550395 10.430809 43 H 11.041106 12.200247 12.307982 11.270262 10.009327 44 H 7.080211 8.232715 8.543701 7.774590 6.545572 45 H 5.411008 6.505206 6.800858 6.088263 4.905790 46 H 6.455755 7.444900 7.324881 6.171358 4.940078 47 H 6.781056 7.939141 8.094374 7.132307 5.818806 48 H 7.837395 8.942183 8.944717 7.837473 6.554480 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635003 5.624310 6.446033 7.207845 7.217155 33 H 3.157134 3.669700 4.074470 4.071752 3.605424 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044747 4.092803 36 H 7.308937 8.320416 9.602255 10.029064 9.213594 37 H 8.333495 9.146138 10.511859 11.152736 10.504679 38 H 10.049761 10.635829 12.019119 12.842925 12.371286 39 H 8.154136 8.199414 9.485683 10.614105 10.587041 40 H 5.908107 6.144767 7.484262 8.489287 8.325890 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915471 4.970129 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649496 4.729396 5.435579 5.219404 47 H 4.008631 4.724915 5.635379 5.959181 5.407617 48 H 2.672430 3.194765 3.928536 4.238827 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478641 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004060 4.964415 0.000000 35 H 2.826505 7.126600 4.787635 3.488938 0.000000 36 H 7.858770 8.777877 8.578491 5.238594 5.210598 37 H 9.129090 8.372548 9.263789 5.639249 6.806680 38 H 11.024701 9.101879 10.881008 7.023351 8.932361 39 H 9.441606 7.364059 9.483562 5.015677 8.082011 40 H 7.132770 6.461885 7.580642 2.761164 5.632132 41 H 3.363317 5.285655 4.228038 3.181217 4.520390 42 H 3.383823 7.987985 4.836142 6.933093 6.051104 43 H 2.132349 8.003805 4.109341 6.554703 4.561180 44 H 2.796547 5.157871 2.684942 3.642912 2.565389 45 H 4.097462 4.597672 3.787438 2.557346 3.027413 46 H 4.243296 7.408117 6.250040 2.659232 3.059987 47 H 4.430733 8.591760 6.841201 3.889456 2.515438 48 H 3.071872 7.889225 5.747739 3.759636 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708829 2.456551 0.000000 39 H 6.282355 4.951177 4.297159 0.000000 40 H 4.743923 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819881 10.106355 7.360457 5.463432 42 H 11.090378 12.235028 13.914213 11.590678 9.507941 43 H 9.719734 11.143863 13.114564 11.545666 9.241607 44 H 6.058452 7.090658 9.037115 8.289163 6.108430 45 H 4.861893 5.513435 7.321452 6.658327 4.598231 46 H 5.801128 6.886457 8.469187 6.398317 4.060822 47 H 5.352428 6.962334 8.867703 7.551736 5.161265 48 H 6.692325 8.111156 9.929695 8.105116 5.719173 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969109 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490887 6.389658 6.052984 4.763500 4.409062 47 H 4.893820 6.872697 5.986168 4.913117 4.827654 48 H 3.557319 5.134215 4.548548 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751880104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1029. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1331 709. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 0.000000305 -0.000000006 2 9 0.000000295 0.000000839 0.000000467 3 9 -0.000000040 0.000000567 0.000000062 4 8 -0.000000062 0.000000049 -0.000000038 5 7 0.000000460 -0.000000037 0.000000396 6 7 0.000000339 -0.000000289 0.000000388 7 7 0.000000685 -0.000000231 0.000000481 8 7 -0.000000158 0.000000046 -0.000000099 9 7 -0.000000509 -0.000001616 -0.000000853 10 6 0.000000553 -0.000000558 0.000000500 11 6 0.000000522 -0.000000074 0.000000601 12 6 0.000000305 0.000000135 0.000000341 13 6 0.000000069 0.000000298 0.000000118 14 6 -0.000000040 0.000000500 0.000000020 15 6 -0.000000308 0.000000612 -0.000000175 16 6 -0.000000041 0.000000223 -0.000000012 17 6 -0.000000087 -0.000000065 -0.000000160 18 6 -0.000000138 -0.000000193 -0.000000215 19 6 -0.000000320 -0.000001494 -0.000000613 20 6 -0.000000247 -0.000000495 -0.000000378 21 6 -0.000000210 -0.000000737 -0.000000397 22 6 -0.000000362 -0.000000992 -0.000000438 23 6 -0.000000399 -0.000001066 -0.000000635 24 6 -0.000000375 -0.000000852 -0.000000672 25 6 -0.000000374 -0.000000558 -0.000000442 26 6 0.000000097 0.000000498 0.000000200 27 6 -0.000000009 0.000000435 0.000000112 28 6 0.000000026 0.000000641 0.000000179 29 6 0.000000155 0.000000901 0.000000324 30 6 0.000000230 0.000000974 0.000000445 31 6 0.000000229 0.000000746 0.000000361 32 1 0.000000593 -0.000000710 0.000000428 33 1 0.000000637 0.000000222 0.000000657 34 1 -0.000000095 -0.000000076 -0.000000114 35 1 0.000000022 0.000000645 0.000000160 36 1 -0.000000153 -0.000000081 -0.000000153 37 1 -0.000000137 -0.000000658 -0.000000238 38 1 -0.000000245 -0.000001179 -0.000000460 39 1 -0.000000445 -0.000000958 -0.000000672 40 1 -0.000000342 -0.000000437 -0.000000442 41 1 -0.000000084 0.000000235 -0.000000036 42 1 0.000000167 0.000001052 0.000000382 43 1 0.000000326 0.000001170 0.000000563 44 1 0.000000403 0.000000312 0.000000477 45 1 0.000000291 -0.000000014 0.000000264 46 1 -0.000000401 0.000000444 -0.000000308 47 1 -0.000000402 0.000000730 -0.000000245 48 1 -0.000000289 0.000000796 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001616 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000095 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 36 77 DE= 1.68D-11 DEPred=-3.72D-11 R=-4.53D-01 Trust test=-4.53D-01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00294 0.00406 0.00517 0.00754 Eigenvalues --- 0.00873 0.01004 0.01256 0.01514 0.01651 Eigenvalues --- 0.01811 0.01887 0.02049 0.02112 0.02124 Eigenvalues --- 0.02175 0.02186 0.02213 0.02221 0.02230 Eigenvalues --- 0.02238 0.02244 0.02259 0.02264 0.02273 Eigenvalues --- 0.02291 0.02299 0.02320 0.02335 0.02448 Eigenvalues --- 0.02469 0.02524 0.02734 0.03288 0.04424 Eigenvalues --- 0.04833 0.05055 0.05159 0.05387 0.05534 Eigenvalues --- 0.05608 0.05986 0.06688 0.06962 0.07347 Eigenvalues --- 0.07888 0.08494 0.08634 0.09580 0.12612 Eigenvalues --- 0.15188 0.15649 0.15717 0.15937 0.15976 Eigenvalues --- 0.15986 0.15999 0.16001 0.16004 0.16012 Eigenvalues --- 0.16032 0.16043 0.16234 0.17325 0.17555 Eigenvalues --- 0.19067 0.19229 0.20725 0.22031 0.22130 Eigenvalues --- 0.22640 0.22975 0.23018 0.23336 0.23683 Eigenvalues --- 0.23968 0.24155 0.24606 0.24856 0.24940 Eigenvalues --- 0.25003 0.25177 0.25768 0.25987 0.26914 Eigenvalues --- 0.27772 0.29121 0.29561 0.30345 0.30753 Eigenvalues --- 0.32896 0.33588 0.34132 0.34544 0.34688 Eigenvalues --- 0.34741 0.34939 0.35015 0.35199 0.35492 Eigenvalues --- 0.35536 0.35568 0.35598 0.35606 0.35679 Eigenvalues --- 0.35819 0.35975 0.36069 0.36346 0.36530 Eigenvalues --- 0.38701 0.39873 0.40450 0.42370 0.42738 Eigenvalues --- 0.43360 0.43713 0.46006 0.46134 0.46284 Eigenvalues --- 0.46862 0.47183 0.47383 0.47604 0.47932 Eigenvalues --- 0.48490 0.49056 0.49843 0.51414 0.52047 Eigenvalues --- 0.52576 0.53070 0.53992 0.55719 0.59928 Eigenvalues --- 0.64052 0.67253 1.30571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.20098756D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57894 0.42106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 -0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 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0.00000 -0.00030 D98 -3.13435 -0.00000 0.00000 -0.00000 0.00000 -3.13435 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.12619 -0.00000 -0.00000 0.00000 0.00000 -3.12619 D102 0.01442 -0.00000 -0.00000 0.00000 0.00000 0.01442 D103 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D104 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 -0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 0.00000 -0.00000 0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 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 0.000014 0.000004 NO Predicted change in Energy=-2.538923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977015 7.926752 6.671593 2 9 0 -1.995466 10.816302 2.821823 3 9 0 2.361778 9.384833 -0.060050 4 8 0 1.085295 8.420433 4.463551 5 7 0 1.126589 11.194106 5.091344 6 7 0 2.136252 10.915678 5.946908 7 7 0 2.712316 12.610426 4.572614 8 7 0 -0.491015 7.381825 6.489712 9 7 0 3.766941 4.254435 11.993175 10 6 0 3.059197 11.788189 5.596767 11 6 0 1.491630 12.203737 4.282786 12 6 0 -0.102510 10.427933 5.113350 13 6 0 -0.055456 9.191599 4.176692 14 6 0 -1.349969 8.337170 4.372015 15 6 0 -1.364808 7.114932 3.443278 16 6 0 -1.476354 7.878740 5.801884 17 6 0 -2.193035 7.230505 8.033380 18 6 0 -0.873616 7.014391 7.765432 19 6 0 2.984410 4.723173 11.280998 20 6 0 0.121736 6.432064 8.682926 21 6 0 -0.114323 6.373249 10.060591 22 6 0 0.817869 5.811677 10.914939 23 6 0 2.013771 5.303437 10.398947 24 6 0 2.264828 5.364341 9.025754 25 6 0 1.323513 5.925083 8.179366 26 6 0 0.066497 9.650689 2.727067 27 6 0 1.175790 9.299304 1.962188 28 6 0 1.278320 9.739981 0.654532 29 6 0 0.313161 10.529159 0.055918 30 6 0 -0.798742 10.887130 0.807617 31 6 0 -0.898470 10.445641 2.113517 32 1 0 4.014119 11.838645 6.100840 33 1 0 0.844465 12.606679 3.517243 34 1 0 0.922079 7.982237 5.321104 35 1 0 -2.207824 8.970849 4.138293 36 1 0 -2.743228 7.005188 8.934108 37 1 0 -1.027556 6.784318 10.475244 38 1 0 0.628403 5.772084 11.981174 39 1 0 3.192622 4.970581 8.627379 40 1 0 1.512955 5.967285 7.114079 41 1 0 1.952785 8.684015 2.394452 42 1 0 0.432512 10.852802 -0.970792 43 1 0 -1.588969 11.502887 0.395275 44 1 0 -0.928843 11.082239 4.836475 45 1 0 -0.243740 10.104464 6.143917 46 1 0 -0.480498 6.499502 3.616461 47 1 0 -2.253840 6.508286 3.627321 48 1 0 -1.373918 7.424035 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912603 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649896 4.233975 4.798171 0.000000 5 N 5.478353 3.878232 5.597859 2.844133 0.000000 6 N 5.966938 5.181421 6.203055 3.087248 1.352380 7 N 7.662311 5.333607 5.655874 4.496124 2.188510 8 N 2.551514 5.245228 7.419559 2.769258 4.370991 9 N 9.342703 12.664009 13.174814 9.013435 10.137345 10 C 7.245813 5.847606 6.185637 4.064757 2.084073 11 C 6.630821 4.027310 5.250105 3.809353 1.344015 12 C 4.116650 2.997533 5.824504 2.421399 1.448513 13 C 4.044734 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994304 5.875191 2.438406 3.848747 15 C 3.698686 3.805795 5.595820 2.957751 5.055971 16 C 1.735131 4.216576 7.166718 2.940512 4.274556 17 C 1.718676 6.329083 9.533680 4.990697 5.948581 18 C 2.540310 6.336588 8.793460 4.088607 5.349914 19 C 8.188292 11.553485 12.277545 7.984607 9.145288 20 C 3.985199 7.619489 9.496118 4.762896 6.048655 21 C 4.700392 8.699378 10.845649 6.079219 7.033771 22 C 6.072946 9.922684 11.644805 6.964017 7.936001 23 C 6.758912 10.192079 11.232521 6.768062 7.978579 24 C 6.291657 9.293156 9.936076 5.616467 7.124699 25 C 4.977409 7.977651 8.996435 4.482276 6.110422 26 C 5.272021 2.370511 3.620362 2.359418 3.015914 27 C 6.427144 3.618994 2.345918 2.652814 3.658458 28 C 7.589512 4.071031 1.345600 4.035726 4.671488 29 C 7.833577 3.614200 2.349418 4.946731 5.143864 30 C 6.920616 2.343969 3.605362 4.795836 4.706534 31 C 5.607246 1.357382 4.059424 3.682316 3.678113 32 H 8.031477 6.921867 6.834325 4.789875 3.126075 33 H 6.815816 3.428449 5.047729 4.298622 2.133718 34 H 4.126722 4.773929 5.744287 0.976756 3.226564 35 H 2.845945 2.276815 6.219223 3.354606 4.119404 36 H 2.454162 7.241807 10.612195 6.053626 6.876725 37 H 4.424173 8.704516 11.368495 6.578865 7.285118 38 H 6.770028 10.780656 12.690454 7.983556 8.781587 39 H 7.115369 9.736180 9.779946 5.803428 7.450121 40 H 4.918855 7.365150 7.991762 3.636774 5.617864 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865252 4.503370 2.589682 5.989543 6.111279 43 H 7.355785 2.554364 4.505760 5.762298 5.433476 44 H 4.185662 2.295044 6.138838 3.358725 2.074192 45 H 3.534355 3.822507 6.767259 2.725055 2.042799 46 H 4.195648 4.643419 5.469955 2.619016 5.176613 47 H 3.435494 4.390283 6.570781 3.937691 5.960501 48 H 4.593115 3.474833 4.882228 3.363346 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436810 6.424552 0.000000 9 N 9.142683 11.224952 7.628818 0.000000 10 C 1.317460 1.358414 5.728648 9.908198 0.000000 11 C 2.200894 1.318890 5.661470 11.305687 2.087221 12 C 2.438190 3.602626 3.365128 10.020815 3.475684 13 C 3.302982 4.416525 2.969016 10.004185 4.296505 14 C 4.613320 5.899417 2.476919 10.046570 5.731518 15 C 5.742060 6.935329 3.180488 10.373911 6.785917 16 C 4.721753 6.437773 1.300355 8.885933 5.991418 17 C 6.056120 8.061198 2.302755 7.749728 7.368549 18 C 5.252273 7.373507 1.381613 6.857546 6.554333 19 C 8.216995 10.357857 6.488715 1.157267 9.068105 20 C 5.625554 7.859893 2.467326 5.383989 6.844058 21 C 6.528486 8.775543 3.729652 4.825812 7.701852 22 C 7.243638 9.488783 4.874544 3.504942 8.308141 23 C 7.164698 9.371564 5.086823 2.591442 8.136698 24 C 6.349265 8.516834 4.253989 3.506255 7.324944 25 C 5.527246 7.722127 2.875681 4.827685 6.637652 26 C 4.031310 4.377950 4.429002 11.343439 4.664798 27 C 4.406035 4.487624 5.191670 11.523258 4.790819 28 C 5.488857 5.064303 6.537642 12.839364 5.638472 29 C 6.178739 5.521609 7.207365 13.921167 6.310855 30 C 5.918388 5.428857 6.683417 13.782410 6.215430 31 C 4.911757 4.875575 5.357618 12.558055 5.440459 32 H 2.098082 2.150770 6.349071 9.607339 1.080977 33 H 3.229779 2.145388 6.157774 12.253256 3.146329 34 H 3.235880 5.018498 1.929501 8.155138 4.373618 35 H 5.091605 6.135384 3.316867 10.938078 6.148663 36 H 6.929980 8.955684 3.345055 7.701093 8.226972 37 H 6.898090 9.097869 4.065631 5.629531 8.095666 38 H 8.071093 10.295260 5.830996 3.486234 9.102908 39 H 6.606438 8.662508 4.894170 3.488738 7.462051 40 H 5.122244 7.213102 2.531136 5.640912 6.210961 41 H 4.199276 4.553897 4.943583 10.726036 4.595092 42 H 7.124693 6.246287 8.280079 14.923851 7.134932 43 H 6.711387 6.097365 7.438468 14.687992 6.981573 44 H 3.264293 3.957653 4.076512 10.949322 4.120785 45 H 2.522150 4.181758 2.755628 9.193597 3.747491 46 H 5.637461 6.960725 3.005690 9.656625 6.664928 47 H 6.639163 7.924166 3.473313 10.550694 7.744963 48 H 6.092315 6.951996 4.187293 11.338681 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387876 1.551793 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895756 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976561 2.526618 1.506870 2.481707 17 C 7.237178 4.808369 4.825886 3.916766 4.665657 18 C 6.682255 4.390947 4.276526 3.673137 4.351137 19 C 10.351918 8.950600 8.926297 8.920866 9.277180 20 C 7.385800 5.362753 5.287019 4.937539 5.489083 21 C 8.364013 6.396546 6.524326 6.143590 6.775149 22 C 9.235683 7.470968 7.588843 7.340810 7.892292 23 C 9.235486 7.660068 7.623382 7.539376 7.942144 24 C 8.358883 6.822842 6.598866 6.600133 6.884974 25 C 7.391420 5.631133 5.347250 5.240381 5.574347 26 C 3.311996 2.515356 1.525467 2.537235 2.998608 27 C 3.731040 3.582970 2.536060 3.621109 3.663297 28 C 4.390879 4.718159 3.805955 4.763975 4.653397 29 C 4.696745 5.075495 4.348072 5.118546 5.093793 30 C 4.365325 4.385766 3.844213 4.417135 4.636444 31 C 3.675487 3.103685 2.557340 3.122549 3.616539 32 H 3.130745 4.462273 5.222129 6.634953 7.636030 33 H 1.080389 2.862036 3.592701 4.875949 5.919936 34 H 4.384468 2.659770 1.930754 2.487760 3.083553 35 H 4.915120 2.739740 2.163999 1.091829 2.153636 36 H 8.160498 5.769469 5.885365 4.952579 5.662270 37 H 8.605983 6.548400 6.812616 6.305926 7.047808 38 H 10.068590 8.329356 8.548139 8.270001 8.869713 39 H 8.607405 7.279354 6.940866 7.076523 7.227954 40 H 6.849088 5.148789 4.635122 4.618615 4.803477 41 H 4.020809 3.828563 2.732591 3.865131 3.816867 42 H 5.526919 6.122381 5.430866 6.168568 6.056900 43 H 5.009393 5.062145 4.689651 5.088550 5.347402 44 H 2.724522 1.089772 2.184637 2.815754 4.227362 45 H 3.298828 1.089333 2.176866 2.736185 4.181811 46 H 6.072197 4.220915 2.782428 2.168840 1.091215 47 H 6.848090 4.711702 3.512103 2.171720 1.091911 48 H 5.883363 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501068 3.716758 1.398980 22 C 5.973235 4.402500 3.771874 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160343 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254577 5.763593 10.293899 6.770144 27 C 4.878026 7.244880 6.564948 10.538136 7.382439 28 C 6.127616 8.532008 7.913568 11.874379 8.759857 29 C 6.575958 8.988995 8.555621 12.916945 9.552387 30 C 5.869606 8.217458 7.963348 12.727856 9.094800 31 C 4.530672 6.859867 6.611977 11.483297 7.765742 32 H 6.776099 7.968590 7.066417 8.861392 7.144853 33 H 5.741010 7.650173 7.229979 11.269646 8.082851 34 H 2.448334 4.198271 3.183706 7.098946 3.787536 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932504 37 H 4.820733 2.742285 2.723915 4.581859 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783052 4.021841 2.686338 4.590883 2.147741 41 H 4.900822 7.148288 6.294729 9.783825 6.925960 42 H 7.639238 10.054335 9.631250 13.935239 10.622324 43 H 6.509881 8.772615 8.658957 13.615406 9.865338 44 H 3.390309 5.162775 5.012906 9.863222 6.125604 45 H 2.567133 3.953412 3.546069 8.109800 4.479583 46 H 2.769494 4.793362 4.199240 8.596863 5.102577 47 H 2.685396 4.465272 4.391483 9.444821 5.586439 48 H 3.436861 5.699097 5.407456 10.257635 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034605 9.074350 9.030405 7.929622 6.722187 27 C 8.706913 9.614749 9.372730 8.158671 7.075344 28 C 10.087035 10.996341 10.732074 9.497198 8.436741 29 C 10.841947 11.850220 11.712323 10.532916 9.391951 30 C 10.317998 11.425044 11.449082 10.364577 9.136113 31 C 8.964109 10.093784 10.177021 9.143582 7.884616 32 H 7.911650 8.349605 8.073664 7.316540 6.821278 33 H 9.087922 10.044833 10.102597 9.209375 8.161409 34 H 5.111331 6.001098 5.843992 4.730834 3.544389 35 H 6.797344 8.065862 8.394496 7.543129 6.170681 36 H 2.929070 4.246124 5.260299 5.270807 4.274886 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269357 9.062950 8.689302 7.422384 6.439947 42 H 11.918760 12.916348 12.750169 11.550391 10.430805 43 H 11.041109 12.200249 12.307980 11.270256 10.009321 44 H 7.080213 8.232713 8.543689 7.774571 6.545555 45 H 5.411012 6.505205 6.800846 6.088240 4.905768 46 H 6.455760 7.444907 7.324893 6.171374 4.940093 47 H 6.781057 7.939145 8.094385 7.132324 5.818822 48 H 7.837397 8.942188 8.944726 7.837485 6.554490 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634999 5.624305 6.446026 7.207838 7.217149 33 H 3.157133 3.669701 4.074470 4.071750 3.605421 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092804 36 H 7.308939 8.320417 9.602256 10.029065 9.213597 37 H 8.333504 9.146148 10.511869 11.152745 10.504687 38 H 10.049767 10.635836 12.019127 12.842931 12.371290 39 H 8.154125 8.199405 9.485674 10.614096 10.587031 40 H 5.908094 6.144755 7.484252 8.489278 8.325880 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983700 4.915472 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319670 3.649494 4.729394 5.435577 5.219403 47 H 4.008630 4.724914 5.635377 5.959181 5.407617 48 H 2.672429 3.194763 3.928535 4.238826 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478637 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435242 5.004057 4.964414 0.000000 35 H 2.826506 7.126599 4.787633 3.488938 0.000000 36 H 7.858773 8.777895 8.578500 5.238597 5.210598 37 H 9.129098 8.372581 9.263807 5.639259 6.806681 38 H 11.024706 9.101899 10.881016 7.023358 8.932361 39 H 9.441595 7.364004 9.483530 5.015665 8.082009 40 H 7.132760 6.461838 7.580611 2.761145 5.632131 41 H 3.363317 5.285651 4.228040 3.181217 4.520389 42 H 3.383823 7.987977 4.836140 6.933093 6.051105 43 H 2.132349 8.003799 4.109336 6.554703 4.561181 44 H 2.796547 5.157872 2.684941 3.642910 2.565388 45 H 4.097462 4.597673 3.787438 2.557343 3.027414 46 H 4.243295 7.408115 6.250039 2.659236 3.059987 47 H 4.430733 8.591759 6.841200 3.889459 2.515438 48 H 3.071871 7.889222 5.747737 3.759640 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316768 0.000000 38 H 4.708826 2.456551 0.000000 39 H 6.282358 4.951177 4.297158 0.000000 40 H 4.743927 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819891 10.106363 7.360447 5.463420 42 H 11.090379 12.235036 13.914219 11.590670 9.507932 43 H 9.719736 11.143870 13.114568 11.545656 9.241598 44 H 6.058460 7.090669 9.037118 8.289137 6.108405 45 H 4.861905 5.513450 7.321457 6.658298 4.598200 46 H 5.801123 6.886457 8.469192 6.398337 4.060842 47 H 5.352420 6.962328 8.867704 7.551759 5.161288 48 H 6.692321 8.111156 9.929699 8.105131 5.719187 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969110 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490884 6.389656 6.052983 4.763499 4.409063 47 H 4.893818 6.872696 5.986168 4.913117 4.827655 48 H 3.557318 5.134214 4.548548 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753548956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 4.53D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2362 79. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000024 0.000000385 0.000000039 2 9 0.000000292 0.000000806 0.000000458 3 9 -0.000000037 0.000000592 0.000000077 4 8 -0.000000027 0.000000024 -0.000000022 5 7 0.000000341 -0.000000049 0.000000452 6 7 0.000000430 -0.000000360 0.000000292 7 7 0.000000646 -0.000000190 0.000000696 8 7 -0.000000155 -0.000000081 -0.000000225 9 7 -0.000000470 -0.000001696 -0.000000814 10 6 0.000000561 -0.000000465 0.000000443 11 6 0.000000656 -0.000000119 0.000000518 12 6 0.000000317 0.000000111 0.000000322 13 6 0.000000061 0.000000306 0.000000115 14 6 -0.000000078 0.000000424 0.000000034 15 6 -0.000000304 0.000000627 -0.000000180 16 6 -0.000000096 0.000000226 -0.000000015 17 6 -0.000000169 0.000000044 -0.000000107 18 6 -0.000000186 -0.000000157 -0.000000251 19 6 -0.000000543 -0.000001322 -0.000000821 20 6 -0.000000225 -0.000000499 -0.000000326 21 6 -0.000000178 -0.000000643 -0.000000293 22 6 -0.000000161 -0.000000982 -0.000000495 23 6 -0.000000349 -0.000001127 -0.000000556 24 6 -0.000000438 -0.000000969 -0.000000517 25 6 -0.000000305 -0.000000676 -0.000000479 26 6 0.000000080 0.000000502 0.000000195 27 6 0.000000033 0.000000453 0.000000091 28 6 0.000000029 0.000000645 0.000000188 29 6 0.000000150 0.000000901 0.000000322 30 6 0.000000235 0.000000946 0.000000415 31 6 0.000000192 0.000000767 0.000000384 32 1 0.000000560 -0.000000699 0.000000435 33 1 0.000000591 0.000000251 0.000000630 34 1 -0.000000091 -0.000000079 -0.000000099 35 1 0.000000024 0.000000646 0.000000156 36 1 -0.000000131 -0.000000058 -0.000000139 37 1 -0.000000103 -0.000000561 -0.000000239 38 1 -0.000000225 -0.000001091 -0.000000476 39 1 -0.000000519 -0.000001046 -0.000000701 40 1 -0.000000390 -0.000000506 -0.000000480 41 1 -0.000000074 0.000000257 -0.000000026 42 1 0.000000163 0.000001050 0.000000386 43 1 0.000000311 0.000001150 0.000000555 44 1 0.000000392 0.000000326 0.000000460 45 1 0.000000287 -0.000000028 0.000000280 46 1 -0.000000398 0.000000441 -0.000000308 47 1 -0.000000393 0.000000735 -0.000000248 48 1 -0.000000285 0.000000785 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001696 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000088 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 36 78 DE= -3.73D-11 DEPred=-2.54D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00266 0.00311 0.00371 0.00714 Eigenvalues --- 0.00869 0.00981 0.01275 0.01466 0.01650 Eigenvalues --- 0.01809 0.01886 0.02025 0.02109 0.02124 Eigenvalues --- 0.02175 0.02186 0.02214 0.02220 0.02229 Eigenvalues --- 0.02237 0.02244 0.02258 0.02264 0.02271 Eigenvalues --- 0.02287 0.02298 0.02310 0.02333 0.02448 Eigenvalues --- 0.02477 0.02523 0.02764 0.03285 0.04434 Eigenvalues --- 0.04820 0.04962 0.05168 0.05417 0.05524 Eigenvalues --- 0.05607 0.05987 0.06690 0.06883 0.07199 Eigenvalues --- 0.07347 0.08492 0.08557 0.09559 0.12585 Eigenvalues --- 0.15017 0.15676 0.15745 0.15942 0.15970 Eigenvalues --- 0.15985 0.15998 0.16001 0.16003 0.16012 Eigenvalues --- 0.16033 0.16069 0.16223 0.17298 0.17559 Eigenvalues --- 0.19136 0.19247 0.20791 0.22029 0.22157 Eigenvalues --- 0.22637 0.22905 0.23095 0.23318 0.23734 Eigenvalues --- 0.24015 0.24164 0.24591 0.24813 0.24942 Eigenvalues --- 0.25000 0.25167 0.25760 0.25935 0.26937 Eigenvalues --- 0.27787 0.29062 0.29542 0.30333 0.30768 Eigenvalues --- 0.32914 0.33568 0.34065 0.34549 0.34678 Eigenvalues --- 0.34733 0.34947 0.35026 0.35215 0.35487 Eigenvalues --- 0.35537 0.35568 0.35600 0.35606 0.35686 Eigenvalues --- 0.35811 0.35968 0.36076 0.36333 0.36519 Eigenvalues --- 0.38679 0.39991 0.40455 0.42342 0.42759 Eigenvalues --- 0.43328 0.43742 0.45939 0.46119 0.46365 Eigenvalues --- 0.46895 0.47189 0.47355 0.47613 0.47895 Eigenvalues --- 0.48447 0.48923 0.49897 0.51390 0.52100 Eigenvalues --- 0.52636 0.53085 0.54029 0.55698 0.59933 Eigenvalues --- 0.63954 0.67195 1.30768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.24929078D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47347 0.52653 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 0.00000 2.04164 R18 2.93246 0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 -0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 -0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 -0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 -0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 0.00000 1.78787 A8 1.96081 -0.00000 -0.00000 0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 0.00000 -0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 -0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 -0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 0.00000 0.00000 1.93294 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 -0.00000 0.00000 -0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 -0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 -0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 0.00000 0.00000 -0.00000 0.00000 2.14093 A41 2.15871 -0.00000 -0.00000 0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 -0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 0.00000 -0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 -0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 -0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 -0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 0.00000 0.00000 -0.00000 -0.00000 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0.00010 D115 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.272771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977013 7.926755 6.671596 2 9 0 -1.995472 10.816296 2.821815 3 9 0 2.361781 9.384832 -0.060048 4 8 0 1.085295 8.420443 4.463555 5 7 0 1.126584 11.194111 5.091348 6 7 0 2.136233 10.915691 5.946930 7 7 0 2.712325 12.610418 4.572622 8 7 0 -0.491013 7.381830 6.489713 9 7 0 3.766942 4.254420 11.993165 10 6 0 3.059187 11.788194 5.596792 11 6 0 1.491642 12.203728 4.282780 12 6 0 -0.102517 10.427942 5.113345 13 6 0 -0.055458 9.191605 4.176692 14 6 0 -1.349969 8.337173 4.372017 15 6 0 -1.364805 7.114934 3.443281 16 6 0 -1.476353 7.878744 5.801886 17 6 0 -2.193033 7.230509 8.033382 18 6 0 -0.873613 7.014396 7.765433 19 6 0 2.984411 4.723163 11.280990 20 6 0 0.121739 6.432066 8.682925 21 6 0 -0.114315 6.373257 10.060592 22 6 0 0.817877 5.811680 10.914937 23 6 0 2.013773 5.303431 10.398942 24 6 0 2.264826 5.364330 9.025748 25 6 0 1.323511 5.925077 8.179362 26 6 0 0.066495 9.650690 2.727066 27 6 0 1.175790 9.299306 1.962189 28 6 0 1.278321 9.739978 0.654532 29 6 0 0.313160 10.529151 0.055913 30 6 0 -0.798746 10.887121 0.807609 31 6 0 -0.898474 10.445636 2.113512 32 1 0 4.014101 11.838654 6.100880 33 1 0 0.844491 12.606662 3.517221 34 1 0 0.922078 7.982248 5.321109 35 1 0 -2.207826 8.970850 4.138293 36 1 0 -2.743224 7.005190 8.934111 37 1 0 -1.027544 6.784332 10.475247 38 1 0 0.628414 5.772090 11.981173 39 1 0 3.192616 4.970563 8.627370 40 1 0 1.512948 5.967274 7.114074 41 1 0 1.952787 8.684022 2.394456 42 1 0 0.432511 10.852790 -0.970798 43 1 0 -1.588974 11.502873 0.395265 44 1 0 -0.928846 11.082249 4.836461 45 1 0 -0.243756 10.104478 6.143912 46 1 0 -0.480494 6.499506 3.616465 47 1 0 -2.253835 6.508285 3.627326 48 1 0 -1.373917 7.424034 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912605 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649894 4.233975 4.798171 0.000000 5 N 5.478349 3.878241 5.597864 2.844127 0.000000 6 N 5.966923 5.181429 6.203079 3.087253 1.352380 7 N 7.662307 5.333624 5.655874 4.496110 2.188510 8 N 2.551514 5.245229 7.419556 2.769256 4.370988 9 N 9.342702 12.664016 13.174807 9.013435 10.137351 10 C 7.245800 5.847620 6.185658 4.064754 2.084073 11 C 6.630824 4.027326 5.250092 3.809336 1.344015 12 C 4.116650 2.997533 5.824503 2.421400 1.448513 13 C 4.044734 2.870360 4.881634 1.406520 2.498769 14 C 2.846714 2.994303 5.875191 2.438406 3.848746 15 C 3.698687 3.805791 5.595819 2.957753 5.055970 16 C 1.735131 4.216577 7.166718 2.940511 4.274553 17 C 1.718676 6.329087 9.533679 4.990695 5.948577 18 C 2.540310 6.336590 8.793458 4.088605 5.349911 19 C 8.188291 11.553491 12.277539 7.984607 9.145292 20 C 3.985199 7.619492 9.496114 4.762894 6.048654 21 C 4.700393 8.699382 10.845643 6.079215 7.033765 22 C 6.072947 9.922688 11.644799 6.964013 7.935998 23 C 6.758912 10.192084 11.232515 6.768061 7.978582 24 C 6.291656 9.293161 9.936071 5.616469 7.124707 25 C 4.977408 7.977655 8.996431 4.482278 6.110428 26 C 5.272022 2.370511 3.620362 2.359419 3.015919 27 C 6.427145 3.618994 2.345918 2.652814 3.658462 28 C 7.589513 4.071031 1.345600 4.035726 4.671494 29 C 7.833579 3.614200 2.349418 4.946731 5.143873 30 C 6.920618 2.343969 3.605362 4.795836 4.706543 31 C 5.607247 1.357382 4.059424 3.682316 3.678122 32 H 8.031460 6.921882 6.834357 4.789875 3.126075 33 H 6.815827 3.428467 5.047694 4.298600 2.133718 34 H 4.126719 4.773929 5.744287 0.976757 3.226559 35 H 2.845945 2.276814 6.219224 3.354606 4.119404 36 H 2.454163 7.241811 10.612194 6.053624 6.876722 37 H 4.424175 8.704518 11.368489 6.578858 7.285107 38 H 6.770029 10.780660 12.690447 7.983551 8.781582 39 H 7.115367 9.736186 9.779943 5.803432 7.450134 40 H 4.918853 7.365155 7.991760 3.636780 5.617875 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865253 4.503370 2.589682 5.989543 6.111288 43 H 7.355787 2.554364 4.505760 5.762298 5.433487 44 H 4.185672 2.295042 6.138831 3.358725 2.074192 45 H 3.534349 3.822502 6.767262 2.725059 2.042799 46 H 4.195649 4.643415 5.469952 2.619019 5.176611 47 H 3.435495 4.390280 6.570781 3.937692 5.960500 48 H 4.593115 3.474827 4.882229 3.363350 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436802 6.424542 0.000000 9 N 9.142685 11.224944 7.628818 0.000000 10 C 1.317460 1.358414 5.728636 9.908191 0.000000 11 C 2.200894 1.318890 5.661465 11.305686 2.087221 12 C 2.438189 3.602627 3.365133 10.020829 3.475684 13 C 3.302987 4.416522 2.969016 10.004188 4.296507 14 C 4.613319 5.899415 2.476918 10.046570 5.731516 15 C 5.742063 6.935326 3.180487 10.373904 6.785918 16 C 4.721744 6.437768 1.300355 8.885933 5.991409 17 C 6.056104 8.061192 2.302755 7.749728 7.368533 18 C 5.252260 7.373497 1.381613 6.857546 6.554317 19 C 8.216995 10.357848 6.488715 1.157267 9.068096 20 C 5.625544 7.859882 2.467325 5.383989 6.844042 21 C 6.528467 8.775527 3.729651 4.825812 7.701829 22 C 7.243623 9.488768 4.874543 3.504942 8.308120 23 C 7.164695 9.371554 5.086823 2.591442 8.136687 24 C 6.349272 8.516828 4.253989 3.506254 7.324942 25 C 5.527250 7.722121 2.875681 4.827685 6.637649 26 C 4.031324 4.377954 4.429002 11.343440 4.664811 27 C 4.406054 4.487623 5.191669 11.523256 4.790834 28 C 5.488879 5.064308 6.537640 12.839360 5.638493 29 C 6.178761 5.521623 7.207364 13.921165 6.310879 30 C 5.918407 5.428876 6.683417 13.782412 6.215453 31 C 4.911771 4.875589 5.357618 12.558058 5.440476 32 H 2.098082 2.150770 6.349057 9.607326 1.080977 33 H 3.229779 2.145388 6.157772 12.253256 3.146329 34 H 3.235879 5.018483 1.929498 8.155138 4.373610 35 H 5.091603 6.135387 3.316867 10.938079 6.148664 36 H 6.929961 8.955678 3.345055 7.701091 8.226955 37 H 6.898062 9.097849 4.065630 5.629532 8.095636 38 H 8.071074 10.295243 5.830996 3.486234 9.102883 39 H 6.606455 8.662507 4.894171 3.488737 7.462057 40 H 5.122258 7.213101 2.531137 5.640912 6.210966 41 H 4.199294 4.553887 4.943581 10.726031 4.595102 42 H 7.124716 6.246303 8.280077 14.923848 7.134959 43 H 6.711404 6.097388 7.438469 14.687995 6.981597 44 H 3.264291 3.957656 4.076524 10.949342 4.120785 45 H 2.522146 4.181758 2.755635 9.193619 3.747489 46 H 5.637466 6.960716 3.005688 9.656616 6.664928 47 H 6.639163 7.924163 3.473310 10.550684 7.744962 48 H 6.092323 6.951996 4.187292 11.338674 6.995598 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387870 1.551793 0.000000 14 C 4.799268 2.544999 1.563318 0.000000 15 C 5.895751 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976563 2.526619 1.506870 2.481707 17 C 7.237179 4.808373 4.825886 3.916767 4.665656 18 C 6.682252 4.390952 4.276527 3.673137 4.351135 19 C 10.351916 8.950614 8.926300 8.920866 9.277173 20 C 7.385797 5.362762 5.287020 4.937539 5.489079 21 C 8.364007 6.396551 6.524325 6.143590 6.775147 22 C 9.235678 7.470975 7.588843 7.340809 7.892289 23 C 9.235484 7.660080 7.623385 7.539375 7.942138 24 C 8.358883 6.822857 6.598870 6.600133 6.884967 25 C 7.391420 5.631147 5.347254 5.240380 5.574340 26 C 3.311993 2.515356 1.525467 2.537235 2.998607 27 C 3.731028 3.582970 2.536060 3.621109 3.663297 28 C 4.390871 4.718159 3.805955 4.763975 4.653396 29 C 4.696747 5.075495 4.348072 5.118546 5.093790 30 C 4.365334 4.385765 3.844213 4.417134 4.636440 31 C 3.675495 3.103685 2.557340 3.122549 3.616536 32 H 3.130745 4.462273 5.222133 6.634952 7.636033 33 H 1.080389 2.862037 3.592691 4.875948 5.919927 34 H 4.384453 2.659771 1.930754 2.487760 3.083554 35 H 4.915124 2.739738 2.163999 1.091829 2.153636 36 H 8.160501 5.769472 5.885365 4.952579 5.662270 37 H 8.605975 6.548401 6.812613 6.305925 7.047807 38 H 10.068584 8.329362 8.548139 8.270001 8.869710 39 H 8.607407 7.279372 6.940872 7.076523 7.227945 40 H 6.849090 5.148806 4.635128 4.618614 4.803468 41 H 4.020790 3.828562 2.732591 3.865132 3.816869 42 H 5.526922 6.122381 5.430866 6.168568 6.056897 43 H 5.009408 5.062145 4.689651 5.088549 5.347398 44 H 2.724526 1.089772 2.184636 2.815758 4.227363 45 H 3.298829 1.089333 2.176866 2.736181 4.181810 46 H 6.072187 4.220916 2.782428 2.168840 1.091215 47 H 6.848087 4.711702 3.512104 2.171720 1.091911 48 H 5.883359 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027462 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452088 2.418959 23 C 6.320296 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160342 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254578 5.763593 10.293900 6.770144 27 C 4.878026 7.244879 6.564946 10.538133 7.382437 28 C 6.127616 8.532008 7.913567 11.874375 8.759854 29 C 6.575957 8.988996 8.555620 12.916944 9.552386 30 C 5.869607 8.217459 7.963348 12.727858 9.094800 31 C 4.530672 6.859869 6.611978 11.483299 7.765743 32 H 6.776088 7.968568 7.066396 8.861378 7.144832 33 H 5.741012 7.650182 7.229982 11.269647 8.082852 34 H 2.448332 4.198268 3.183703 7.098946 3.787534 35 H 2.120210 4.266231 4.331741 9.798994 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820733 2.742287 2.723915 4.581859 2.158092 38 H 6.859418 5.066813 4.644553 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783051 4.021838 2.686338 4.590883 2.147741 41 H 4.900821 7.148287 6.294727 9.783820 6.925957 42 H 7.639238 10.054335 9.631250 13.935237 10.622323 43 H 6.509881 8.772618 8.658958 13.615408 9.865340 44 H 3.390318 5.162788 5.012920 9.863241 6.125620 45 H 2.567132 3.953413 3.546076 8.109820 4.479596 46 H 2.769494 4.793361 4.199237 8.596855 5.102573 47 H 2.685395 4.465270 4.391480 9.444812 5.586434 48 H 3.436861 5.699097 5.407455 10.257629 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034604 9.074349 9.030406 7.929624 6.722189 27 C 8.706909 9.614746 9.372728 8.158670 7.075343 28 C 10.087031 10.996337 10.732071 9.497196 8.436740 29 C 10.841945 11.850218 11.712321 10.532915 9.391950 30 C 10.317998 11.425044 11.449083 10.364578 9.136115 31 C 8.964110 10.093785 10.177023 9.143585 7.884619 32 H 7.911618 8.349575 8.073647 7.316535 6.821272 33 H 9.087923 10.044834 10.102598 9.209375 8.161409 34 H 5.111326 6.001094 5.843992 4.730836 3.544391 35 H 6.797345 8.065862 8.394497 7.543130 6.170682 36 H 2.929072 4.246125 5.260298 5.270805 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269352 9.062944 8.689298 7.422381 6.439945 42 H 11.918758 12.916346 12.750167 11.550389 10.430804 43 H 11.041111 12.200251 12.307982 11.270258 10.009323 44 H 7.080227 8.232728 8.543708 7.774591 6.545573 45 H 5.411020 6.505217 6.800865 6.088264 4.905790 46 H 6.455757 7.444902 7.324886 6.171365 4.940085 47 H 6.781054 7.939140 8.094377 7.132313 5.818812 48 H 7.837395 8.942185 8.944720 7.837478 6.554485 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635015 5.624327 6.446055 7.207870 7.217175 33 H 3.157118 3.669671 4.074441 4.071734 3.605419 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761572 4.036356 4.988123 5.044749 4.092805 36 H 7.308940 8.320417 9.602256 10.029066 9.213599 37 H 8.333501 9.146143 10.511864 11.152742 10.504686 38 H 10.049766 10.635832 12.019122 12.842929 12.371291 39 H 8.154128 8.199405 9.485673 10.614096 10.587033 40 H 5.908098 6.144756 7.484251 8.489278 8.325882 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736716 3.983694 4.915466 4.970124 4.035671 45 H 3.460783 4.488900 5.708141 6.128151 5.421870 46 H 3.319667 3.649491 4.729390 5.435573 5.219398 47 H 4.008630 4.724914 5.635377 5.959179 5.407614 48 H 2.672429 3.194765 3.928535 4.238824 3.853472 31 32 33 34 35 31 C 0.000000 32 H 6.478657 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435242 5.004050 4.964397 0.000000 35 H 2.826506 7.126599 4.787640 3.488938 0.000000 36 H 7.858775 8.777870 8.578513 5.238594 5.210599 37 H 9.129097 8.372540 9.263809 5.639252 6.806681 38 H 11.024707 9.101863 10.881017 7.023353 8.932361 39 H 9.441599 7.364011 9.483529 5.015670 8.082009 40 H 7.132763 6.461843 7.580610 2.761153 5.632131 41 H 3.363317 5.285668 4.228005 3.181217 4.520391 42 H 3.383823 7.988012 4.836125 6.933093 6.051106 43 H 2.132349 8.003827 4.109345 6.554703 4.561182 44 H 2.796543 5.157871 2.684949 3.642913 2.565391 45 H 4.097459 4.597670 3.787442 2.557349 3.027406 46 H 4.243291 7.408117 6.250023 2.659237 3.059987 47 H 4.430731 8.591759 6.841195 3.889459 2.515438 48 H 3.071867 7.889232 5.747726 3.759642 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708828 2.456551 0.000000 39 H 6.282355 4.951177 4.297158 0.000000 40 H 4.743923 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819885 10.106357 7.360446 5.463420 42 H 11.090380 12.235033 13.914217 11.590669 9.507931 43 H 9.719740 11.143871 13.114570 11.545659 9.241600 44 H 6.058474 7.090680 9.037132 8.289158 6.108424 45 H 4.861906 5.513451 7.321467 6.658325 4.598225 46 H 5.801123 6.886456 8.469188 6.398326 4.060831 47 H 5.352418 6.962328 8.867700 7.551746 5.161275 48 H 6.692320 8.111156 9.929696 8.105123 5.719180 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474225 5.969103 4.509647 0.000000 45 H 4.571752 7.185847 6.067295 1.770541 0.000000 46 H 3.490884 6.389651 6.052978 4.763501 4.409065 47 H 4.893819 6.872694 5.986165 4.913120 4.827652 48 H 3.557321 5.134211 4.548542 4.419579 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301518 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752790855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000003 0.000004 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3511 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2362 79. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000089 0.000000379 0.000000024 2 9 0.000000285 0.000000836 0.000000465 3 9 -0.000000040 0.000000573 0.000000067 4 8 -0.000000081 0.000000087 -0.000000038 5 7 0.000000462 -0.000000152 0.000000425 6 7 0.000000445 -0.000000472 0.000000260 7 7 0.000000657 -0.000000190 0.000000727 8 7 -0.000000201 -0.000000041 -0.000000260 9 7 -0.000000545 -0.000001594 -0.000000868 10 6 0.000000561 -0.000000512 0.000000293 11 6 0.000000499 0.000000150 0.000000685 12 6 0.000000306 0.000000146 0.000000283 13 6 0.000000047 0.000000219 0.000000110 14 6 -0.000000066 0.000000450 0.000000039 15 6 -0.000000303 0.000000633 -0.000000161 16 6 -0.000000022 0.000000235 -0.000000035 17 6 -0.000000098 -0.000000005 -0.000000159 18 6 -0.000000173 -0.000000221 -0.000000115 19 6 -0.000000255 -0.000001535 -0.000000563 20 6 -0.000000228 -0.000000506 -0.000000371 21 6 -0.000000207 -0.000000719 -0.000000385 22 6 -0.000000383 -0.000000950 -0.000000443 23 6 -0.000000384 -0.000001071 -0.000000645 24 6 -0.000000382 -0.000000891 -0.000000667 25 6 -0.000000384 -0.000000572 -0.000000464 26 6 0.000000076 0.000000497 0.000000204 27 6 0.000000005 0.000000420 0.000000109 28 6 0.000000037 0.000000648 0.000000165 29 6 0.000000161 0.000000911 0.000000331 30 6 0.000000233 0.000000980 0.000000457 31 6 0.000000227 0.000000761 0.000000331 32 1 0.000000583 -0.000000751 0.000000397 33 1 0.000000569 0.000000277 0.000000694 34 1 -0.000000089 -0.000000101 -0.000000118 35 1 0.000000032 0.000000637 0.000000167 36 1 -0.000000146 -0.000000041 -0.000000148 37 1 -0.000000118 -0.000000625 -0.000000237 38 1 -0.000000228 -0.000001141 -0.000000447 39 1 -0.000000459 -0.000000993 -0.000000680 40 1 -0.000000354 -0.000000462 -0.000000454 41 1 -0.000000082 0.000000223 -0.000000039 42 1 0.000000174 0.000001060 0.000000385 43 1 0.000000331 0.000001170 0.000000566 44 1 0.000000397 0.000000301 0.000000499 45 1 0.000000306 -0.000000013 0.000000302 46 1 -0.000000398 0.000000439 -0.000000308 47 1 -0.000000393 0.000000730 -0.000000251 48 1 -0.000000284 0.000000796 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001594 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000082 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 36 79 DE= -1.05D-11 DEPred=-1.27D-11 R= 8.22D-01 Trust test= 8.22D-01 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00276 0.00307 0.00388 0.00457 0.00688 Eigenvalues --- 0.00900 0.01001 0.01239 0.01469 0.01657 Eigenvalues --- 0.01813 0.01900 0.02055 0.02118 0.02125 Eigenvalues --- 0.02176 0.02187 0.02216 0.02220 0.02230 Eigenvalues --- 0.02237 0.02246 0.02262 0.02266 0.02272 Eigenvalues --- 0.02288 0.02298 0.02310 0.02335 0.02449 Eigenvalues --- 0.02516 0.02562 0.02743 0.03290 0.04421 Eigenvalues --- 0.04838 0.04979 0.05219 0.05408 0.05531 Eigenvalues --- 0.05611 0.05993 0.06694 0.06966 0.07331 Eigenvalues --- 0.07732 0.08497 0.08623 0.09586 0.12612 Eigenvalues --- 0.15278 0.15641 0.15737 0.15942 0.15972 Eigenvalues --- 0.15982 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16033 0.16053 0.16254 0.17399 0.17632 Eigenvalues --- 0.19094 0.19210 0.20933 0.22030 0.22129 Eigenvalues --- 0.22681 0.22964 0.23075 0.23289 0.23705 Eigenvalues --- 0.24020 0.24161 0.24603 0.24843 0.24940 Eigenvalues --- 0.25003 0.25181 0.25768 0.25981 0.26877 Eigenvalues --- 0.27722 0.29172 0.29563 0.30336 0.30798 Eigenvalues --- 0.32918 0.33635 0.34114 0.34554 0.34694 Eigenvalues --- 0.34748 0.34940 0.35007 0.35195 0.35494 Eigenvalues --- 0.35536 0.35568 0.35598 0.35607 0.35686 Eigenvalues --- 0.35817 0.35979 0.36067 0.36338 0.36531 Eigenvalues --- 0.38688 0.39955 0.40436 0.42358 0.42744 Eigenvalues --- 0.43322 0.43691 0.46007 0.46146 0.46241 Eigenvalues --- 0.46867 0.47202 0.47379 0.47606 0.47908 Eigenvalues --- 0.48488 0.49041 0.49890 0.51426 0.52079 Eigenvalues --- 0.52607 0.53070 0.54006 0.55692 0.59899 Eigenvalues --- 0.64002 0.67232 1.30573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.71033460D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75722322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93247 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 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0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 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 0.000031 0.000004 NO Predicted change in Energy=-4.586988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977016 7.926749 6.671589 2 9 0 -1.995457 10.816310 2.821835 3 9 0 2.361773 9.384832 -0.060056 4 8 0 1.085296 8.420418 4.463543 5 7 0 1.126597 11.194099 5.091339 6 7 0 2.136283 10.915656 5.946871 7 7 0 2.712302 12.610444 4.572607 8 7 0 -0.491016 7.381818 6.489710 9 7 0 3.766937 4.254453 11.993191 10 6 0 3.059213 11.788184 5.596731 11 6 0 1.491611 12.203754 4.282798 12 6 0 -0.102498 10.427920 5.113356 13 6 0 -0.055452 9.191591 4.176692 14 6 0 -1.349968 8.337167 4.372014 15 6 0 -1.364812 7.114931 3.443273 16 6 0 -1.476354 7.878734 5.801882 17 6 0 -2.193038 7.230502 8.033377 18 6 0 -0.873619 7.014386 7.765431 19 6 0 2.984406 4.723186 11.281010 20 6 0 0.121732 6.432062 8.682927 21 6 0 -0.114336 6.373236 10.060591 22 6 0 0.817856 5.811668 10.914942 23 6 0 2.013767 5.303444 10.398955 24 6 0 2.264833 5.364358 9.025765 25 6 0 1.323518 5.925096 8.179373 26 6 0 0.066500 9.650687 2.727068 27 6 0 1.175789 9.299300 1.962184 28 6 0 1.278319 9.739982 0.654531 29 6 0 0.313162 10.529168 0.055922 30 6 0 -0.798738 10.887141 0.807626 31 6 0 -0.898465 10.445647 2.113524 32 1 0 4.014147 11.838633 6.100782 33 1 0 0.844424 12.606711 3.517281 34 1 0 0.922081 7.982222 5.321097 35 1 0 -2.207820 8.970849 4.138293 36 1 0 -2.743232 7.005188 8.934106 37 1 0 -1.027576 6.784293 10.475240 38 1 0 0.628383 5.772067 11.981175 39 1 0 3.192634 4.970610 8.627394 40 1 0 1.512967 5.967305 7.114087 41 1 0 1.952782 8.684005 2.394444 42 1 0 0.432512 10.852815 -0.970786 43 1 0 -1.588962 11.502904 0.395289 44 1 0 -0.928836 11.082225 4.836494 45 1 0 -0.243715 10.104445 6.143922 46 1 0 -0.480505 6.499496 3.616455 47 1 0 -2.253846 6.508288 3.627315 48 1 0 -1.373921 7.424036 2.396772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912599 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649898 4.233975 4.798170 0.000000 5 N 5.478358 3.878220 5.597854 2.844141 0.000000 6 N 5.966960 5.181408 6.203018 3.087240 1.352380 7 N 7.662314 5.333583 5.655883 4.496150 2.188510 8 N 2.551514 5.245225 7.419563 2.769260 4.370996 9 N 9.342703 12.664001 13.174826 9.013438 10.137339 10 C 7.245830 5.847586 6.185609 4.064764 2.084073 11 C 6.630816 4.027289 5.250131 3.809382 1.344015 12 C 4.116650 2.997533 5.824504 2.421400 1.448513 13 C 4.044734 2.870361 4.881634 1.406519 2.498771 14 C 2.846713 2.994305 5.875190 2.438405 3.848748 15 C 3.698685 3.805799 5.595820 2.957748 5.055972 16 C 1.735132 4.216575 7.166719 2.940514 4.274561 17 C 1.718676 6.329078 9.533682 4.990700 5.948585 18 C 2.540310 6.336584 8.793465 4.088611 5.349919 19 C 8.188292 11.553477 12.277557 7.984610 9.145283 20 C 3.985199 7.619483 9.496125 4.762900 6.048657 21 C 4.700391 8.699374 10.845659 6.079228 7.033783 22 C 6.072945 9.922678 11.644817 6.964025 7.936008 23 C 6.758913 10.192072 11.232531 6.768065 7.978576 24 C 6.291659 9.293148 9.936083 5.616464 7.124687 25 C 4.977411 7.977643 8.996440 4.482273 6.110411 26 C 5.272020 2.370511 3.620362 2.359418 3.015908 27 C 6.427144 3.618994 2.345918 2.652814 3.658455 28 C 7.589511 4.071031 1.345600 4.035726 4.671481 29 C 7.833575 3.614200 2.349418 4.946730 5.143853 30 C 6.920613 2.343969 3.605362 4.795836 4.706521 31 C 5.607243 1.357383 4.059424 3.682316 3.678102 32 H 8.031501 6.921847 6.834281 4.789876 3.126075 33 H 6.815798 3.428426 5.047791 4.298661 2.133718 34 H 4.126726 4.773929 5.744287 0.976756 3.226572 35 H 2.845944 2.276815 6.219220 3.354606 4.119402 36 H 2.454162 7.241800 10.612197 6.053629 6.876729 37 H 4.424170 8.704514 11.368507 6.578877 7.285139 38 H 6.770027 10.780651 12.690467 7.983566 8.781600 39 H 7.115371 9.736170 9.779952 5.803421 7.450101 40 H 4.918859 7.365142 7.991764 3.636764 5.617844 41 H 6.570412 4.507546 2.585150 2.259023 3.775764 42 H 8.865249 4.503370 2.589682 5.989543 6.111267 43 H 7.355781 2.554364 4.505760 5.762297 5.433462 44 H 4.185647 2.295047 6.138848 3.358726 2.074191 45 H 3.534364 3.822514 6.767256 2.725049 2.042800 46 H 4.195648 4.643424 5.469958 2.619013 5.176616 47 H 3.435492 4.390288 6.570780 3.937688 5.960502 48 H 4.593114 3.474840 4.882227 3.363342 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436822 6.424567 0.000000 9 N 9.142683 11.224968 7.628819 0.000000 10 C 1.317460 1.358414 5.728665 9.908213 0.000000 11 C 2.200894 1.318890 5.661479 11.305691 2.087221 12 C 2.438191 3.602626 3.365121 10.020796 3.475684 13 C 3.302974 4.416533 2.969015 10.004182 4.296503 14 C 4.613321 5.899421 2.476919 10.046572 5.731520 15 C 5.742054 6.935338 3.180491 10.373923 6.785917 16 C 4.721765 6.437782 1.300355 8.885934 5.991431 17 C 6.056145 8.061207 2.302756 7.749729 7.368572 18 C 5.252293 7.373522 1.381613 6.857547 6.554356 19 C 8.216997 10.357874 6.488716 1.157267 9.068122 20 C 5.625570 7.859910 2.467326 5.383990 6.844081 21 C 6.528519 8.775569 3.729653 4.825812 7.701891 22 C 7.243664 9.488808 4.874545 3.504942 8.308176 23 C 7.164705 9.371581 5.086824 2.591442 8.136717 24 C 6.349254 8.516842 4.253989 3.506255 7.324947 25 C 5.527237 7.722135 2.875680 4.827686 6.637656 26 C 4.031288 4.377950 4.429003 11.343439 4.664781 27 C 4.406005 4.487633 5.191673 11.523265 4.790799 28 C 5.488823 5.064304 6.537645 12.839372 5.638444 29 C 6.178707 5.521596 7.207367 13.921171 6.310822 30 C 5.918361 5.428836 6.683417 13.782410 6.215399 31 C 4.911736 4.875558 5.357618 12.558052 5.440436 32 H 2.098082 2.150770 6.349091 9.607361 1.080977 33 H 3.229779 2.145388 6.157779 12.253259 3.146329 34 H 3.235879 5.018522 1.929504 8.155140 4.373631 35 H 5.091607 6.135379 3.316866 10.938078 6.148663 36 H 6.930007 8.955691 3.345055 7.701094 8.226997 37 H 6.898137 9.097901 4.065634 5.629531 8.095716 38 H 8.071128 10.295290 5.830998 3.486233 9.102952 39 H 6.606410 8.662510 4.894169 3.488739 7.462039 40 H 5.122216 7.213101 2.531134 5.640913 6.210949 41 H 4.199247 4.553920 4.943587 10.726045 4.595080 42 H 7.124659 6.246271 8.280081 14.923856 7.134896 43 H 6.711361 6.097336 7.438468 14.687989 6.981541 44 H 3.264297 3.957647 4.076496 10.949295 4.120785 45 H 2.522158 4.181757 2.755617 9.193567 3.747496 46 H 5.637454 6.960741 3.005694 9.656640 6.664931 47 H 6.639162 7.924173 3.473317 10.550710 7.744966 48 H 6.092302 6.952000 4.187296 11.338692 6.995584 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387889 1.551794 0.000000 14 C 4.799274 2.544999 1.563318 0.000000 15 C 5.895767 3.918994 2.562195 1.535135 0.000000 16 C 5.460973 2.976558 2.526618 1.506870 2.481707 17 C 7.237176 4.808364 4.825885 3.916766 4.665659 18 C 6.682259 4.390939 4.276525 3.673138 4.351141 19 C 10.351923 8.950583 8.926294 8.920868 9.277190 20 C 7.385806 5.362742 5.287017 4.937540 5.489089 21 C 8.364024 6.396541 6.524328 6.143592 6.775153 22 C 9.235694 7.470959 7.588844 7.340812 7.892298 23 C 9.235492 7.660052 7.623380 7.539378 7.942153 24 C 8.358884 6.822819 6.598859 6.600135 6.884987 25 C 7.391421 5.631111 5.347243 5.240382 5.574358 26 C 3.312007 2.515357 1.525467 2.537235 2.998610 27 C 3.731065 3.582971 2.536059 3.621108 3.663297 28 C 4.390898 4.718160 3.805955 4.763975 4.653398 29 C 4.696750 5.075496 4.348072 5.118546 5.093796 30 C 4.365317 4.385766 3.844213 4.417135 4.636448 31 C 3.675480 3.103686 2.557340 3.122550 3.616543 32 H 3.130745 4.462273 5.222125 6.634955 7.636027 33 H 1.080389 2.862035 3.592721 4.875955 5.919954 34 H 4.384491 2.659767 1.930753 2.487761 3.083553 35 H 4.915114 2.739742 2.163999 1.091829 2.153636 36 H 8.160493 5.769463 5.885364 4.952579 5.662272 37 H 8.605998 6.548404 6.812622 6.305928 7.047809 38 H 10.068603 8.329352 8.548142 8.270003 8.869717 39 H 8.607401 7.279326 6.940856 7.076524 7.227969 40 H 6.849084 5.148761 4.635111 4.618615 4.803492 41 H 4.020844 3.828563 2.732591 3.865131 3.816866 42 H 5.526922 6.122381 5.430866 6.168568 6.056903 43 H 5.009376 5.062146 4.689651 5.088551 5.347407 44 H 2.724513 1.089771 2.184637 2.815748 4.227359 45 H 3.298824 1.089333 2.176865 2.736189 4.181813 46 H 6.072216 4.220914 2.782428 2.168840 1.091215 47 H 6.848098 4.711702 3.512103 2.171721 1.091911 48 H 5.883373 4.244958 2.833853 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717862 3.027458 2.501068 3.716758 1.398980 22 C 5.973236 4.402498 3.771874 2.452088 2.418960 23 C 6.320297 5.196800 4.266119 1.434176 2.792549 24 C 5.541840 4.933553 3.763099 2.452554 2.418762 25 C 4.160343 3.753874 2.487029 3.717968 1.398167 26 C 3.869715 6.254576 5.763593 10.293900 6.770144 27 C 4.878027 7.244881 6.564951 10.538142 7.382444 28 C 6.127617 8.532009 7.913571 11.874386 8.759861 29 C 6.575958 8.988994 8.555622 12.916949 9.552389 30 C 5.869606 8.217455 7.963347 12.727856 9.094799 31 C 4.530671 6.859864 6.611975 11.483294 7.765740 32 H 6.776115 7.968622 7.066447 8.861417 7.144885 33 H 5.741009 7.650158 7.229976 11.269649 8.082851 34 H 2.448337 4.198275 3.183711 7.098948 3.787540 35 H 2.120209 4.266229 4.331740 9.798993 5.703153 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820734 2.742280 2.723915 4.581858 2.158092 38 H 6.859419 5.066809 4.644552 2.672308 3.401578 39 H 6.183862 5.870727 4.631891 2.673249 3.401376 40 H 3.783052 4.021845 2.686339 4.590884 2.147741 41 H 4.900823 7.148291 6.294734 9.783834 6.925967 42 H 7.639238 10.054334 9.631252 13.935245 10.622327 43 H 6.509880 8.772612 8.658955 13.615403 9.865336 44 H 3.390296 5.162755 5.012887 9.863196 6.125582 45 H 2.567135 3.953410 3.546059 8.109771 4.479564 46 H 2.769495 4.793364 4.199244 8.596877 5.102585 47 H 2.685397 4.465274 4.391488 9.444836 5.586447 48 H 3.436861 5.699099 5.407459 10.257646 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034609 9.074353 9.030406 7.929619 6.722184 27 C 8.706920 9.614757 9.372736 8.158674 7.075346 28 C 10.087043 10.996350 10.732081 9.497202 8.436744 29 C 10.841952 11.850225 11.712326 10.532918 9.391952 30 C 10.317999 11.425044 11.449081 10.364575 9.136111 31 C 8.964109 10.093783 10.177019 9.143578 7.884612 32 H 7.911702 8.349653 8.073692 7.316547 6.821286 33 H 9.087922 10.044834 10.102599 9.209377 8.161410 34 H 5.111340 6.001105 5.843995 4.730830 3.544385 35 H 6.797344 8.065861 8.394496 7.543129 6.170681 36 H 2.929066 4.246122 5.260301 5.270811 4.274890 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269368 9.062961 8.689311 7.422389 6.439951 42 H 11.918765 12.916353 12.750173 11.550394 10.430807 43 H 11.041108 12.200247 12.307977 11.270253 10.009318 44 H 7.080196 8.232693 8.543664 7.774543 6.545527 45 H 5.411003 6.505189 6.800819 6.088206 4.905735 46 H 6.455765 7.444915 7.324906 6.171390 4.940107 47 H 6.781060 7.939152 8.094398 7.132341 5.818838 48 H 7.837401 8.942194 8.944735 7.837496 6.554501 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634977 5.624275 6.445986 7.207795 7.217111 33 H 3.157164 3.669755 4.074523 4.071785 3.605432 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761570 4.036352 4.988119 5.044745 4.092802 36 H 7.308938 8.320418 9.602256 10.029063 9.213593 37 H 8.333510 9.146157 10.511878 11.152751 10.504689 38 H 10.049771 10.635845 12.019136 12.842937 12.371292 39 H 8.154120 8.199405 9.485676 10.614097 10.587028 40 H 5.908088 6.144753 7.484252 8.489277 8.325877 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083346 44 H 2.736727 3.983707 4.915482 4.970140 4.035686 45 H 3.460783 4.488895 5.708138 6.128152 5.421875 46 H 3.319673 3.649496 4.729398 5.435582 5.219408 47 H 4.008631 4.724914 5.635378 5.959183 5.407619 48 H 2.672430 3.194762 3.928535 4.238829 3.853482 31 32 33 34 35 31 C 0.000000 32 H 6.478610 0.000000 33 H 3.111012 4.160716 0.000000 34 H 4.435242 5.004066 4.964442 0.000000 35 H 2.826504 7.126599 4.787624 3.488939 0.000000 36 H 7.858769 8.777931 8.578480 5.238602 5.210596 37 H 9.129100 8.372646 9.263807 5.639272 6.806681 38 H 11.024706 9.101958 10.881017 7.023367 8.932360 39 H 9.441589 7.363993 9.483532 5.015657 8.082008 40 H 7.132754 6.461825 7.580612 2.761132 5.632130 41 H 3.363317 5.285626 4.228101 3.181217 4.520387 42 H 3.383823 7.987929 4.836173 6.933093 6.051102 43 H 2.132349 8.003761 4.109330 6.554703 4.561180 44 H 2.796555 5.157873 2.684927 3.642905 2.565383 45 H 4.097466 4.597679 3.787430 2.557333 3.027425 46 H 4.243300 7.408114 6.250068 2.659234 3.059987 47 H 4.430736 8.591761 6.841210 3.889460 2.515438 48 H 3.071876 7.889210 5.747758 3.759638 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316758 0.000000 38 H 4.708822 2.456550 0.000000 39 H 6.282363 4.951177 4.297159 0.000000 40 H 4.743933 4.291756 4.950672 2.470785 0.000000 41 H 8.224242 8.819904 10.106376 7.360449 5.463418 42 H 11.090377 12.235042 13.914226 11.590672 9.507932 43 H 9.719731 11.143871 13.114567 11.545652 9.241595 44 H 6.058439 7.090658 9.037100 8.289105 6.108375 45 H 4.861903 5.513453 7.321446 6.658256 4.598160 46 H 5.801126 6.886460 8.469199 6.398355 4.060861 47 H 5.352423 6.962326 8.867708 7.551780 5.161310 48 H 6.692322 8.111157 9.929703 8.105145 5.719200 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474236 5.969121 4.509661 0.000000 45 H 4.571743 7.185849 6.067303 1.770541 0.000000 46 H 3.490885 6.389661 6.052989 4.763496 4.409060 47 H 4.893816 6.872698 5.986172 4.913112 4.827659 48 H 3.557314 5.134217 4.548554 4.419581 4.743743 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724438 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752393143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000004 -0.000009 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3624 724. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 0.000000343 -0.000000008 2 9 0.000000355 0.000000791 0.000000424 3 9 0.000000007 0.000000574 0.000000020 4 8 0.000000044 -0.000000126 0.000000003 5 7 0.000000267 0.000000175 0.000000385 6 7 0.000000464 -0.000000206 0.000000379 7 7 0.000000700 -0.000000100 0.000000669 8 7 -0.000000153 -0.000000035 0.000000014 9 7 -0.000000532 -0.000001646 -0.000000883 10 6 0.000000629 -0.000000684 0.000000526 11 6 0.000000583 -0.000000356 0.000000471 12 6 0.000000229 -0.000000116 0.000000348 13 6 0.000000074 0.000000712 0.000000055 14 6 -0.000000098 0.000000325 0.000000064 15 6 -0.000000249 0.000000663 -0.000000154 16 6 -0.000000160 0.000000281 -0.000000058 17 6 -0.000000235 0.000000012 -0.000000098 18 6 -0.000000100 -0.000000108 -0.000000446 19 6 -0.000000372 -0.000001433 -0.000000677 20 6 -0.000000234 -0.000000522 -0.000000222 21 6 -0.000000183 -0.000000632 -0.000000360 22 6 -0.000000106 -0.000001034 -0.000000511 23 6 -0.000000532 -0.000001031 -0.000000575 24 6 -0.000000455 -0.000000897 -0.000000618 25 6 -0.000000280 -0.000000711 -0.000000455 26 6 0.000000082 0.000000465 0.000000221 27 6 0.000000059 0.000000455 0.000000033 28 6 -0.000000090 0.000000638 0.000000365 29 6 0.000000170 0.000000910 0.000000264 30 6 0.000000301 0.000000937 0.000000345 31 6 0.000000122 0.000000766 0.000000563 32 1 0.000000558 -0.000000655 0.000000412 33 1 0.000000612 0.000000265 0.000000599 34 1 -0.000000068 -0.000000074 -0.000000091 35 1 -0.000000026 0.000000664 0.000000142 36 1 -0.000000089 -0.000000120 -0.000000142 37 1 -0.000000136 -0.000000588 -0.000000239 38 1 -0.000000237 -0.000001137 -0.000000479 39 1 -0.000000480 -0.000001024 -0.000000689 40 1 -0.000000388 -0.000000468 -0.000000487 41 1 -0.000000085 0.000000272 -0.000000041 42 1 0.000000142 0.000001054 0.000000403 43 1 0.000000296 0.000001171 0.000000546 44 1 0.000000437 0.000000338 0.000000403 45 1 0.000000289 -0.000000029 0.000000275 46 1 -0.000000429 0.000000438 -0.000000327 47 1 -0.000000423 0.000000719 -0.000000244 48 1 -0.000000286 0.000000767 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001646 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000065 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 36 80 DE= 5.78D-11 DEPred=-4.59D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00258 0.00293 0.00345 0.00406 0.00694 Eigenvalues --- 0.00875 0.00987 0.01235 0.01465 0.01653 Eigenvalues --- 0.01812 0.01900 0.02024 0.02111 0.02125 Eigenvalues --- 0.02175 0.02187 0.02216 0.02221 0.02229 Eigenvalues --- 0.02237 0.02244 0.02259 0.02264 0.02273 Eigenvalues --- 0.02290 0.02299 0.02310 0.02335 0.02452 Eigenvalues --- 0.02508 0.02525 0.02759 0.03287 0.04439 Eigenvalues --- 0.04817 0.04962 0.05172 0.05406 0.05532 Eigenvalues --- 0.05609 0.05987 0.06690 0.06962 0.07227 Eigenvalues --- 0.07364 0.08486 0.08574 0.09572 0.12621 Eigenvalues --- 0.15125 0.15605 0.15736 0.15939 0.15971 Eigenvalues --- 0.15981 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16033 0.16051 0.16236 0.17311 0.17543 Eigenvalues --- 0.19128 0.19288 0.20862 0.22031 0.22138 Eigenvalues --- 0.22704 0.22879 0.23064 0.23283 0.23714 Eigenvalues --- 0.23924 0.24157 0.24607 0.24831 0.24941 Eigenvalues --- 0.25004 0.25195 0.25758 0.25981 0.26880 Eigenvalues --- 0.27653 0.29113 0.29565 0.30349 0.30736 Eigenvalues --- 0.32902 0.33621 0.34055 0.34548 0.34682 Eigenvalues --- 0.34737 0.34937 0.35024 0.35158 0.35489 Eigenvalues --- 0.35537 0.35568 0.35600 0.35607 0.35685 Eigenvalues --- 0.35809 0.35973 0.36064 0.36329 0.36503 Eigenvalues --- 0.38666 0.40045 0.40455 0.42349 0.42733 Eigenvalues --- 0.43270 0.43694 0.45959 0.46128 0.46163 Eigenvalues --- 0.46878 0.47228 0.47381 0.47587 0.47900 Eigenvalues --- 0.48447 0.48926 0.49897 0.51357 0.52116 Eigenvalues --- 0.52622 0.53059 0.54022 0.55708 0.59901 Eigenvalues --- 0.63942 0.67229 1.30577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-9.15604517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58852 0.41148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 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0.00000 3.14084 D97 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 0.00000 -0.00000 0.00000 -3.13435 D99 3.13812 -0.00000 -0.00000 -0.00000 -0.00000 3.13812 D100 0.00407 0.00000 -0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 -0.00000 -0.00000 0.00000 -0.00000 -3.12619 D102 0.01442 -0.00000 -0.00000 0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 -0.00000 0.00000 -0.00000 -0.01244 D106 3.12601 0.00000 0.00000 -0.00000 0.00000 3.12601 D107 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 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=-2.179711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977013 7.926756 6.671592 2 9 0 -1.995463 10.816303 2.821827 3 9 0 2.361778 9.384836 -0.060052 4 8 0 1.085297 8.420429 4.463549 5 7 0 1.126589 11.194106 5.091342 6 7 0 2.136263 10.915672 5.946892 7 7 0 2.712305 12.610439 4.572613 8 7 0 -0.491015 7.381821 6.489711 9 7 0 3.766936 4.254434 11.993180 10 6 0 3.059200 11.788192 5.596752 11 6 0 1.491618 12.203747 4.282791 12 6 0 -0.102507 10.427928 5.113352 13 6 0 -0.055453 9.191596 4.176692 14 6 0 -1.349967 8.337167 4.372014 15 6 0 -1.364804 7.114929 3.443277 16 6 0 -1.476352 7.878738 5.801883 17 6 0 -2.193035 7.230509 8.033380 18 6 0 -0.873616 7.014391 7.765432 19 6 0 2.984406 4.723172 11.281002 20 6 0 0.121735 6.432063 8.682926 21 6 0 -0.114324 6.373251 10.060592 22 6 0 0.817867 5.811679 10.914941 23 6 0 2.013768 5.303436 10.398950 24 6 0 2.264825 5.364336 9.025757 25 6 0 1.323511 5.925079 8.179368 26 6 0 0.066499 9.650688 2.727067 27 6 0 1.175791 9.299304 1.962186 28 6 0 1.278321 9.739983 0.654532 29 6 0 0.313161 10.529162 0.055919 30 6 0 -0.798741 10.887133 0.807620 31 6 0 -0.898468 10.445642 2.113520 32 1 0 4.014127 11.838646 6.100816 33 1 0 0.844443 12.606696 3.517260 34 1 0 0.922082 7.982232 5.321102 35 1 0 -2.207821 8.970846 4.138291 36 1 0 -2.743227 7.005196 8.934110 37 1 0 -1.027556 6.784323 10.475244 38 1 0 0.628401 5.772088 11.981176 39 1 0 3.192618 4.970573 8.627382 40 1 0 1.512952 5.967278 7.114080 41 1 0 1.952786 8.684014 2.394449 42 1 0 0.432512 10.852807 -0.970790 43 1 0 -1.588968 11.502891 0.395280 44 1 0 -0.928842 11.082232 4.836482 45 1 0 -0.243731 10.104456 6.143919 46 1 0 -0.480496 6.499498 3.616462 47 1 0 -2.253837 6.508283 3.627319 48 1 0 -1.373913 7.424031 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912597 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649896 4.233975 4.798171 0.000000 5 N 5.478350 3.878227 5.597858 2.844137 0.000000 6 N 5.966942 5.181415 6.203039 3.087244 1.352380 7 N 7.662307 5.333597 5.655879 4.496136 2.188510 8 N 2.551514 5.245226 7.419561 2.769260 4.370995 9 N 9.342703 12.664007 13.174821 9.013437 10.137349 10 C 7.245815 5.847597 6.185625 4.064760 2.084073 11 C 6.630813 4.027301 5.250117 3.809366 1.344015 12 C 4.116644 2.997533 5.824504 2.421400 1.448513 13 C 4.044732 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994304 5.875191 2.438405 3.848748 15 C 3.698689 3.805798 5.595820 2.957749 5.055971 16 C 1.735132 4.216574 7.166719 2.940513 4.274557 17 C 1.718676 6.329078 9.533682 4.990698 5.948579 18 C 2.540310 6.336585 8.793463 4.088609 5.349916 19 C 8.188292 11.553483 12.277552 7.984610 9.145291 20 C 3.985199 7.619486 9.496122 4.762898 6.048657 21 C 4.700392 8.699374 10.845652 6.079221 7.033772 22 C 6.072946 9.922680 11.644809 6.964019 7.936002 23 C 6.758912 10.192076 11.232527 6.768064 7.978582 24 C 6.291657 9.293155 9.936083 5.616470 7.124704 25 C 4.977409 7.977650 8.996441 4.482279 6.110427 26 C 5.272019 2.370511 3.620362 2.359419 3.015912 27 C 6.427143 3.618994 2.345918 2.652814 3.658457 28 C 7.589511 4.071031 1.345600 4.035726 4.671486 29 C 7.833575 3.614200 2.349418 4.946731 5.143860 30 C 6.920612 2.343969 3.605362 4.795836 4.706528 31 C 5.607242 1.357382 4.059424 3.682316 3.678108 32 H 8.031482 6.921858 6.834306 4.789875 3.126075 33 H 6.815803 3.428440 5.047757 4.298640 2.133718 34 H 4.126723 4.773929 5.744287 0.976756 3.226569 35 H 2.845944 2.276814 6.219221 3.354606 4.119403 36 H 2.454162 7.241801 10.612196 6.053627 6.876722 37 H 4.424173 8.704510 11.368497 6.578866 7.285117 38 H 6.770028 10.780651 12.690458 7.983557 8.781587 39 H 7.115369 9.736180 9.779955 5.803431 7.450128 40 H 4.918855 7.365151 7.991769 3.636778 5.617871 41 H 6.570412 4.507546 2.585150 2.259023 3.775764 42 H 8.865249 4.503370 2.589682 5.989543 6.111274 43 H 7.355781 2.554364 4.505760 5.762298 5.433470 44 H 4.185649 2.295045 6.138842 3.358725 2.074191 45 H 3.534353 3.822510 6.767258 2.725052 2.042799 46 H 4.195651 4.643422 5.469958 2.619015 5.176614 47 H 3.435499 4.390286 6.570781 3.937689 5.960502 48 H 4.593117 3.474838 4.882227 3.363343 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424560 0.000000 9 N 9.142691 11.224968 7.628818 0.000000 10 C 1.317460 1.358414 5.728657 9.908213 0.000000 11 C 2.200894 1.318890 5.661475 11.305696 2.087221 12 C 2.438190 3.602627 3.365126 10.020811 3.475684 13 C 3.302978 4.416529 2.969016 10.004185 4.296504 14 C 4.613320 5.899419 2.476919 10.046571 5.731519 15 C 5.742056 6.935334 3.180487 10.373912 6.785916 16 C 4.721757 6.437776 1.300355 8.885933 5.991423 17 C 6.056127 8.061198 2.302756 7.749728 7.368554 18 C 5.252281 7.373513 1.381613 6.857546 6.554342 19 C 8.217003 10.357872 6.488716 1.157267 9.068120 20 C 5.625563 7.859902 2.467326 5.383989 6.844069 21 C 6.528496 8.775549 3.729652 4.825812 7.701864 22 C 7.243647 9.488791 4.874544 3.504942 8.308153 23 C 7.164707 9.371577 5.086823 2.591443 8.136713 24 C 6.349273 8.516850 4.253989 3.506255 7.324959 25 C 5.527254 7.722142 2.875681 4.827685 6.637666 26 C 4.031299 4.377951 4.429003 11.343441 4.664791 27 C 4.406022 4.487629 5.191672 11.523263 4.790810 28 C 5.488841 5.064305 6.537644 12.839369 5.638460 29 C 6.178725 5.521605 7.207366 13.921170 6.310841 30 C 5.918376 5.428849 6.683417 13.782412 6.215417 31 C 4.911747 4.875569 5.357618 12.558055 5.440449 32 H 2.098082 2.150770 6.349081 9.607358 1.080977 33 H 3.229779 2.145388 6.157778 12.253264 3.146329 34 H 3.235880 5.018510 1.929503 8.155140 4.373624 35 H 5.091606 6.135382 3.316867 10.938079 6.148663 36 H 6.929987 8.955682 3.345055 7.701093 8.226978 37 H 6.898099 9.097871 4.065631 5.629531 8.095676 38 H 8.071102 10.295267 5.830997 3.486233 9.102920 39 H 6.606445 8.662529 4.894170 3.488738 7.462067 40 H 5.122250 7.213120 2.531136 5.640913 6.210975 41 H 4.199263 4.553908 4.943586 10.726042 4.595086 42 H 7.124678 6.246282 8.280080 14.923855 7.134917 43 H 6.711376 6.097354 7.438468 14.687993 6.981560 44 H 3.264295 3.957651 4.076506 10.949315 4.120785 45 H 2.522154 4.181758 2.755624 9.193589 3.747493 46 H 5.637457 6.960733 3.005689 9.656625 6.664929 47 H 6.639162 7.924169 3.473312 10.550696 7.744964 48 H 6.092308 6.951998 4.187292 11.338680 6.995588 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387882 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895762 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976558 2.526618 1.506870 2.481707 17 C 7.237173 4.808364 4.825884 3.916766 4.665659 18 C 6.682256 4.390943 4.276526 3.673137 4.351138 19 C 10.351926 8.950597 8.926297 8.920867 9.277180 20 C 7.385804 5.362749 5.287019 4.937539 5.489083 21 C 8.364013 6.396540 6.524325 6.143590 6.775149 22 C 9.235685 7.470962 7.588842 7.340810 7.892293 23 C 9.235493 7.660064 7.623382 7.539376 7.942144 24 C 8.358894 6.822839 6.598867 6.600134 6.884974 25 C 7.391430 5.631130 5.347251 5.240381 5.574347 26 C 3.312001 2.515356 1.525467 2.537235 2.998610 27 C 3.731051 3.582971 2.536059 3.621109 3.663297 28 C 4.390888 4.718159 3.805955 4.763975 4.653398 29 C 4.696748 5.075495 4.348072 5.118546 5.093795 30 C 4.365322 4.385766 3.844213 4.417135 4.636447 31 C 3.675484 3.103685 2.557339 3.122549 3.616541 32 H 3.130745 4.462273 5.222127 6.634954 7.636028 33 H 1.080389 2.862036 3.592711 4.875953 5.919945 34 H 4.384479 2.659769 1.930754 2.487760 3.083551 35 H 4.915118 2.739741 2.163999 1.091829 2.153636 36 H 8.160491 5.769462 5.885363 4.952579 5.662273 37 H 8.605979 6.548394 6.812614 6.305925 7.047809 38 H 10.068590 8.329351 8.548138 8.270001 8.869713 39 H 8.607420 7.279353 6.940868 7.076524 7.227953 40 H 6.849102 5.148788 4.635124 4.618615 4.803476 41 H 4.020825 3.828563 2.732591 3.865131 3.816867 42 H 5.526922 6.122381 5.430866 6.168568 6.056902 43 H 5.009387 5.062145 4.689651 5.088550 5.347405 44 H 2.724518 1.089771 2.184636 2.815752 4.227361 45 H 3.298826 1.089333 2.176865 2.736186 4.181811 46 H 6.072206 4.220914 2.782429 2.168840 1.091215 47 H 6.848094 4.711702 3.512103 2.171720 1.091911 48 H 5.883368 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027460 2.501068 3.716758 1.398980 22 C 5.973235 4.402499 3.771874 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160343 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254576 5.763593 10.293901 6.770144 27 C 4.878027 7.244880 6.564949 10.538140 7.382442 28 C 6.127616 8.532008 7.913570 11.874383 8.759859 29 C 6.575957 8.988994 8.555621 12.916948 9.552388 30 C 5.869605 8.217455 7.963347 12.727857 9.094799 31 C 4.530671 6.859864 6.611975 11.483297 7.765741 32 H 6.776105 7.968600 7.066429 8.861412 7.144869 33 H 5.741009 7.650163 7.229977 11.269653 8.082852 34 H 2.448336 4.198273 3.183708 7.098948 3.787538 35 H 2.120209 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932504 37 H 4.820733 2.742284 2.723915 4.581859 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783052 4.021841 2.686338 4.590884 2.147741 41 H 4.900823 7.148290 6.294732 9.783830 6.925964 42 H 7.639238 10.054333 9.631251 13.935243 10.622326 43 H 6.509879 8.772612 8.658955 13.615406 9.865337 44 H 3.390302 5.162762 5.012897 9.863214 6.125595 45 H 2.567132 3.953406 3.546064 8.109791 4.479575 46 H 2.769494 4.793364 4.199240 8.596863 5.102577 47 H 2.685397 4.465275 4.391484 9.444822 5.586441 48 H 3.436861 5.699099 5.407456 10.257635 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034605 9.074350 9.030406 7.929624 6.722189 27 C 8.706914 9.614752 9.372734 8.158676 7.075349 28 C 10.087037 10.996344 10.732078 9.497204 8.436746 29 C 10.841947 11.850221 11.712325 10.532920 9.391954 30 C 10.317997 11.425043 11.449083 10.364579 9.136115 31 C 8.964107 10.093782 10.177021 9.143583 7.884618 32 H 7.911667 8.349623 8.073683 7.316558 6.821295 33 H 9.087918 10.044832 10.102603 9.209386 8.161419 34 H 5.111333 6.001100 5.843994 4.730836 3.544391 35 H 6.797344 8.065861 8.394496 7.543130 6.170682 36 H 2.929070 4.246124 5.260299 5.270807 4.274886 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269360 9.062954 8.689307 7.422390 6.439953 42 H 11.918760 12.916349 12.750172 11.550396 10.430809 43 H 11.041107 12.200246 12.307979 11.270257 10.009323 44 H 7.080203 8.232702 8.543681 7.774566 6.545549 45 H 5.411004 6.505196 6.800837 6.088233 4.905761 46 H 6.455760 7.444907 7.324893 6.171374 4.940092 47 H 6.781058 7.939147 8.094386 7.132324 5.818822 48 H 7.837398 8.942189 8.944725 7.837484 6.554490 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634990 5.624292 6.446009 7.207820 7.217133 33 H 3.157148 3.669726 4.074495 4.071767 3.605427 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761570 4.036353 4.988119 5.044746 4.092802 36 H 7.308937 8.320417 9.602255 10.029063 9.213593 37 H 8.333502 9.146148 10.511869 11.152743 10.504683 38 H 10.049766 10.635838 12.019128 12.842931 12.371288 39 H 8.154129 8.199411 9.485681 10.614102 10.587035 40 H 5.908098 6.144761 7.484258 8.489283 8.325884 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736723 3.983703 4.915476 4.970135 4.035681 45 H 3.460783 4.488897 5.708139 6.128151 5.421873 46 H 3.319673 3.649497 4.729398 5.435582 5.219407 47 H 4.008631 4.724914 5.635378 5.959182 5.407618 48 H 2.672430 3.194762 3.928535 4.238828 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478625 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004061 4.964428 0.000000 35 H 2.826504 7.126600 4.787630 3.488939 0.000000 36 H 7.858769 8.777906 8.578487 5.238599 5.210597 37 H 9.129094 8.372597 9.263798 5.639261 6.806680 38 H 11.024703 9.101918 10.881011 7.023359 8.932360 39 H 9.441598 7.364023 9.483546 5.015667 8.082009 40 H 7.132762 6.461853 7.580626 2.761148 5.632131 41 H 3.363317 5.285640 4.228068 3.181218 4.520388 42 H 3.383823 7.987957 4.836156 6.933093 6.051103 43 H 2.132349 8.003783 4.109335 6.554703 4.561180 44 H 2.796550 5.157873 2.684935 3.642908 2.565387 45 H 4.097463 4.597676 3.787434 2.557339 3.027419 46 H 4.243299 7.408114 6.250054 2.659233 3.059987 47 H 4.430735 8.591759 6.841205 3.889458 2.515438 48 H 3.071875 7.889216 5.747748 3.759637 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708826 2.456551 0.000000 39 H 6.282359 4.951177 4.297159 0.000000 40 H 4.743927 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819894 10.106367 7.360454 5.463427 42 H 11.090377 12.235035 13.914220 11.590676 9.507938 43 H 9.719732 11.143866 13.114565 11.545659 9.241601 44 H 6.058446 7.090657 9.037106 8.289134 6.108402 45 H 4.861899 5.513443 7.321448 6.658291 4.598195 46 H 5.801126 6.886458 8.469193 6.398336 4.060841 47 H 5.352425 6.962330 8.867706 7.551759 5.161288 48 H 6.692323 8.111157 9.929699 8.105130 5.719186 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474232 5.969115 4.509656 0.000000 45 H 4.571746 7.185848 6.067300 1.770541 0.000000 46 H 3.490886 6.389661 6.052988 4.763498 4.409061 47 H 4.893818 6.872697 5.986170 4.913115 4.827656 48 H 3.557315 5.134216 4.548552 4.419581 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752846940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3240 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 4.77D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000042 0.000000331 0.000000011 2 9 0.000000312 0.000000824 0.000000453 3 9 -0.000000074 0.000000583 0.000000091 4 8 -0.000000018 0.000000017 -0.000000072 5 7 0.000000495 0.000000050 0.000000246 6 7 0.000000550 -0.000000502 0.000000463 7 7 0.000000411 -0.000000321 0.000000531 8 7 -0.000000104 -0.000000033 -0.000000118 9 7 -0.000000414 -0.000001686 -0.000000758 10 6 0.000000527 -0.000000485 0.000000443 11 6 0.000000664 0.000000205 0.000000614 12 6 0.000000250 0.000000030 0.000000330 13 6 0.000000044 0.000000257 0.000000166 14 6 -0.000000063 0.000000464 0.000000038 15 6 -0.000000301 0.000000624 -0.000000163 16 6 -0.000000153 0.000000257 -0.000000062 17 6 -0.000000167 -0.000000005 -0.000000125 18 6 -0.000000172 -0.000000180 -0.000000262 19 6 -0.000000679 -0.000001272 -0.000000952 20 6 -0.000000249 -0.000000506 -0.000000303 21 6 -0.000000216 -0.000000706 -0.000000320 22 6 -0.000000152 -0.000001062 -0.000000525 23 6 -0.000000264 -0.000001150 -0.000000538 24 6 -0.000000403 -0.000000902 -0.000000438 25 6 -0.000000287 -0.000000628 -0.000000461 26 6 0.000000079 0.000000506 0.000000229 27 6 0.000000076 0.000000406 0.000000058 28 6 0.000000061 0.000000639 0.000000132 29 6 0.000000126 0.000000912 0.000000354 30 6 0.000000261 0.000000952 0.000000437 31 6 0.000000115 0.000000836 0.000000317 32 1 0.000000588 -0.000000735 0.000000423 33 1 0.000000634 0.000000228 0.000000735 34 1 -0.000000108 -0.000000064 -0.000000099 35 1 0.000000023 0.000000654 0.000000157 36 1 -0.000000119 -0.000000074 -0.000000151 37 1 -0.000000135 -0.000000631 -0.000000252 38 1 -0.000000259 -0.000001153 -0.000000481 39 1 -0.000000492 -0.000000958 -0.000000689 40 1 -0.000000363 -0.000000440 -0.000000481 41 1 -0.000000079 0.000000228 -0.000000018 42 1 0.000000168 0.000001052 0.000000394 43 1 0.000000337 0.000001162 0.000000574 44 1 0.000000393 0.000000336 0.000000445 45 1 0.000000284 -0.000000025 0.000000317 46 1 -0.000000396 0.000000440 -0.000000309 47 1 -0.000000403 0.000000735 -0.000000245 48 1 -0.000000288 0.000000795 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001686 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000056 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 36 81 DE= -2.96D-11 DEPred=-2.18D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00260 0.00303 0.00395 0.00519 0.00694 Eigenvalues --- 0.00884 0.01003 0.01240 0.01477 0.01649 Eigenvalues --- 0.01814 0.01899 0.02034 0.02110 0.02125 Eigenvalues --- 0.02175 0.02187 0.02215 0.02221 0.02230 Eigenvalues --- 0.02238 0.02244 0.02261 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02313 0.02342 0.02452 Eigenvalues --- 0.02503 0.02533 0.02752 0.03289 0.04427 Eigenvalues --- 0.04849 0.04998 0.05180 0.05406 0.05536 Eigenvalues --- 0.05611 0.05986 0.06693 0.06975 0.07336 Eigenvalues --- 0.07863 0.08499 0.08610 0.09588 0.12645 Eigenvalues --- 0.15296 0.15519 0.15756 0.15937 0.15976 Eigenvalues --- 0.15984 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16031 0.16038 0.16267 0.17374 0.17601 Eigenvalues --- 0.19138 0.19283 0.20858 0.22031 0.22179 Eigenvalues --- 0.22745 0.22870 0.23059 0.23298 0.23692 Eigenvalues --- 0.23844 0.24164 0.24601 0.24848 0.24943 Eigenvalues --- 0.25004 0.25171 0.25765 0.25992 0.26879 Eigenvalues --- 0.27568 0.29172 0.29575 0.30341 0.30720 Eigenvalues --- 0.32928 0.33667 0.34163 0.34542 0.34693 Eigenvalues --- 0.34743 0.34937 0.35017 0.35175 0.35497 Eigenvalues --- 0.35536 0.35568 0.35600 0.35608 0.35685 Eigenvalues --- 0.35819 0.35977 0.36065 0.36349 0.36571 Eigenvalues --- 0.38554 0.40028 0.40477 0.42381 0.42713 Eigenvalues --- 0.43309 0.43692 0.45845 0.46105 0.46217 Eigenvalues --- 0.46875 0.47227 0.47396 0.47603 0.47914 Eigenvalues --- 0.48496 0.49118 0.49905 0.51389 0.52110 Eigenvalues --- 0.52594 0.53055 0.54021 0.55722 0.59893 Eigenvalues --- 0.64118 0.67286 1.30541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-7.07263852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59750403D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10983 A44 2.24489 -0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10769 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07757 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 -0.00000 0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 -0.00000 0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 A85 3.14235 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11358 -0.00000 0.00000 -0.00000 -0.00000 3.11358 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25993 0.00000 0.00000 -0.00001 -0.00001 1.25992 D6 -0.84858 -0.00000 0.00000 -0.00001 -0.00001 -0.84859 D7 -2.94678 0.00000 0.00000 -0.00001 -0.00001 -2.94679 D8 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 0.00000 0.00000 0.00000 3.11698 D10 -0.00203 0.00000 0.00000 0.00000 0.00000 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3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 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 0.000029 0.000004 NO Predicted change in Energy=-2.170542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977021 7.926734 6.671584 2 9 0 -1.995452 10.816319 2.821841 3 9 0 2.361763 9.384822 -0.060062 4 8 0 1.085294 8.420413 4.463541 5 7 0 1.126606 11.194094 5.091338 6 7 0 2.136293 10.915647 5.946867 7 7 0 2.712314 12.610434 4.572602 8 7 0 -0.491017 7.381824 6.489713 9 7 0 3.766940 4.254470 11.993197 10 6 0 3.059225 11.788171 5.596724 11 6 0 1.491622 12.203748 4.282796 12 6 0 -0.102492 10.427919 5.113357 13 6 0 -0.055451 9.191590 4.176692 14 6 0 -1.349970 8.337171 4.372015 15 6 0 -1.364820 7.114936 3.443273 16 6 0 -1.476356 7.878735 5.801883 17 6 0 -2.193044 7.230487 8.033372 18 6 0 -0.873622 7.014383 7.765430 19 6 0 2.984408 4.723200 11.281015 20 6 0 0.121731 6.432063 8.682928 21 6 0 -0.114349 6.373214 10.060589 22 6 0 0.817844 5.811651 10.914941 23 6 0 2.013768 5.303453 10.398959 24 6 0 2.264846 5.364390 9.025772 25 6 0 1.323530 5.925123 8.179379 26 6 0 0.066499 9.650687 2.727069 27 6 0 1.175784 9.299295 1.962182 28 6 0 1.278312 9.739977 0.654528 29 6 0 0.313157 10.529168 0.055922 30 6 0 -0.798739 10.887146 0.807629 31 6 0 -0.898464 10.445651 2.113528 32 1 0 4.014161 11.838617 6.100772 33 1 0 0.844434 12.606708 3.517282 34 1 0 0.922081 7.982221 5.321097 35 1 0 -2.207821 8.970857 4.138297 36 1 0 -2.743239 7.005165 8.934097 37 1 0 -1.027600 6.784249 10.475235 38 1 0 0.628360 5.772031 11.981172 39 1 0 3.192657 4.970663 8.627404 40 1 0 1.512988 5.967349 7.114095 41 1 0 1.952775 8.683997 2.394438 42 1 0 0.432506 10.852815 -0.970787 43 1 0 -1.588961 11.502912 0.395295 44 1 0 -0.928828 11.082227 4.836497 45 1 0 -0.243708 10.104444 6.143924 46 1 0 -0.480516 6.499498 3.616453 47 1 0 -2.253857 6.508296 3.627316 48 1 0 -1.373930 7.424043 2.396772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912606 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649901 4.233975 4.798171 0.000000 5 N 5.478374 3.878218 5.597857 2.844142 0.000000 6 N 5.966976 5.181406 6.203020 3.087240 1.352380 7 N 7.662330 5.333580 5.655885 4.496150 2.188510 8 N 2.551514 5.245223 7.419562 2.769259 4.370991 9 N 9.342703 12.663996 13.174828 9.013436 10.137328 10 C 7.245847 5.847584 6.185610 4.064764 2.084073 11 C 6.630832 4.027286 5.250134 3.809382 1.344015 12 C 4.116664 2.997532 5.824505 2.421400 1.448513 13 C 4.044740 2.870360 4.881634 1.406520 2.498771 14 C 2.846712 2.994306 5.875189 2.438405 3.848749 15 C 3.698676 3.805800 5.595816 2.957749 5.055972 16 C 1.735132 4.216576 7.166718 2.940514 4.274563 17 C 1.718676 6.329083 9.533682 4.990703 5.948598 18 C 2.540310 6.336584 8.793465 4.088612 5.349923 19 C 8.188292 11.553473 12.277559 7.984609 9.145273 20 C 3.985199 7.619482 9.496126 4.762900 6.048656 21 C 4.700390 8.699379 10.845667 6.079236 7.033798 22 C 6.072945 9.922682 11.644824 6.964031 7.936018 23 C 6.758913 10.192068 11.232533 6.768064 7.978568 24 C 6.291660 9.293139 9.936078 5.616455 7.124662 25 C 4.977412 7.977635 8.996435 4.482263 6.110388 26 C 5.272024 2.370511 3.620362 2.359418 3.015908 27 C 6.427145 3.618994 2.345918 2.652814 3.658456 28 C 7.589511 4.071031 1.345600 4.035726 4.671483 29 C 7.833576 3.614200 2.349418 4.946731 5.143854 30 C 6.920616 2.343969 3.605362 4.795836 4.706520 31 C 5.607248 1.357382 4.059424 3.682316 3.678101 32 H 8.031518 6.921845 6.834282 4.789875 3.126075 33 H 6.815813 3.428423 5.047794 4.298661 2.133718 34 H 4.126729 4.773928 5.744288 0.976756 3.226570 35 H 2.845945 2.276816 6.219219 3.354606 4.119402 36 H 2.454162 7.241806 10.612197 6.053633 6.876746 37 H 4.424169 8.704525 11.368520 6.578892 7.285169 38 H 6.770026 10.780658 12.690479 7.983576 8.781619 39 H 7.115372 9.736156 9.779942 5.803405 7.450062 40 H 4.918860 7.365128 7.991751 3.636741 5.617803 41 H 6.570412 4.507546 2.585150 2.259023 3.775766 42 H 8.865250 4.503370 2.589682 5.989543 6.111268 43 H 7.355785 2.554364 4.505760 5.762298 5.433461 44 H 4.185663 2.295045 6.138848 3.358726 2.074190 45 H 3.534381 3.822513 6.767257 2.725049 2.042801 46 H 4.195637 4.643424 5.469955 2.619014 5.176617 47 H 3.435477 4.390288 6.570776 3.937689 5.960503 48 H 4.593105 3.474840 4.882222 3.363342 5.265610 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424563 0.000000 9 N 9.142669 11.224954 7.628819 0.000000 10 C 1.317460 1.358414 5.728660 9.908198 0.000000 11 C 2.200894 1.318890 5.661474 11.305679 2.087221 12 C 2.438191 3.602626 3.365116 10.020787 3.475685 13 C 3.302974 4.416532 2.969013 10.004179 4.296503 14 C 4.613321 5.899421 2.476920 10.046573 5.731520 15 C 5.742054 6.935337 3.180496 10.373931 6.785916 16 C 4.721767 6.437784 1.300355 8.885934 5.991434 17 C 6.056160 8.061221 2.302755 7.749729 7.368587 18 C 5.252297 7.373525 1.381613 6.857547 6.554360 19 C 8.216985 10.357862 6.488716 1.157267 9.068108 20 C 5.625569 7.859909 2.467326 5.383990 6.844080 21 C 6.528537 8.775587 3.729655 4.825812 7.701910 22 C 7.243677 9.488821 4.874546 3.504942 8.308190 23 C 7.164695 9.371572 5.086824 2.591442 8.136708 24 C 6.349223 8.516813 4.253988 3.506255 7.324915 25 C 5.527208 7.722107 2.875679 4.827685 6.637626 26 C 4.031287 4.377948 4.429002 11.343437 4.664780 27 C 4.406006 4.487634 5.191672 11.523265 4.790799 28 C 5.488823 5.064305 6.537644 12.839372 5.638444 29 C 6.178707 5.521595 7.207367 13.921170 6.310821 30 C 5.918361 5.428834 6.683416 13.782407 6.215398 31 C 4.911734 4.875556 5.357616 12.558049 5.440434 32 H 2.098082 2.150770 6.349087 9.607345 1.080977 33 H 3.229779 2.145388 6.157775 12.253247 3.146329 34 H 3.235876 5.018519 1.929504 8.155138 4.373628 35 H 5.091607 6.135379 3.316866 10.938077 6.148662 36 H 6.930026 8.955710 3.345055 7.701094 8.227017 37 H 6.898173 9.097937 4.065637 5.629530 8.095755 38 H 8.071152 10.295315 5.831000 3.486233 9.102979 39 H 6.606362 8.662462 4.894167 3.488738 7.461987 40 H 5.122166 7.213054 2.531131 5.640912 6.210897 41 H 4.199249 4.553921 4.943587 10.726046 4.595080 42 H 7.124659 6.246271 8.280080 14.923856 7.134896 43 H 6.711360 6.097333 7.438467 14.687986 6.981539 44 H 3.264297 3.957647 4.076492 10.949286 4.120785 45 H 2.522159 4.181758 2.755611 9.193557 3.747497 46 H 5.637455 6.960741 3.005700 9.656650 6.664931 47 H 6.639162 7.924172 3.473323 10.550721 7.744966 48 H 6.092302 6.951998 4.187300 11.338700 6.995583 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387888 1.551793 0.000000 14 C 4.799273 2.544999 1.563318 0.000000 15 C 5.895767 3.918994 2.562195 1.535135 0.000000 16 C 5.460975 2.976560 2.526619 1.506870 2.481707 17 C 7.237189 4.808375 4.825890 3.916766 4.665653 18 C 6.682262 4.390942 4.276527 3.673138 4.351141 19 C 10.351912 8.950575 8.926291 8.920869 9.277198 20 C 7.385805 5.362740 5.287017 4.937541 5.489092 21 C 8.364039 6.396552 6.524336 6.143594 6.775153 22 C 9.235704 7.470966 7.588850 7.340814 7.892300 23 C 9.235483 7.660046 7.623378 7.539378 7.942160 24 C 8.358858 6.822800 6.598850 6.600134 6.884997 25 C 7.391397 5.631092 5.347233 5.240381 5.574368 26 C 3.312006 2.515357 1.525467 2.537235 2.998609 27 C 3.731065 3.582972 2.536059 3.621107 3.663295 28 C 4.390899 4.718160 3.805955 4.763974 4.653395 29 C 4.696750 5.075496 4.348072 5.118545 5.093793 30 C 4.365316 4.385766 3.844213 4.417135 4.636446 31 C 3.675478 3.103685 2.557340 3.122550 3.616542 32 H 3.130745 4.462274 5.222124 6.634955 7.636026 33 H 1.080389 2.862035 3.592721 4.875954 5.919953 34 H 4.384488 2.659764 1.930753 2.487762 3.083556 35 H 4.915114 2.739742 2.163999 1.091829 2.153636 36 H 8.160510 5.769476 5.885369 4.952578 5.662265 37 H 8.606030 6.548427 6.812636 6.305932 7.047805 38 H 10.068624 8.329365 8.548152 8.270006 8.869717 39 H 8.607361 7.279298 6.940841 7.076522 7.227982 40 H 6.849042 5.148729 4.635091 4.618613 4.803506 41 H 4.020846 3.828564 2.732591 3.865130 3.816864 42 H 5.526923 6.122382 5.430866 6.168567 6.056900 43 H 5.009374 5.062145 4.689651 5.088550 5.347406 44 H 2.724513 1.089772 2.184636 2.815748 4.227358 45 H 3.298824 1.089333 2.176865 2.736189 4.181813 46 H 6.072216 4.220915 2.782429 2.168840 1.091215 47 H 6.848097 4.711702 3.512103 2.171720 1.091911 48 H 5.883371 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598217 2.533295 1.473643 4.226724 0.000000 21 C 4.717863 3.027457 2.501068 3.716758 1.398980 22 C 5.973236 4.402497 3.771875 2.452088 2.418960 23 C 6.320297 5.196800 4.266119 1.434176 2.792549 24 C 5.541839 4.933554 3.763099 2.452553 2.418762 25 C 4.160342 3.753876 2.487029 3.717968 1.398167 26 C 3.869715 6.254579 5.763594 10.293898 6.770145 27 C 4.878027 7.244883 6.564951 10.538142 7.382444 28 C 6.127616 8.532010 7.913572 11.874386 8.759862 29 C 6.575957 8.988996 8.555622 12.916949 9.552389 30 C 5.869606 8.217457 7.963348 12.727854 9.094799 31 C 4.530671 6.859867 6.611976 11.483291 7.765740 32 H 6.776118 7.968638 7.066452 8.861403 7.144884 33 H 5.741010 7.650170 7.229978 11.269639 8.082849 34 H 2.448339 4.198279 3.183713 7.098947 3.787540 35 H 2.120209 4.266229 4.331740 9.798992 5.703153 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820737 2.742277 2.723915 4.581858 2.158092 38 H 6.859420 5.066808 4.644552 2.672308 3.401577 39 H 6.183861 5.870729 4.631891 2.673249 3.401376 40 H 3.783051 4.021847 2.686340 4.590883 2.147741 41 H 4.900823 7.148292 6.294735 9.783835 6.925968 42 H 7.639238 10.054335 9.631252 13.935244 10.622327 43 H 6.509880 8.772614 8.658956 13.615400 9.865336 44 H 3.390298 5.162766 5.012889 9.863187 6.125581 45 H 2.567137 3.953423 3.546062 8.109762 4.479562 46 H 2.769494 4.793357 4.199245 8.596886 5.102590 47 H 2.685396 4.465265 4.391488 9.444846 5.586452 48 H 3.436861 5.699094 5.407460 10.257653 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034616 9.074358 9.030405 7.929611 6.722176 27 C 8.706928 9.614764 9.372736 8.158667 7.075338 28 C 10.087050 10.996356 10.732082 9.497196 8.436737 29 C 10.841958 11.850231 11.712326 10.532911 9.391945 30 C 10.318005 11.425049 11.449080 10.364567 9.136104 31 C 8.964115 10.093788 10.177017 9.143570 7.884604 32 H 7.911724 8.349670 8.073682 7.316511 6.821254 33 H 9.087936 10.044843 10.102592 9.209354 8.161389 34 H 5.111348 6.001111 5.843994 4.730822 3.544374 35 H 6.797346 8.065862 8.394495 7.543127 6.170678 36 H 2.929063 4.246120 5.260301 5.270813 4.274892 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269376 9.062969 8.689312 7.422382 6.439943 42 H 11.918772 12.916359 12.750173 11.550388 10.430800 43 H 11.041114 12.200251 12.307975 11.270245 10.009311 44 H 7.080206 8.232699 8.543658 7.774525 6.545510 45 H 5.411014 6.505196 6.800811 6.088185 4.905714 46 H 6.455766 7.444918 7.324914 6.171403 4.940120 47 H 6.781057 7.939153 8.094407 7.132358 5.818854 48 H 7.837402 8.942197 8.944741 7.837506 6.554509 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634976 5.624275 6.445986 7.207794 7.217110 33 H 3.157164 3.669756 4.074525 4.071786 3.605431 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761570 4.036352 4.988118 5.044745 4.092802 36 H 7.308941 8.320420 9.602257 10.029065 9.213596 37 H 8.333523 9.146171 10.511891 11.152763 10.504701 38 H 10.049781 10.635856 12.019147 12.842947 12.371301 39 H 8.154107 8.199392 9.485664 10.614085 10.587016 40 H 5.908072 6.144737 7.484237 8.489263 8.325863 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736726 3.983707 4.915482 4.970140 4.035685 45 H 3.460783 4.488896 5.708138 6.128152 5.421875 46 H 3.319672 3.649494 4.729395 5.435580 5.219407 47 H 4.008630 4.724911 5.635375 5.959180 5.407617 48 H 2.672429 3.194759 3.928531 4.238826 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478608 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004063 4.964440 0.000000 35 H 2.826505 7.126599 4.787623 3.488940 0.000000 36 H 7.858773 8.777952 8.578495 5.238605 5.210596 37 H 9.129112 8.372689 9.263836 5.639285 6.806684 38 H 11.024714 9.101989 10.881036 7.023376 8.932362 39 H 9.441576 7.363934 9.483496 5.015642 8.082004 40 H 7.132739 6.461770 7.580575 2.761109 5.632126 41 H 3.363317 5.285626 4.228104 3.181218 4.520386 42 H 3.383823 7.987928 4.836175 6.933094 6.051102 43 H 2.132349 8.003759 4.109329 6.554703 4.561180 44 H 2.796553 5.157874 2.684926 3.642903 2.565383 45 H 4.097465 4.597680 3.787430 2.557330 3.027424 46 H 4.243300 7.408114 6.250068 2.659239 3.059987 47 H 4.430735 8.591761 6.841209 3.889463 2.515437 48 H 3.071875 7.889208 5.747757 3.759641 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316749 0.000000 38 H 4.708818 2.456550 0.000000 39 H 6.282367 4.951177 4.297158 0.000000 40 H 4.743937 4.291756 4.950672 2.470785 0.000000 41 H 8.224243 8.819918 10.106388 7.360436 5.463401 42 H 11.090378 12.235054 13.914236 11.590660 9.507919 43 H 9.719735 11.143882 13.114575 11.545639 9.241582 44 H 6.058453 7.090680 9.037113 8.289079 6.108346 45 H 4.861919 5.513478 7.321460 6.658227 4.598126 46 H 5.801117 6.886456 8.469200 6.398373 4.060880 47 H 5.352411 6.962317 8.867704 7.551802 5.161334 48 H 6.692315 8.111155 9.929704 8.105157 5.719212 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474237 5.969120 4.509659 0.000000 45 H 4.571744 7.185849 6.067302 1.770541 0.000000 46 H 3.490883 6.389659 6.052988 4.763496 4.409062 47 H 4.893814 6.872695 5.986170 4.913111 4.827659 48 H 3.557311 5.134213 4.548552 4.419580 4.743743 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724439 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752388388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000003 -0.000012 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 0.000000340 -0.000000025 2 9 0.000000281 0.000000822 0.000000450 3 9 -0.000000034 0.000000590 0.000000056 4 8 -0.000000064 -0.000000008 -0.000000009 5 7 0.000000327 -0.000000164 0.000000509 6 7 0.000000341 -0.000000212 0.000000264 7 7 0.000000782 -0.000000127 0.000000659 8 7 -0.000000159 -0.000000076 -0.000000125 9 7 -0.000000509 -0.000001661 -0.000000855 10 6 0.000000569 -0.000000560 0.000000486 11 6 0.000000561 -0.000000201 0.000000549 12 6 0.000000315 0.000000113 0.000000341 13 6 0.000000095 0.000000439 0.000000098 14 6 -0.000000065 0.000000435 0.000000051 15 6 -0.000000309 0.000000614 -0.000000188 16 6 -0.000000194 0.000000287 -0.000000070 17 6 -0.000000154 0.000000003 -0.000000102 18 6 -0.000000143 -0.000000156 -0.000000257 19 6 -0.000000365 -0.000001437 -0.000000670 20 6 -0.000000240 -0.000000498 -0.000000332 21 6 -0.000000179 -0.000000662 -0.000000315 22 6 -0.000000238 -0.000000974 -0.000000464 23 6 -0.000000438 -0.000001075 -0.000000575 24 6 -0.000000442 -0.000000921 -0.000000667 25 6 -0.000000301 -0.000000672 -0.000000473 26 6 0.000000124 0.000000478 0.000000166 27 6 -0.000000050 0.000000474 0.000000137 28 6 0.000000029 0.000000627 0.000000235 29 6 0.000000164 0.000000905 0.000000296 30 6 0.000000215 0.000000964 0.000000416 31 6 0.000000268 0.000000694 0.000000450 32 1 0.000000562 -0.000000685 0.000000425 33 1 0.000000597 0.000000258 0.000000588 34 1 -0.000000060 -0.000000052 -0.000000117 35 1 0.000000026 0.000000640 0.000000166 36 1 -0.000000122 -0.000000084 -0.000000131 37 1 -0.000000117 -0.000000571 -0.000000238 38 1 -0.000000224 -0.000001112 -0.000000474 39 1 -0.000000484 -0.000001039 -0.000000696 40 1 -0.000000382 -0.000000492 -0.000000470 41 1 -0.000000087 0.000000271 -0.000000033 42 1 0.000000161 0.000001057 0.000000378 43 1 0.000000297 0.000001167 0.000000547 44 1 0.000000418 0.000000304 0.000000468 45 1 0.000000299 -0.000000007 0.000000233 46 1 -0.000000405 0.000000449 -0.000000312 47 1 -0.000000395 0.000000733 -0.000000248 48 1 -0.000000284 0.000000780 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001661 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000060 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 36 82 DE= 1.32D-11 DEPred=-2.17D-11 R=-6.08D-01 Trust test=-6.08D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00257 0.00297 0.00341 0.00404 0.00695 Eigenvalues --- 0.00880 0.00986 0.01256 0.01462 0.01653 Eigenvalues --- 0.01813 0.01897 0.02023 0.02110 0.02125 Eigenvalues --- 0.02175 0.02187 0.02215 0.02220 0.02230 Eigenvalues --- 0.02237 0.02241 0.02259 0.02264 0.02273 Eigenvalues --- 0.02290 0.02299 0.02309 0.02341 0.02451 Eigenvalues --- 0.02503 0.02528 0.02768 0.03288 0.04445 Eigenvalues --- 0.04842 0.04971 0.05174 0.05413 0.05531 Eigenvalues --- 0.05611 0.05980 0.06691 0.06968 0.07288 Eigenvalues --- 0.07373 0.08489 0.08553 0.09576 0.12628 Eigenvalues --- 0.15183 0.15518 0.15755 0.15930 0.15976 Eigenvalues --- 0.15984 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16029 0.16039 0.16259 0.17316 0.17570 Eigenvalues --- 0.19129 0.19317 0.20749 0.22030 0.22168 Eigenvalues --- 0.22664 0.22726 0.23057 0.23305 0.23697 Eigenvalues --- 0.23784 0.24157 0.24571 0.24821 0.24945 Eigenvalues --- 0.25003 0.25158 0.25759 0.25992 0.26840 Eigenvalues --- 0.27612 0.29142 0.29571 0.30354 0.30747 Eigenvalues --- 0.32918 0.33667 0.34110 0.34544 0.34688 Eigenvalues --- 0.34734 0.34929 0.35028 0.35181 0.35494 Eigenvalues --- 0.35538 0.35567 0.35603 0.35609 0.35678 Eigenvalues --- 0.35811 0.35981 0.36070 0.36333 0.36576 Eigenvalues --- 0.38698 0.40028 0.40528 0.42352 0.42725 Eigenvalues --- 0.43287 0.43741 0.45799 0.46115 0.46158 Eigenvalues --- 0.46892 0.47240 0.47406 0.47590 0.47921 Eigenvalues --- 0.48472 0.49025 0.49982 0.51359 0.52156 Eigenvalues --- 0.52576 0.53048 0.54011 0.55694 0.59911 Eigenvalues --- 0.64045 0.67239 1.30526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-9.90700839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47178 0.52822 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 0.00000 -0.00000 2.55563 R8 2.53982 0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 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 0.000016 0.000004 NO Predicted change in Energy=-2.254608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977017 7.926746 6.671589 2 9 0 -1.995458 10.816310 2.821833 3 9 0 2.361771 9.384828 -0.060057 4 8 0 1.085296 8.420422 4.463545 5 7 0 1.126597 11.194101 5.091340 6 7 0 2.136277 10.915661 5.946880 7 7 0 2.712308 12.610439 4.572609 8 7 0 -0.491015 7.381823 6.489712 9 7 0 3.766937 4.254448 11.993187 10 6 0 3.059211 11.788184 5.596740 11 6 0 1.491619 12.203749 4.282794 12 6 0 -0.102500 10.427924 5.113354 13 6 0 -0.055452 9.191594 4.176692 14 6 0 -1.349968 8.337169 4.372015 15 6 0 -1.364812 7.114933 3.443276 16 6 0 -1.476354 7.878737 5.801883 17 6 0 -2.193039 7.230500 8.033377 18 6 0 -0.873619 7.014388 7.765432 19 6 0 2.984407 4.723183 11.281007 20 6 0 0.121733 6.432063 8.682927 21 6 0 -0.114335 6.373234 10.060591 22 6 0 0.817857 5.811665 10.914941 23 6 0 2.013768 5.303443 10.398954 24 6 0 2.264834 5.364360 9.025763 25 6 0 1.323520 5.925099 8.179373 26 6 0 0.066499 9.650688 2.727068 27 6 0 1.175788 9.299299 1.962184 28 6 0 1.278317 9.739979 0.654530 29 6 0 0.313160 10.529163 0.055920 30 6 0 -0.798740 10.887138 0.807623 31 6 0 -0.898466 10.445646 2.113523 32 1 0 4.014142 11.838634 6.100796 33 1 0 0.844438 12.606703 3.517271 34 1 0 0.922082 7.982227 5.321100 35 1 0 -2.207821 8.970851 4.138294 36 1 0 -2.743233 7.005182 8.934104 37 1 0 -1.027576 6.784289 10.475240 38 1 0 0.628382 5.772061 11.981174 39 1 0 3.192636 4.970614 8.627392 40 1 0 1.512968 5.967311 7.114087 41 1 0 1.952781 8.684006 2.394445 42 1 0 0.432509 10.852809 -0.970789 43 1 0 -1.588965 11.502899 0.395286 44 1 0 -0.928836 11.082230 4.836488 45 1 0 -0.243720 10.104451 6.143921 46 1 0 -0.480505 6.499498 3.616458 47 1 0 -2.253846 6.508290 3.627318 48 1 0 -1.373921 7.424036 2.396774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912602 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649899 4.233975 4.798171 0.000000 5 N 5.478361 3.878223 5.597858 2.844140 0.000000 6 N 5.966958 5.181411 6.203031 3.087242 1.352380 7 N 7.662317 5.333589 5.655885 4.496144 2.188510 8 N 2.551514 5.245225 7.419561 2.769259 4.370993 9 N 9.342703 12.664003 13.174823 9.013436 10.137340 10 C 7.245830 5.847591 6.185620 4.064762 2.084073 11 C 6.630822 4.027294 5.250127 3.809375 1.344015 12 C 4.116653 2.997532 5.824505 2.421400 1.448513 13 C 4.044736 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994305 5.875190 2.438405 3.848748 15 C 3.698683 3.805798 5.595818 2.957749 5.055972 16 C 1.735132 4.216575 7.166718 2.940514 4.274560 17 C 1.718676 6.329081 9.533682 4.990700 5.948588 18 C 2.540310 6.336585 8.793463 4.088610 5.349919 19 C 8.188292 11.553479 12.277554 7.984609 9.145284 20 C 3.985199 7.619484 9.496123 4.762899 6.048657 21 C 4.700391 8.699377 10.845658 6.079228 7.033784 22 C 6.072945 9.922681 11.644816 6.964024 7.936010 23 C 6.758913 10.192073 11.232529 6.768064 7.978577 24 C 6.291658 9.293148 9.936080 5.616463 7.124686 25 C 4.977411 7.977643 8.996437 4.482271 6.110410 26 C 5.272021 2.370511 3.620362 2.359419 3.015910 27 C 6.427144 3.618994 2.345918 2.652814 3.658457 28 C 7.589511 4.071031 1.345600 4.035726 4.671485 29 C 7.833576 3.614200 2.349418 4.946731 5.143858 30 C 6.920614 2.343969 3.605362 4.795836 4.706525 31 C 5.607245 1.357382 4.059424 3.682316 3.678105 32 H 8.031499 6.921852 6.834297 4.789876 3.126075 33 H 6.815808 3.428432 5.047777 4.298651 2.133718 34 H 4.126726 4.773929 5.744288 0.976756 3.226569 35 H 2.845945 2.276815 6.219220 3.354606 4.119403 36 H 2.454162 7.241804 10.612196 6.053630 6.876733 37 H 4.424171 8.704518 11.368507 6.578878 7.285141 38 H 6.770027 10.780655 12.690467 7.983566 8.781603 39 H 7.115370 9.736169 9.779948 5.803419 7.450099 40 H 4.918857 7.365140 7.991760 3.636761 5.617840 41 H 6.570412 4.507546 2.585150 2.259023 3.775765 42 H 8.865250 4.503370 2.589682 5.989543 6.111272 43 H 7.355783 2.554364 4.505760 5.762298 5.433466 44 H 4.185656 2.295045 6.138845 3.358726 2.074191 45 H 3.534366 3.822511 6.767258 2.725051 2.042800 46 H 4.195644 4.643423 5.469956 2.619015 5.176616 47 H 3.435488 4.390286 6.570778 3.937689 5.960502 48 H 4.593112 3.474839 4.882224 3.363343 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424562 0.000000 9 N 9.142682 11.224963 7.628818 0.000000 10 C 1.317460 1.358414 5.728658 9.908208 0.000000 11 C 2.200894 1.318890 5.661475 11.305689 2.087221 12 C 2.438191 3.602626 3.365121 10.020801 3.475685 13 C 3.302976 4.416531 2.969015 10.004182 4.296504 14 C 4.613320 5.899420 2.476919 10.046571 5.731520 15 C 5.742055 6.935336 3.180491 10.373919 6.785917 16 C 4.721762 6.437780 1.300355 8.885933 5.991428 17 C 6.056142 8.061209 2.302755 7.749728 7.368569 18 C 5.252289 7.373519 1.381613 6.857546 6.554350 19 C 8.216996 10.357869 6.488716 1.157267 9.068116 20 C 5.625566 7.859906 2.467326 5.383989 6.844075 21 C 6.528515 8.775567 3.729653 4.825812 7.701886 22 C 7.243662 9.488806 4.874545 3.504942 8.308171 23 C 7.164703 9.371576 5.086823 2.591442 8.136712 24 C 6.349251 8.516834 4.253989 3.506255 7.324940 25 C 5.527233 7.722127 2.875680 4.827685 6.637649 26 C 4.031294 4.377951 4.429002 11.343439 4.664787 27 C 4.406015 4.487633 5.191672 11.523263 4.790806 28 C 5.488833 5.064308 6.537644 12.839370 5.638454 29 C 6.178717 5.521603 7.207366 13.921170 6.310833 30 C 5.918370 5.428844 6.683417 13.782410 6.215409 31 C 4.911742 4.875564 5.357617 12.558052 5.440443 32 H 2.098082 2.150770 6.349084 9.607354 1.080977 33 H 3.229779 2.145388 6.157777 12.253257 3.146329 34 H 3.235878 5.018515 1.929503 8.155139 4.373626 35 H 5.091606 6.135381 3.316866 10.938078 6.148663 36 H 6.930005 8.955695 3.345055 7.701093 8.226996 37 H 6.898134 9.097902 4.065634 5.629531 8.095713 38 H 8.071126 10.295290 5.830998 3.486233 9.102948 39 H 6.606408 8.662500 4.894169 3.488738 7.462032 40 H 5.122212 7.213091 2.531134 5.640912 6.210940 41 H 4.199256 4.553916 4.943586 10.726043 4.595085 42 H 7.124670 6.246280 8.280080 14.923855 7.134909 43 H 6.711369 6.097345 7.438467 14.687990 6.981551 44 H 3.264296 3.957649 4.076500 10.949303 4.120785 45 H 2.522156 4.181758 2.755618 9.193575 3.747495 46 H 5.637456 6.960738 3.005694 9.656635 6.664931 47 H 6.639162 7.924171 3.473317 10.550706 7.744965 48 H 6.092306 6.952000 4.187296 11.338688 6.995586 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387885 1.551793 0.000000 14 C 4.799273 2.544999 1.563318 0.000000 15 C 5.895765 3.918993 2.562195 1.535135 0.000000 16 C 5.460973 2.976559 2.526619 1.506870 2.481707 17 C 7.237181 4.808369 4.825887 3.916766 4.665656 18 C 6.682259 4.390942 4.276526 3.673137 4.351139 19 C 10.351921 8.950587 8.926294 8.920867 9.277187 20 C 7.385805 5.362746 5.287018 4.937540 5.489087 21 C 8.364026 6.396546 6.524330 6.143592 6.775151 22 C 9.235695 7.470965 7.588846 7.340811 7.892295 23 C 9.235490 7.660056 7.623380 7.539377 7.942150 24 C 8.358879 6.822822 6.598859 6.600134 6.884984 25 C 7.391416 5.631113 5.347243 5.240381 5.574356 26 C 3.312004 2.515357 1.525467 2.537235 2.998609 27 C 3.731060 3.582971 2.536059 3.621108 3.663296 28 C 4.390895 4.718160 3.805955 4.763974 4.653397 29 C 4.696751 5.075496 4.348072 5.118545 5.093794 30 C 4.365321 4.385766 3.844213 4.417135 4.636446 31 C 3.675482 3.103685 2.557340 3.122549 3.616541 32 H 3.130745 4.462274 5.222126 6.634955 7.636028 33 H 1.080389 2.862036 3.592717 4.875954 5.919950 34 H 4.384484 2.659767 1.930753 2.487761 3.083554 35 H 4.915116 2.739741 2.163999 1.091829 2.153636 36 H 8.160500 5.769469 5.885366 4.952579 5.662269 37 H 8.606003 6.548410 6.812625 6.305929 7.047807 38 H 10.068607 8.329358 8.548145 8.270003 8.869715 39 H 8.607394 7.279328 6.940855 7.076523 7.227966 40 H 6.849076 5.148761 4.635109 4.618614 4.803489 41 H 4.020836 3.828564 2.732591 3.865131 3.816865 42 H 5.526924 6.122382 5.430866 6.168567 6.056901 43 H 5.009382 5.062145 4.689651 5.088550 5.347405 44 H 2.724515 1.089772 2.184636 2.815750 4.227359 45 H 3.298825 1.089333 2.176865 2.736187 4.181812 46 H 6.072212 4.220914 2.782429 2.168840 1.091215 47 H 6.848096 4.711702 3.512103 2.171720 1.091911 48 H 5.883370 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027459 2.501068 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933552 3.763099 2.452553 2.418762 25 C 4.160342 3.753874 2.487029 3.717968 1.398167 26 C 3.869715 6.254577 5.763593 10.293899 6.770144 27 C 4.878027 7.244881 6.564950 10.538140 7.382443 28 C 6.127616 8.532009 7.913570 11.874384 8.759860 29 C 6.575957 8.988995 8.555621 12.916948 9.552388 30 C 5.869606 8.217456 7.963347 12.727855 9.094799 31 C 4.530671 6.859866 6.611976 11.483294 7.765741 32 H 6.776111 7.968618 7.066440 8.861410 7.144876 33 H 5.741010 7.650166 7.229978 11.269648 8.082851 34 H 2.448337 4.198275 3.183710 7.098947 3.787539 35 H 2.120209 4.266230 4.331740 9.798993 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820735 2.742281 2.723915 4.581858 2.158092 38 H 6.859419 5.066810 4.644552 2.672308 3.401577 39 H 6.183861 5.870726 4.631891 2.673248 3.401376 40 H 3.783051 4.021844 2.686339 4.590883 2.147741 41 H 4.900823 7.148291 6.294733 9.783832 6.925966 42 H 7.639238 10.054334 9.631251 13.935243 10.622326 43 H 6.509879 8.772613 8.658955 13.615403 9.865337 44 H 3.390300 5.162764 5.012894 9.863203 6.125589 45 H 2.567134 3.953414 3.546063 8.109778 4.479570 46 H 2.769494 4.793361 4.199242 8.596873 5.102582 47 H 2.685397 4.465270 4.391486 9.444832 5.586445 48 H 3.436861 5.699097 5.407458 10.257642 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034610 9.074354 9.030406 7.929618 6.722183 27 C 8.706920 9.614757 9.372735 8.158671 7.075343 28 C 10.087043 10.996349 10.732079 9.497200 8.436741 29 C 10.841952 11.850225 11.712325 10.532916 9.391949 30 C 10.318001 11.425046 11.449081 10.364573 9.136110 31 C 8.964111 10.093785 10.177019 9.143577 7.884611 32 H 7.911694 8.349646 8.073684 7.316538 6.821277 33 H 9.087927 10.044838 10.102599 9.209373 8.161406 34 H 5.111340 6.001105 5.843994 4.730829 3.544383 35 H 6.797345 8.065862 8.394496 7.543128 6.170680 36 H 2.929066 4.246122 5.260300 5.270809 4.274889 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269367 9.062960 8.689309 7.422386 6.439948 42 H 11.918765 12.916354 12.750172 11.550391 10.430804 43 H 11.041110 12.200249 12.307978 11.270252 10.009317 44 H 7.080205 8.232702 8.543671 7.774548 6.545531 45 H 5.411010 6.505197 6.800826 6.088212 4.905740 46 H 6.455762 7.444911 7.324902 6.171386 4.940104 47 H 6.781058 7.939149 8.094395 7.132339 5.818836 48 H 7.837399 8.942192 8.944732 7.837494 6.554498 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634984 5.624285 6.446000 7.207809 7.217123 33 H 3.157157 3.669742 4.074512 4.071779 3.605431 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761570 4.036352 4.988118 5.044745 4.092802 36 H 7.308939 8.320419 9.602256 10.029064 9.213595 37 H 8.333512 9.146159 10.511879 11.152753 10.504692 38 H 10.049773 10.635846 12.019137 12.842938 12.371294 39 H 8.154118 8.199401 9.485672 10.614093 10.587026 40 H 5.908086 6.144749 7.484247 8.489273 8.325874 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736724 3.983705 4.915479 4.970137 4.035683 45 H 3.460783 4.488897 5.708139 6.128152 5.421874 46 H 3.319672 3.649495 4.729396 5.435580 5.219407 47 H 4.008631 4.724913 5.635376 5.959180 5.407617 48 H 2.672430 3.194761 3.928533 4.238827 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478618 0.000000 33 H 3.111012 4.160716 0.000000 34 H 4.435242 5.004062 4.964434 0.000000 35 H 2.826504 7.126600 4.787627 3.488939 0.000000 36 H 7.858771 8.777927 8.578491 5.238602 5.210597 37 H 9.129103 8.372639 9.263816 5.639272 6.806682 38 H 11.024709 9.101952 10.881023 7.023367 8.932361 39 H 9.441587 7.363984 9.483524 5.015655 8.082007 40 H 7.132751 6.461816 7.580604 2.761130 5.632129 41 H 3.363317 5.285635 4.228087 3.181218 4.520387 42 H 3.383823 7.987945 4.836168 6.933094 6.051102 43 H 2.132349 8.003773 4.109334 6.554703 4.561180 44 H 2.796552 5.157873 2.684930 3.642905 2.565385 45 H 4.097464 4.597678 3.787432 2.557335 3.027421 46 H 4.243299 7.408115 6.250061 2.659237 3.059987 47 H 4.430734 8.591761 6.841208 3.889461 2.515437 48 H 3.071874 7.889213 5.747753 3.759639 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316759 0.000000 38 H 4.708822 2.456550 0.000000 39 H 6.282362 4.951177 4.297158 0.000000 40 H 4.743931 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819905 10.106376 7.360445 5.463414 42 H 11.090378 12.235044 13.914227 11.590668 9.507928 43 H 9.719733 11.143874 13.114570 11.545650 9.241592 44 H 6.058450 7.090668 9.037110 8.289109 6.108377 45 H 4.861909 5.513460 7.321454 6.658262 4.598164 46 H 5.801122 6.886457 8.469195 6.398352 4.060858 47 H 5.352418 6.962324 8.867704 7.551778 5.161308 48 H 6.692319 8.111156 9.929701 8.105142 5.719198 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474234 5.969118 4.509658 0.000000 45 H 4.571745 7.185849 6.067301 1.770541 0.000000 46 H 3.490884 6.389659 6.052987 4.763497 4.409061 47 H 4.893816 6.872696 5.986170 4.913113 4.827657 48 H 3.557313 5.134214 4.548552 4.419580 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752071188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3601 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1615 1398. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000000332 0.000000017 2 9 0.000000314 0.000000822 0.000000455 3 9 -0.000000067 0.000000584 0.000000089 4 8 -0.000000019 0.000000036 -0.000000066 5 7 0.000000420 -0.000000022 0.000000339 6 7 0.000000484 -0.000000421 0.000000423 7 7 0.000000548 -0.000000296 0.000000569 8 7 -0.000000153 -0.000000019 -0.000000071 9 7 -0.000000569 -0.000001596 -0.000000905 10 6 0.000000529 -0.000000468 0.000000429 11 6 0.000000665 0.000000089 0.000000586 12 6 0.000000273 0.000000091 0.000000348 13 6 0.000000052 0.000000267 0.000000166 14 6 -0.000000071 0.000000472 0.000000007 15 6 -0.000000307 0.000000622 -0.000000168 16 6 -0.000000039 0.000000218 0.000000011 17 6 -0.000000141 -0.000000035 -0.000000124 18 6 -0.000000115 -0.000000159 -0.000000345 19 6 -0.000000158 -0.000001581 -0.000000476 20 6 -0.000000255 -0.000000510 -0.000000282 21 6 -0.000000237 -0.000000686 -0.000000414 22 6 -0.000000430 -0.000000940 -0.000000430 23 6 -0.000000415 -0.000001064 -0.000000657 24 6 -0.000000369 -0.000000878 -0.000000755 25 6 -0.000000377 -0.000000581 -0.000000488 26 6 0.000000075 0.000000507 0.000000219 27 6 0.000000069 0.000000417 0.000000057 28 6 0.000000052 0.000000647 0.000000136 29 6 0.000000128 0.000000907 0.000000356 30 6 0.000000267 0.000000953 0.000000424 31 6 0.000000122 0.000000821 0.000000336 32 1 0.000000571 -0.000000726 0.000000422 33 1 0.000000615 0.000000226 0.000000678 34 1 -0.000000116 -0.000000076 -0.000000093 35 1 0.000000022 0.000000656 0.000000154 36 1 -0.000000129 -0.000000075 -0.000000156 37 1 -0.000000109 -0.000000647 -0.000000247 38 1 -0.000000236 -0.000001172 -0.000000430 39 1 -0.000000437 -0.000000985 -0.000000678 40 1 -0.000000354 -0.000000447 -0.000000446 41 1 -0.000000077 0.000000230 -0.000000019 42 1 0.000000167 0.000001052 0.000000392 43 1 0.000000332 0.000001163 0.000000572 44 1 0.000000388 0.000000323 0.000000454 45 1 0.000000283 -0.000000022 0.000000302 46 1 -0.000000393 0.000000439 -0.000000306 47 1 -0.000000398 0.000000735 -0.000000247 48 1 -0.000000288 0.000000797 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001596 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000054 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 36 83 DE= -6.41D-11 DEPred=-2.25D-11 R= 2.84D+00 Trust test= 2.84D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00253 0.00297 0.00393 0.00543 0.00685 Eigenvalues --- 0.00884 0.00988 0.01220 0.01471 0.01649 Eigenvalues --- 0.01813 0.01895 0.02027 0.02109 0.02125 Eigenvalues --- 0.02175 0.02187 0.02215 0.02219 0.02230 Eigenvalues --- 0.02238 0.02239 0.02260 0.02264 0.02274 Eigenvalues --- 0.02292 0.02299 0.02311 0.02343 0.02449 Eigenvalues --- 0.02502 0.02532 0.02754 0.03288 0.04426 Eigenvalues --- 0.04820 0.04980 0.05176 0.05383 0.05534 Eigenvalues --- 0.05613 0.05972 0.06692 0.06960 0.07305 Eigenvalues --- 0.07705 0.08495 0.08567 0.09586 0.12628 Eigenvalues --- 0.15216 0.15331 0.15756 0.15924 0.15974 Eigenvalues --- 0.15984 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16017 0.16035 0.16285 0.17352 0.17593 Eigenvalues --- 0.19124 0.19191 0.20643 0.22025 0.22134 Eigenvalues --- 0.22395 0.22812 0.23047 0.23284 0.23525 Eigenvalues --- 0.23762 0.24159 0.24569 0.24834 0.24942 Eigenvalues --- 0.25003 0.25148 0.25762 0.26003 0.26828 Eigenvalues --- 0.27341 0.29180 0.29584 0.30340 0.30667 Eigenvalues --- 0.32928 0.33682 0.34169 0.34507 0.34695 Eigenvalues --- 0.34732 0.34910 0.34995 0.35152 0.35499 Eigenvalues --- 0.35535 0.35567 0.35599 0.35610 0.35672 Eigenvalues --- 0.35818 0.35985 0.36061 0.36344 0.36607 Eigenvalues --- 0.38412 0.40004 0.40510 0.42379 0.42663 Eigenvalues --- 0.43267 0.43623 0.45526 0.46068 0.46179 Eigenvalues --- 0.46879 0.47232 0.47423 0.47585 0.47893 Eigenvalues --- 0.48496 0.49139 0.49893 0.51320 0.52012 Eigenvalues --- 0.52543 0.53037 0.54012 0.55678 0.59852 Eigenvalues --- 0.64099 0.67264 1.30326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.38662721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52603400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 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2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 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-0.00000 0.01442 D103 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.927137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977030 7.926713 6.671578 2 9 0 -1.995452 10.816328 2.821845 3 9 0 2.361752 9.384813 -0.060067 4 8 0 1.085290 8.420413 4.463540 5 7 0 1.126613 11.194089 5.091341 6 7 0 2.136292 10.915642 5.946880 7 7 0 2.712339 12.610407 4.572601 8 7 0 -0.491018 7.381833 6.489715 9 7 0 3.766949 4.254493 11.993201 10 6 0 3.059235 11.788153 5.596735 11 6 0 1.491645 12.203730 4.282790 12 6 0 -0.102490 10.427923 5.113357 13 6 0 -0.055454 9.191594 4.176692 14 6 0 -1.349974 8.337177 4.372017 15 6 0 -1.364831 7.114944 3.443272 16 6 0 -1.476359 7.878737 5.801884 17 6 0 -2.193050 7.230466 8.033365 18 6 0 -0.873624 7.014379 7.765428 19 6 0 2.984415 4.723218 11.281018 20 6 0 0.121730 6.432064 8.682927 21 6 0 -0.114360 6.373196 10.060585 22 6 0 0.817836 5.811638 10.914938 23 6 0 2.013772 5.303466 10.398961 24 6 0 2.264860 5.364423 9.025776 25 6 0 1.323542 5.925150 8.179382 26 6 0 0.066495 9.650689 2.727069 27 6 0 1.175778 9.299292 1.962180 28 6 0 1.278304 9.739973 0.654526 29 6 0 0.313151 10.529166 0.055921 30 6 0 -0.798742 10.887149 0.807630 31 6 0 -0.898466 10.445656 2.113529 32 1 0 4.014168 11.838595 6.100789 33 1 0 0.844467 12.606689 3.517267 34 1 0 0.922078 7.982225 5.321098 35 1 0 -2.207824 8.970866 4.138303 36 1 0 -2.743247 7.005131 8.934086 37 1 0 -1.027621 6.784212 10.475229 38 1 0 0.628344 5.772003 11.981168 39 1 0 3.192682 4.970716 8.627411 40 1 0 1.513007 5.967391 7.114100 41 1 0 1.952768 8.683992 2.394435 42 1 0 0.432499 10.852812 -0.970788 43 1 0 -1.588963 11.502918 0.395297 44 1 0 -0.928821 11.082235 4.836493 45 1 0 -0.243711 10.104449 6.143923 46 1 0 -0.480528 6.499503 3.616448 47 1 0 -2.253869 6.508306 3.627316 48 1 0 -1.373943 7.424052 2.396772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912618 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649905 4.233975 4.798171 0.000000 5 N 5.478392 3.878222 5.597861 2.844138 0.000000 6 N 5.966987 5.181410 6.203038 3.087243 1.352380 7 N 7.662351 5.333588 5.655881 4.496136 2.188510 8 N 2.551514 5.245222 7.419560 2.769256 4.370982 9 N 9.342704 12.663993 13.174825 9.013432 10.137309 10 C 7.245861 5.847591 6.185623 4.064758 2.084073 11 C 6.630855 4.027293 5.250123 3.809368 1.344015 12 C 4.116684 2.997531 5.824507 2.421400 1.448513 13 C 4.044748 2.870360 4.881634 1.406520 2.498770 14 C 2.846712 2.994306 5.875187 2.438405 3.848748 15 C 3.698663 3.805798 5.595812 2.957751 5.055971 16 C 1.735132 4.216578 7.166716 2.940514 4.274564 17 C 1.718676 6.329091 9.533681 4.990705 5.948612 18 C 2.540310 6.336587 8.793463 4.088611 5.349923 19 C 8.188293 11.553470 12.277556 7.984606 9.145256 20 C 3.985199 7.619483 9.496124 4.762899 6.048650 21 C 4.700389 8.699385 10.845670 6.079241 7.033805 22 C 6.072944 9.922685 11.644827 6.964035 7.936020 23 C 6.758913 10.192066 11.232530 6.768061 7.978554 24 C 6.291660 9.293131 9.936069 5.616445 7.124633 25 C 4.977413 7.977628 8.996425 4.482251 6.110360 26 C 5.272029 2.370511 3.620362 2.359419 3.015911 27 C 6.427147 3.618994 2.345917 2.652814 3.658459 28 C 7.589512 4.071031 1.345600 4.035726 4.671487 29 C 7.833580 3.614200 2.349417 4.946731 5.143860 30 C 6.920622 2.343969 3.605361 4.795836 4.706526 31 C 5.607255 1.357382 4.059425 3.682316 3.678105 32 H 8.031529 6.921852 6.834301 4.789872 3.126075 33 H 6.815841 3.428432 5.047767 4.298643 2.133718 34 H 4.126732 4.773928 5.744289 0.976756 3.226561 35 H 2.845947 2.276817 6.219219 3.354606 4.119403 36 H 2.454162 7.241817 10.612195 6.053636 6.876764 37 H 4.424168 8.704536 11.368528 6.578902 7.285191 38 H 6.770025 10.780664 12.690486 7.983583 8.781629 39 H 7.115373 9.736144 9.779927 5.803389 7.450021 40 H 4.918861 7.365116 7.991734 3.636719 5.617760 41 H 6.570413 4.507546 2.585150 2.259023 3.775768 42 H 8.865253 4.503370 2.589682 5.989543 6.111274 43 H 7.355792 2.554364 4.505760 5.762298 5.433466 44 H 4.185692 2.295042 6.138845 3.358726 2.074191 45 H 3.534401 3.822509 6.767260 2.725052 2.042800 46 H 4.195625 4.643422 5.469948 2.619016 5.176616 47 H 3.435457 4.390286 6.570771 3.937690 5.960502 48 H 4.593095 3.474837 4.882218 3.363345 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436804 6.424548 0.000000 9 N 9.142643 11.224918 7.628819 0.000000 10 C 1.317460 1.358414 5.728644 9.908161 0.000000 11 C 2.200894 1.318890 5.661463 11.305653 2.087221 12 C 2.438191 3.602627 3.365112 10.020780 3.475685 13 C 3.302977 4.416527 2.969011 10.004175 4.296502 14 C 4.613321 5.899418 2.476920 10.046574 5.731518 15 C 5.742056 6.935331 3.180502 10.373939 6.785914 16 C 4.721765 6.437782 1.300355 8.885934 5.991430 17 C 6.056166 8.061235 2.302755 7.749729 7.368594 18 C 5.252291 7.373521 1.381613 6.857547 6.554352 19 C 8.216961 10.357830 6.488717 1.157267 9.068074 20 C 5.625556 7.859895 2.467326 5.383990 6.844063 21 C 6.528538 8.775591 3.729656 4.825812 7.701910 22 C 7.243672 9.488817 4.874547 3.504942 8.308182 23 C 7.164673 9.371544 5.086824 2.591443 8.136678 24 C 6.349185 8.516765 4.253987 3.506255 7.324865 25 C 5.527172 7.722065 2.875678 4.827686 6.637582 26 C 4.031296 4.377947 4.429000 11.343434 4.664786 27 C 4.406020 4.487628 5.191670 11.523261 4.790807 28 C 5.488839 5.064304 6.537642 12.839369 5.638456 29 C 6.178722 5.521600 7.207365 13.921167 6.310835 30 C 5.918372 5.428842 6.683415 13.782404 6.215410 31 C 4.911743 4.875561 5.357614 12.558045 5.440442 32 H 2.098082 2.150770 6.349070 9.607300 1.080977 33 H 3.229779 2.145388 6.157767 12.253225 3.146329 34 H 3.235870 5.018502 1.929501 8.155135 4.373615 35 H 5.091606 6.135380 3.316865 10.938076 6.148662 36 H 6.930036 8.955730 3.345055 7.701094 8.227029 37 H 6.898188 9.097960 4.065638 5.629531 8.095772 38 H 8.071156 10.295323 5.831001 3.486233 9.102982 39 H 6.606311 8.662395 4.894167 3.488738 7.461920 40 H 5.122115 7.212994 2.531130 5.640913 6.210836 41 H 4.199263 4.553910 4.943584 10.726043 4.595085 42 H 7.124675 6.246277 8.280078 14.923853 7.134911 43 H 6.711371 6.097344 7.438465 14.687983 6.981551 44 H 3.264296 3.957650 4.076493 10.949282 4.120786 45 H 2.522156 4.181759 2.755607 9.193553 3.747496 46 H 5.637458 6.960731 3.005708 9.656661 6.664928 47 H 6.639163 7.924167 3.473330 10.550732 7.744963 48 H 6.092307 6.951993 4.187305 11.338709 6.995584 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387881 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895760 3.918994 2.562195 1.535135 0.000000 16 C 5.460976 2.976564 2.526620 1.506870 2.481706 17 C 7.237206 4.808391 4.825895 3.916766 4.665645 18 C 6.682262 4.390947 4.276528 3.673138 4.351141 19 C 10.351889 8.950569 8.926288 8.920870 9.277206 20 C 7.385797 5.362741 5.287017 4.937541 5.489096 21 C 8.364047 6.396563 6.524341 6.143596 6.775153 22 C 9.235705 7.470973 7.588853 7.340815 7.892302 23 C 9.235464 7.660041 7.623375 7.539379 7.942167 24 C 8.358821 6.822785 6.598841 6.600134 6.885007 25 C 7.391363 5.631078 5.347224 5.240380 5.574378 26 C 3.312000 2.515357 1.525467 2.537234 2.998607 27 C 3.731054 3.582973 2.536060 3.621106 3.663291 28 C 4.390891 4.718161 3.805955 4.763972 4.653391 29 C 4.696747 5.075496 4.348072 5.118544 5.093789 30 C 4.365318 4.385766 3.844212 4.417134 4.636442 31 C 3.675479 3.103684 2.557339 3.122549 3.616539 32 H 3.130745 4.462274 5.222124 6.634953 7.636026 33 H 1.080389 2.862036 3.592711 4.875952 5.919943 34 H 4.384472 2.659762 1.930753 2.487763 3.083562 35 H 4.915116 2.739741 2.163999 1.091829 2.153636 36 H 8.160533 5.769495 5.885376 4.952578 5.662255 37 H 8.606055 6.548448 6.812647 6.305934 7.047802 38 H 10.068635 8.329378 8.548159 8.270008 8.869718 39 H 8.607308 7.279274 6.940828 7.076522 7.227996 40 H 6.848992 5.148703 4.635074 4.618611 4.803520 41 H 4.020830 3.828565 2.732591 3.865128 3.816861 42 H 5.526921 6.122382 5.430866 6.168566 6.056895 43 H 5.009380 5.062145 4.689651 5.088550 5.347402 44 H 2.724517 1.089772 2.184636 2.815751 4.227359 45 H 3.298827 1.089333 2.176865 2.736187 4.181813 46 H 6.072206 4.220916 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512104 2.171721 1.091911 48 H 5.883364 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738005 6.606034 5.700286 0.000000 20 C 3.598217 2.533295 1.473644 4.226724 0.000000 21 C 4.717863 3.027456 2.501068 3.716758 1.398980 22 C 5.973237 4.402496 3.771875 2.452089 2.418960 23 C 6.320297 5.196800 4.266119 1.434176 2.792549 24 C 5.541839 4.933555 3.763099 2.452554 2.418762 25 C 4.160342 3.753876 2.487029 3.717968 1.398167 26 C 3.869716 6.254583 5.763595 10.293895 6.770144 27 C 4.878026 7.244884 6.564950 10.538139 7.382443 28 C 6.127615 8.532010 7.913570 11.874383 8.759860 29 C 6.575957 8.988998 8.555622 12.916946 9.552388 30 C 5.869607 8.217462 7.963348 12.727851 9.094798 31 C 4.530673 6.859873 6.611977 11.483288 7.765739 32 H 6.776113 7.968642 7.066441 8.861362 7.144864 33 H 5.741014 7.650191 7.229982 11.269619 8.082845 34 H 2.448339 4.198280 3.183712 7.098944 3.787538 35 H 2.120210 4.266230 4.331740 9.798992 5.703153 36 H 3.489826 1.079255 2.204844 6.597070 2.932504 37 H 4.820737 2.742274 2.723915 4.581858 2.158092 38 H 6.859421 5.066806 4.644552 2.672308 3.401577 39 H 6.183861 5.870730 4.631891 2.673249 3.401377 40 H 3.783050 4.021849 2.686340 4.590884 2.147741 41 H 4.900821 7.148292 6.294733 9.783832 6.925966 42 H 7.639237 10.054336 9.631252 13.935241 10.622326 43 H 6.509881 8.772620 8.658957 13.615397 9.865336 44 H 3.390307 5.162789 5.012900 9.863185 6.125586 45 H 2.567140 3.953441 3.546069 8.109758 4.479564 46 H 2.769493 4.793349 4.199245 8.596897 5.102594 47 H 2.685394 4.465252 4.391487 9.444856 5.586456 48 H 3.436861 5.699087 5.407460 10.257661 6.537341 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034621 9.074362 9.030402 7.929602 6.722167 27 C 8.706932 9.614767 9.372734 8.158657 7.075328 28 C 10.087054 10.996359 10.732079 9.497187 8.436728 29 C 10.841963 11.850234 11.712323 10.532902 9.391936 30 C 10.318010 11.425053 11.449078 10.364559 9.136096 31 C 8.964120 10.093791 10.177014 9.143561 7.884596 32 H 7.911719 8.349657 8.073646 7.316455 6.821205 33 H 9.087948 10.044848 10.102576 9.209321 8.161359 34 H 5.111351 6.001113 5.843991 4.730812 3.544364 35 H 6.797346 8.065862 8.394494 7.543125 6.170677 36 H 2.929060 4.246118 5.260300 5.270813 4.274893 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390394 3.867026 3.388491 2.140878 1.082823 41 H 8.269380 9.062972 8.689309 7.422372 6.439933 42 H 11.918776 12.916363 12.750171 11.550379 10.430792 43 H 11.041119 12.200255 12.307973 11.270237 10.009304 44 H 7.080221 8.232710 8.543657 7.774514 6.545500 45 H 5.411028 6.505205 6.800809 6.088173 4.905702 46 H 6.455767 7.444922 7.324924 6.171417 4.940132 47 H 6.781055 7.939153 8.094416 7.132373 5.818869 48 H 7.837403 8.942199 8.944748 7.837516 6.554518 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634984 5.624287 6.446003 7.207812 7.217124 33 H 3.157149 3.669732 4.074502 4.071770 3.605425 34 H 3.200747 3.616817 4.999348 5.880459 5.636595 35 H 2.761570 4.036352 4.988118 5.044745 4.092803 36 H 7.308946 8.320422 9.602258 10.029068 9.213602 37 H 8.333533 9.146180 10.511900 11.152772 10.504711 38 H 10.049788 10.635863 12.019154 12.842954 12.371307 39 H 8.154093 8.199377 9.485650 10.614071 10.587003 40 H 5.908056 6.144719 7.484221 8.489248 8.325850 41 H 2.145501 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736723 3.983705 4.915478 4.970136 4.035681 45 H 3.460783 4.488898 5.708140 6.128152 5.421873 46 H 3.319669 3.649489 4.729389 5.435574 5.219402 47 H 4.008628 4.724908 5.635370 5.959175 5.407614 48 H 2.672427 3.194757 3.928527 4.238821 3.853475 31 32 33 34 35 31 C 0.000000 32 H 6.478618 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435242 5.004051 4.964423 0.000000 35 H 2.826506 7.126599 4.787628 3.488940 0.000000 36 H 7.858780 8.777961 8.578524 5.238607 5.210598 37 H 9.129123 8.372702 9.263865 5.639293 6.806686 38 H 11.024721 9.101988 10.881050 7.023381 8.932363 39 H 9.441563 7.363858 9.483447 5.015629 8.082002 40 H 7.132725 6.461705 7.580529 2.761088 5.632124 41 H 3.363317 5.285636 4.228077 3.181219 4.520387 42 H 3.383823 7.987949 4.836160 6.933094 6.051102 43 H 2.132349 8.003774 4.109330 6.554703 4.561181 44 H 2.796549 5.157874 2.684933 3.642902 2.565385 45 H 4.097463 4.597679 3.787434 2.557330 3.027419 46 H 4.243296 7.408113 6.250053 2.659247 3.059987 47 H 4.430732 8.591759 6.841203 3.889469 2.515437 48 H 3.071871 7.889212 5.747745 3.759647 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316743 0.000000 38 H 4.708815 2.456550 0.000000 39 H 6.282368 4.951177 4.297158 0.000000 40 H 4.743939 4.291757 4.950672 2.470785 0.000000 41 H 8.224242 8.819927 10.106395 7.360420 5.463382 42 H 11.090381 12.235063 13.914242 11.590647 9.507905 43 H 9.719742 11.143892 13.114582 11.545627 9.241569 44 H 6.058481 7.090706 9.037130 8.289060 6.108326 45 H 4.861940 5.513502 7.321475 6.658207 4.598102 46 H 5.801106 6.886454 8.469202 6.398391 4.060898 47 H 5.352395 6.962307 8.867701 7.551824 5.161357 48 H 6.692306 8.111153 9.929706 8.105170 5.719224 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474234 5.969116 4.509655 0.000000 45 H 4.571748 7.185849 6.067300 1.770541 0.000000 46 H 3.490878 6.389652 6.052984 4.763498 4.409064 47 H 4.893812 6.872690 5.986167 4.913114 4.827658 48 H 3.557310 5.134208 4.548547 4.419578 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724440 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754131936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000000 -0.000013 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3001 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3039 2473. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000069 0.000000337 0.000000002 2 9 0.000000201 0.000000853 0.000000486 3 9 -0.000000047 0.000000598 0.000000093 4 8 -0.000000154 0.000000128 -0.000000063 5 7 0.000000478 -0.000000356 0.000000616 6 7 0.000000296 -0.000000367 0.000000200 7 7 0.000000784 -0.000000229 0.000000615 8 7 -0.000000144 -0.000000092 -0.000000318 9 7 -0.000000386 -0.000001743 -0.000000729 10 6 0.000000468 -0.000000360 0.000000485 11 6 0.000000517 0.000000038 0.000000503 12 6 0.000000353 0.000000360 0.000000328 13 6 0.000000108 0.000000038 0.000000094 14 6 -0.000000080 0.000000527 0.000000007 15 6 -0.000000336 0.000000575 -0.000000226 16 6 -0.000000213 0.000000328 -0.000000194 17 6 -0.000000036 -0.000000016 -0.000000111 18 6 -0.000000270 -0.000000229 0.000000130 19 6 -0.000000631 -0.000001267 -0.000000922 20 6 -0.000000228 -0.000000474 -0.000000498 21 6 -0.000000144 -0.000000693 -0.000000265 22 6 -0.000000237 -0.000000982 -0.000000419 23 6 -0.000000311 -0.000001138 -0.000000597 24 6 -0.000000383 -0.000000983 -0.000000511 25 6 -0.000000373 -0.000000611 -0.000000427 26 6 0.000000138 0.000000536 0.000000140 27 6 -0.000000156 0.000000507 0.000000239 28 6 0.000000137 0.000000633 0.000000072 29 6 0.000000133 0.000000897 0.000000371 30 6 0.000000117 0.000000991 0.000000488 31 6 0.000000441 0.000000632 0.000000290 32 1 0.000000564 -0.000000733 0.000000458 33 1 0.000000588 0.000000227 0.000000638 34 1 -0.000000067 -0.000000063 -0.000000131 35 1 0.000000106 0.000000592 0.000000203 36 1 -0.000000171 -0.000000041 -0.000000133 37 1 -0.000000107 -0.000000571 -0.000000232 38 1 -0.000000214 -0.000001088 -0.000000506 39 1 -0.000000527 -0.000001033 -0.000000695 40 1 -0.000000366 -0.000000515 -0.000000480 41 1 -0.000000074 0.000000248 -0.000000028 42 1 0.000000182 0.000001060 0.000000347 43 1 0.000000317 0.000001153 0.000000549 44 1 0.000000414 0.000000275 0.000000540 45 1 0.000000290 0.000000023 0.000000234 46 1 -0.000000382 0.000000455 -0.000000295 47 1 -0.000000368 0.000000761 -0.000000246 48 1 -0.000000290 0.000000810 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001743 RMS 0.000000496 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 0.000000081 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 36 84 DE= 7.05D-11 DEPred=-1.93D-11 R=-3.66D+00 Trust test=-3.66D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00261 0.00299 0.00343 0.00402 0.00694 Eigenvalues --- 0.00885 0.00975 0.01275 0.01447 0.01652 Eigenvalues --- 0.01812 0.01894 0.02009 0.02110 0.02125 Eigenvalues --- 0.02175 0.02187 0.02215 0.02218 0.02230 Eigenvalues --- 0.02236 0.02238 0.02259 0.02264 0.02273 Eigenvalues --- 0.02287 0.02299 0.02307 0.02342 0.02449 Eigenvalues --- 0.02501 0.02530 0.02768 0.03289 0.04445 Eigenvalues --- 0.04847 0.04983 0.05178 0.05410 0.05530 Eigenvalues --- 0.05612 0.05963 0.06690 0.06962 0.07246 Eigenvalues --- 0.07350 0.08488 0.08550 0.09576 0.12619 Eigenvalues --- 0.15195 0.15329 0.15763 0.15913 0.15969 Eigenvalues --- 0.15981 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16022 0.16036 0.16267 0.17313 0.17570 Eigenvalues --- 0.18994 0.19226 0.20401 0.22001 0.22071 Eigenvalues --- 0.22281 0.22735 0.23040 0.23324 0.23560 Eigenvalues --- 0.23774 0.24163 0.24535 0.24805 0.24943 Eigenvalues --- 0.25002 0.25144 0.25755 0.25996 0.26810 Eigenvalues --- 0.27565 0.29155 0.29580 0.30367 0.30747 Eigenvalues --- 0.32929 0.33668 0.34126 0.34539 0.34690 Eigenvalues --- 0.34726 0.34924 0.35024 0.35202 0.35497 Eigenvalues --- 0.35538 0.35569 0.35604 0.35610 0.35666 Eigenvalues --- 0.35814 0.35987 0.36074 0.36333 0.36607 Eigenvalues --- 0.38634 0.40036 0.40509 0.42371 0.42722 Eigenvalues --- 0.43323 0.43742 0.45511 0.46097 0.46168 Eigenvalues --- 0.46907 0.47271 0.47428 0.47603 0.47907 Eigenvalues --- 0.48476 0.49043 0.50011 0.51344 0.51976 Eigenvalues --- 0.52525 0.53043 0.54026 0.55600 0.59896 Eigenvalues --- 0.64056 0.67211 1.30420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.59750589D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40335 0.59665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 0.00000 2.18692 R16 2.04275 0.00000 -0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 -0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 -0.00000 0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 -0.00000 0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 0.00000 2.11179 A5 2.26132 -0.00000 -0.00000 0.00000 -0.00000 2.26132 A6 1.79111 0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 -0.00000 0.00000 -0.00000 1.78787 A8 1.96081 0.00000 -0.00000 0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 0.00000 -0.00000 1.91600 A20 1.89689 0.00000 -0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 0.00000 -0.00000 0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 -0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A28 1.93295 -0.00000 -0.00000 0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90820 0.00000 0.00000 -0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 -0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14092 0.00000 0.00000 -0.00000 0.00000 2.14093 A41 2.15871 -0.00000 -0.00000 0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 -0.00000 -0.00000 -0.00000 1.92825 A43 2.10984 -0.00000 0.00000 -0.00000 0.00000 2.10984 A44 2.24489 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10769 0.00000 -0.00000 0.00000 -0.00000 2.10768 A52 2.09779 -0.00000 -0.00000 -0.00000 -0.00000 2.09779 A53 2.07757 -0.00000 0.00000 -0.00000 0.00000 2.07757 A54 2.08974 -0.00000 -0.00000 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0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 -0.00000 0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 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 0.000019 0.000004 NO Predicted change in Energy=-3.008909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977022 7.926733 6.671585 2 9 0 -1.995456 10.816316 2.821836 3 9 0 2.361764 9.384821 -0.060060 4 8 0 1.085293 8.420420 4.463544 5 7 0 1.126603 11.194097 5.091341 6 7 0 2.136280 10.915655 5.946884 7 7 0 2.712323 12.610424 4.572608 8 7 0 -0.491016 7.381828 6.489714 9 7 0 3.766943 4.254464 11.993191 10 6 0 3.059219 11.788172 5.596743 11 6 0 1.491632 12.203740 4.282792 12 6 0 -0.102497 10.427925 5.113354 13 6 0 -0.055454 9.191595 4.176692 14 6 0 -1.349971 8.337173 4.372016 15 6 0 -1.364820 7.114938 3.443275 16 6 0 -1.476356 7.878738 5.801884 17 6 0 -2.193043 7.230486 8.033373 18 6 0 -0.873620 7.014385 7.765431 19 6 0 2.984411 4.723196 11.281010 20 6 0 0.121733 6.432064 8.682927 21 6 0 -0.114344 6.373219 10.060588 22 6 0 0.817849 5.811654 10.914939 23 6 0 2.013771 5.303452 10.398955 24 6 0 2.264846 5.364386 9.025767 25 6 0 1.323529 5.925121 8.179376 26 6 0 0.066497 9.650688 2.727068 27 6 0 1.175784 9.299297 1.962183 28 6 0 1.278312 9.739976 0.654528 29 6 0 0.313156 10.529163 0.055920 30 6 0 -0.798741 10.887140 0.807624 31 6 0 -0.898466 10.445649 2.113524 32 1 0 4.014149 11.838619 6.100801 33 1 0 0.844455 12.606695 3.517266 34 1 0 0.922079 7.982228 5.321100 35 1 0 -2.207823 8.970858 4.138298 36 1 0 -2.743238 7.005161 8.934097 37 1 0 -1.027593 6.784258 10.475236 38 1 0 0.628368 5.772036 11.981171 39 1 0 3.192655 4.970655 8.627398 40 1 0 1.512984 5.967345 7.114092 41 1 0 1.952776 8.684001 2.394442 42 1 0 0.432505 10.852807 -0.970790 43 1 0 -1.588965 11.502904 0.395288 44 1 0 -0.928830 11.082234 4.836487 45 1 0 -0.243719 10.104453 6.143921 46 1 0 -0.480515 6.499501 3.616454 47 1 0 -2.253856 6.508297 3.627318 48 1 0 -1.373932 7.424044 2.396774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912610 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649901 4.233975 4.798171 0.000000 5 N 5.478373 3.878225 5.597860 2.844138 0.000000 6 N 5.966967 5.181413 6.203038 3.087243 1.352380 7 N 7.662331 5.333593 5.655884 4.496138 2.188510 8 N 2.551514 5.245225 7.419560 2.769258 4.370987 9 N 9.342703 12.664000 13.174823 9.013435 10.137329 10 C 7.245840 5.847594 6.185625 4.064760 2.084073 11 C 6.630836 4.027298 5.250123 3.809369 1.344015 12 C 4.116666 2.997532 5.824505 2.421400 1.448513 13 C 4.044741 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994305 5.875189 2.438405 3.848748 15 C 3.698674 3.805797 5.595816 2.957751 5.055971 16 C 1.735132 4.216577 7.166718 2.940514 4.274561 17 C 1.718676 6.329087 9.533681 4.990702 5.948597 18 C 2.540310 6.336587 8.793463 4.088610 5.349920 19 C 8.188292 11.553477 12.277553 7.984608 9.145273 20 C 3.985199 7.619485 9.496122 4.762898 6.048654 21 C 4.700391 8.699382 10.845662 6.079233 7.033792 22 C 6.072945 9.922684 11.644819 6.964028 7.936014 23 C 6.758913 10.192072 11.232528 6.768063 7.978568 24 C 6.291659 9.293142 9.936073 5.616455 7.124664 25 C 4.977411 7.977637 8.996431 4.482263 6.110389 26 C 5.272025 2.370511 3.620362 2.359418 3.015911 27 C 6.427146 3.618994 2.345918 2.652814 3.658458 28 C 7.589512 4.071031 1.345600 4.035726 4.671487 29 C 7.833578 3.614200 2.349418 4.946731 5.143860 30 C 6.920618 2.343969 3.605362 4.795836 4.706527 31 C 5.607250 1.357382 4.059424 3.682316 3.678107 32 H 8.031508 6.921855 6.834304 4.789874 3.126075 33 H 6.815824 3.428436 5.047768 4.298644 2.133718 34 H 4.126728 4.773929 5.744288 0.976756 3.226564 35 H 2.845946 2.276815 6.219220 3.354606 4.119402 36 H 2.454162 7.241811 10.612196 6.053632 6.876745 37 H 4.424170 8.704527 11.368515 6.578887 7.285161 38 H 6.770026 10.780661 12.690474 7.983573 8.781614 39 H 7.115371 9.736160 9.779937 5.803407 7.450067 40 H 4.918859 7.365130 7.991748 3.636743 5.617807 41 H 6.570412 4.507546 2.585150 2.259023 3.775766 42 H 8.865252 4.503370 2.589682 5.989543 6.111275 43 H 7.355788 2.554364 4.505760 5.762298 5.433469 44 H 4.185674 2.295044 6.138844 3.358726 2.074191 45 H 3.534379 3.822510 6.767259 2.725052 2.042800 46 H 4.195636 4.643421 5.469952 2.619016 5.176615 47 H 3.435475 4.390285 6.570776 3.937690 5.960502 48 H 4.593104 3.474836 4.882223 3.363345 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436809 6.424554 0.000000 9 N 9.142666 11.224943 7.628819 0.000000 10 C 1.317460 1.358414 5.728650 9.908187 0.000000 11 C 2.200894 1.318890 5.661469 11.305674 2.087221 12 C 2.438190 3.602626 3.365118 10.020796 3.475684 13 C 3.302977 4.416529 2.969013 10.004180 4.296504 14 C 4.613320 5.899419 2.476920 10.046573 5.731519 15 C 5.742056 6.935334 3.180496 10.373928 6.785916 16 C 4.721761 6.437780 1.300355 8.885934 5.991427 17 C 6.056149 8.061218 2.302755 7.749729 7.368576 18 C 5.252287 7.373517 1.381613 6.857547 6.554348 19 C 8.216981 10.357851 6.488716 1.157267 9.068097 20 C 5.625559 7.859899 2.467326 5.383990 6.844066 21 C 6.528522 8.775574 3.729654 4.825812 7.701892 22 C 7.243663 9.488808 4.874546 3.504942 8.308172 23 C 7.164689 9.371561 5.086824 2.591443 8.136695 24 C 6.349223 8.516803 4.253988 3.506255 7.324907 25 C 5.527207 7.722099 2.875679 4.827686 6.637619 26 C 4.031297 4.377951 4.429001 11.343437 4.664789 27 C 4.406020 4.487632 5.191671 11.523262 4.790809 28 C 5.488840 5.064308 6.537643 12.839369 5.638459 29 C 6.178723 5.521605 7.207365 13.921168 6.310839 30 C 5.918374 5.428847 6.683416 13.782408 6.215414 31 C 4.911745 4.875566 5.357616 12.558050 5.440446 32 H 2.098082 2.150770 6.349075 9.607329 1.080977 33 H 3.229779 2.145388 6.157772 12.253244 3.146329 34 H 3.235874 5.018507 1.929502 8.155138 4.373620 35 H 5.091605 6.135381 3.316866 10.938077 6.148662 36 H 6.930014 8.955708 3.345055 7.701094 8.227006 37 H 6.898152 9.097923 4.065636 5.629531 8.095733 38 H 8.071136 10.295301 5.830999 3.486233 9.102958 39 H 6.606368 8.662454 4.894168 3.488738 7.461984 40 H 5.122172 7.213048 2.531132 5.640913 6.210895 41 H 4.199262 4.553912 4.943584 10.726042 4.595087 42 H 7.124676 6.246283 8.280079 14.923854 7.134916 43 H 6.711373 6.097350 7.438467 14.687988 6.981556 44 H 3.264296 3.957650 4.076499 10.949298 4.120785 45 H 2.522155 4.181758 2.755615 9.193571 3.747495 46 H 5.637458 6.960734 3.005700 9.656646 6.664930 47 H 6.639162 7.924169 3.473322 10.550716 7.744965 48 H 6.092308 6.951998 4.187300 11.338697 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387883 1.551793 0.000000 14 C 4.799272 2.544999 1.563318 0.000000 15 C 5.895762 3.918993 2.562195 1.535135 0.000000 16 C 5.460974 2.976562 2.526619 1.506870 2.481707 17 C 7.237191 4.808379 4.825891 3.916766 4.665651 18 C 6.682260 4.390945 4.276527 3.673138 4.351140 19 C 10.351907 8.950582 8.926293 8.920869 9.277195 20 C 7.385801 5.362745 5.287018 4.937540 5.489091 21 C 8.364034 6.396555 6.524335 6.143594 6.775152 22 C 9.235699 7.470970 7.588850 7.340813 7.892298 23 C 9.235478 7.660052 7.623379 7.539378 7.942157 24 C 8.358854 6.822809 6.598852 6.600134 6.884993 25 C 7.391393 5.631100 5.347235 5.240381 5.574365 26 C 3.312003 2.515357 1.525467 2.537235 2.998608 27 C 3.731056 3.582972 2.536059 3.621107 3.663294 28 C 4.390893 4.718160 3.805955 4.763974 4.653394 29 C 4.696750 5.075496 4.348072 5.118545 5.093791 30 C 4.365322 4.385766 3.844213 4.417135 4.636443 31 C 3.675484 3.103685 2.557340 3.122549 3.616539 32 H 3.130745 4.462273 5.222126 6.634954 7.636028 33 H 1.080389 2.862036 3.592713 4.875953 5.919946 34 H 4.384476 2.659765 1.930753 2.487762 3.083558 35 H 4.915117 2.739740 2.163999 1.091829 2.153636 36 H 8.160514 5.769481 5.885370 4.952578 5.662263 37 H 8.606024 6.548427 6.812634 6.305931 7.047805 38 H 10.068618 8.329369 8.548151 8.270006 8.869716 39 H 8.607357 7.279308 6.940844 7.076522 7.227978 40 H 6.849039 5.148739 4.635095 4.618612 4.803502 41 H 4.020831 3.828564 2.732591 3.865130 3.816865 42 H 5.526924 6.122382 5.430866 6.168567 6.056898 43 H 5.009385 5.062145 4.689651 5.088550 5.347402 44 H 2.724517 1.089772 2.184636 2.815751 4.227359 45 H 3.298826 1.089333 2.176865 2.736186 4.181812 46 H 6.072208 4.220915 2.782429 2.168840 1.091215 47 H 6.848094 4.711702 3.512103 2.171721 1.091911 48 H 5.883368 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598217 2.533295 1.473643 4.226724 0.000000 21 C 4.717863 3.027458 2.501068 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320297 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933553 3.763099 2.452554 2.418762 25 C 4.160342 3.753875 2.487029 3.717968 1.398167 26 C 3.869716 6.254580 5.763594 10.293898 6.770144 27 C 4.878026 7.244882 6.564950 10.538139 7.382442 28 C 6.127616 8.532010 7.913570 11.874383 8.759860 29 C 6.575957 8.988997 8.555622 12.916947 9.552388 30 C 5.869606 8.217459 7.963348 12.727854 9.094799 31 C 4.530672 6.859869 6.611977 11.483293 7.765741 32 H 6.776109 7.968623 7.066436 8.861387 7.144866 33 H 5.741012 7.650178 7.229980 11.269636 8.082849 34 H 2.448337 4.198277 3.183710 7.098946 3.787538 35 H 2.120210 4.266230 4.331740 9.798993 5.703153 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820736 2.742278 2.723915 4.581858 2.158092 38 H 6.859420 5.066808 4.644552 2.672308 3.401577 39 H 6.183861 5.870727 4.631891 2.673249 3.401377 40 H 3.783050 4.021846 2.686339 4.590883 2.147741 41 H 4.900822 7.148291 6.294732 9.783831 6.925965 42 H 7.639238 10.054335 9.631251 13.935242 10.622326 43 H 6.509881 8.772617 8.658957 13.615402 9.865337 44 H 3.390305 5.162778 5.012899 9.863199 6.125591 45 H 2.567136 3.953426 3.546067 8.109775 4.479570 46 H 2.769494 4.793356 4.199244 8.596883 5.102588 47 H 2.685395 4.465262 4.391486 9.444841 5.586449 48 H 3.436861 5.699093 5.407459 10.257650 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034615 9.074357 9.030404 7.929612 6.722176 27 C 8.706925 9.614761 9.372734 8.158665 7.075336 28 C 10.087047 10.996353 10.732078 9.497193 8.436735 29 C 10.841957 11.850229 11.712324 10.532909 9.391943 30 C 10.318005 11.425049 11.449080 10.364567 9.136104 31 C 8.964116 10.093789 10.177018 9.143571 7.884605 32 H 7.911698 8.349645 8.073664 7.316501 6.821244 33 H 9.087936 10.044843 10.102589 9.209350 8.161385 34 H 5.111344 6.001108 5.843993 4.730822 3.544375 35 H 6.797345 8.065862 8.394495 7.543127 6.170679 36 H 2.929064 4.246120 5.260300 5.270811 4.274890 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269371 9.062964 8.689308 7.422379 6.439941 42 H 11.918770 12.916357 12.750171 11.550385 10.430798 43 H 11.041115 12.200252 12.307976 11.270246 10.009312 44 H 7.080215 8.232709 8.543669 7.774537 6.545521 45 H 5.411019 6.505204 6.800823 6.088199 4.905728 46 H 6.455765 7.444916 7.324911 6.171399 4.940116 47 H 6.781056 7.939150 8.094403 7.132352 5.818849 48 H 7.837401 8.942195 8.944739 7.837503 6.554506 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634987 5.624290 6.446007 7.207817 7.217129 33 H 3.157151 3.669734 4.074503 4.071773 3.605429 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761571 4.036353 4.988119 5.044746 4.092803 36 H 7.308943 8.320420 9.602257 10.029066 9.213599 37 H 8.333521 9.146167 10.511887 11.152761 10.504701 38 H 10.049780 10.635853 12.019144 12.842945 12.371301 39 H 8.154107 8.199390 9.485662 10.614083 10.587016 40 H 5.908073 6.144736 7.484235 8.489262 8.325863 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736723 3.983704 4.915477 4.970136 4.035681 45 H 3.460783 4.488897 5.708139 6.128152 5.421873 46 H 3.319670 3.649492 4.729392 5.435576 5.219403 47 H 4.008630 4.724911 5.635374 5.959178 5.407615 48 H 2.672429 3.194760 3.928531 4.238824 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478622 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004056 4.964427 0.000000 35 H 2.826505 7.126599 4.787629 3.488939 0.000000 36 H 7.858776 8.777936 8.578507 5.238603 5.210597 37 H 9.129112 8.372659 9.263837 5.639280 6.806684 38 H 11.024715 9.101961 10.881036 7.023373 8.932362 39 H 9.441578 7.363930 9.483490 5.015645 8.082005 40 H 7.132740 6.461768 7.580571 2.761113 5.632127 41 H 3.363317 5.285639 4.228077 3.181218 4.520388 42 H 3.383823 7.987954 4.836163 6.933094 6.051103 43 H 2.132349 8.003779 4.109335 6.554703 4.561181 44 H 2.796550 5.157873 2.684933 3.642904 2.565385 45 H 4.097463 4.597677 3.787433 2.557334 3.027418 46 H 4.243296 7.408115 6.250055 2.659242 3.059987 47 H 4.430733 8.591760 6.841206 3.889465 2.515438 48 H 3.071872 7.889215 5.747748 3.759644 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316753 0.000000 38 H 4.708820 2.456550 0.000000 39 H 6.282364 4.951177 4.297158 0.000000 40 H 4.743934 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819913 10.106383 7.360433 5.463400 42 H 11.090380 12.235052 13.914234 11.590658 9.507918 43 H 9.719738 11.143883 13.114576 11.545640 9.241582 44 H 6.058466 7.090687 9.037122 8.289092 6.108358 45 H 4.861922 5.513479 7.321466 6.658243 4.598141 46 H 5.801116 6.886456 8.469198 6.398368 4.060874 47 H 5.352408 6.962317 8.867703 7.551796 5.161328 48 H 6.692314 8.111155 9.929703 8.105153 5.719209 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474233 5.969116 4.509656 0.000000 45 H 4.571747 7.185849 6.067300 1.770541 0.000000 46 H 3.490882 6.389655 6.052984 4.763498 4.409063 47 H 4.893815 6.872693 5.986168 4.913114 4.827657 48 H 3.557314 5.134211 4.548548 4.419579 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724439 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752357050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000000 0.000008 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 2389 2211. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 48. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2409 2231. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000166 0.000000334 0.000000017 2 9 0.000000309 0.000000824 0.000000459 3 9 -0.000000054 0.000000580 0.000000078 4 8 -0.000000042 0.000000063 -0.000000055 5 7 0.000000435 -0.000000112 0.000000451 6 7 0.000000348 -0.000000314 0.000000324 7 7 0.000000721 -0.000000261 0.000000595 8 7 -0.000000213 0.000000034 -0.000000123 9 7 -0.000000407 -0.000001688 -0.000000759 10 6 0.000000549 -0.000000480 0.000000436 11 6 0.000000542 -0.000000033 0.000000600 12 6 0.000000349 0.000000175 0.000000350 13 6 0.000000046 0.000000266 0.000000140 14 6 -0.000000065 0.000000480 -0.000000003 15 6 -0.000000306 0.000000615 -0.000000172 16 6 0.000000078 0.000000162 0.000000084 17 6 -0.000000160 -0.000000043 -0.000000115 18 6 -0.000000102 -0.000000139 -0.000000420 19 6 -0.000000700 -0.000001260 -0.000000963 20 6 -0.000000258 -0.000000507 -0.000000312 21 6 -0.000000195 -0.000000732 -0.000000293 22 6 -0.000000144 -0.000001067 -0.000000521 23 6 -0.000000273 -0.000001146 -0.000000526 24 6 -0.000000402 -0.000000903 -0.000000422 25 6 -0.000000284 -0.000000620 -0.000000478 26 6 0.000000100 0.000000497 0.000000204 27 6 0.000000037 0.000000432 0.000000070 28 6 0.000000030 0.000000647 0.000000168 29 6 0.000000154 0.000000900 0.000000340 30 6 0.000000254 0.000000968 0.000000416 31 6 0.000000148 0.000000788 0.000000371 32 1 0.000000569 -0.000000717 0.000000423 33 1 0.000000599 0.000000241 0.000000636 34 1 -0.000000113 -0.000000095 -0.000000089 35 1 0.000000019 0.000000652 0.000000152 36 1 -0.000000151 -0.000000078 -0.000000144 37 1 -0.000000139 -0.000000635 -0.000000249 38 1 -0.000000256 -0.000001152 -0.000000495 39 1 -0.000000493 -0.000000954 -0.000000692 40 1 -0.000000362 -0.000000442 -0.000000463 41 1 -0.000000082 0.000000235 -0.000000030 42 1 0.000000165 0.000001053 0.000000388 43 1 0.000000324 0.000001167 0.000000567 44 1 0.000000388 0.000000309 0.000000466 45 1 0.000000280 -0.000000020 0.000000277 46 1 -0.000000396 0.000000442 -0.000000306 47 1 -0.000000396 0.000000732 -0.000000249 48 1 -0.000000286 0.000000799 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000061 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 36 85 DE= -2.50D-11 DEPred=-3.01D-11 R= 8.31D-01 Trust test= 8.31D-01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00290 0.00395 0.00566 0.00648 Eigenvalues --- 0.00881 0.00978 0.01217 0.01450 0.01651 Eigenvalues --- 0.01813 0.01895 0.02026 0.02108 0.02125 Eigenvalues --- 0.02175 0.02187 0.02213 0.02217 0.02230 Eigenvalues --- 0.02235 0.02238 0.02260 0.02264 0.02274 Eigenvalues --- 0.02290 0.02299 0.02305 0.02342 0.02448 Eigenvalues --- 0.02501 0.02532 0.02743 0.03289 0.04436 Eigenvalues --- 0.04774 0.04957 0.05175 0.05354 0.05534 Eigenvalues --- 0.05613 0.05952 0.06690 0.06929 0.07240 Eigenvalues --- 0.07711 0.08496 0.08573 0.09590 0.12599 Eigenvalues --- 0.14970 0.15329 0.15731 0.15910 0.15970 Eigenvalues --- 0.15981 0.15999 0.16001 0.16004 0.16011 Eigenvalues --- 0.16014 0.16035 0.16285 0.17329 0.17576 Eigenvalues --- 0.18931 0.19105 0.20231 0.21883 0.22041 Eigenvalues --- 0.22152 0.22895 0.23054 0.23265 0.23465 Eigenvalues --- 0.23773 0.24158 0.24556 0.24824 0.24939 Eigenvalues --- 0.25004 0.25154 0.25761 0.26007 0.26809 Eigenvalues --- 0.27285 0.29177 0.29590 0.30338 0.30700 Eigenvalues --- 0.32927 0.33677 0.34164 0.34492 0.34695 Eigenvalues --- 0.34722 0.34898 0.34989 0.35166 0.35502 Eigenvalues --- 0.35534 0.35569 0.35599 0.35609 0.35665 Eigenvalues --- 0.35816 0.35996 0.36065 0.36339 0.36613 Eigenvalues --- 0.38391 0.40102 0.40503 0.42392 0.42661 Eigenvalues --- 0.43267 0.43603 0.45254 0.46061 0.46172 Eigenvalues --- 0.46877 0.47238 0.47452 0.47590 0.47884 Eigenvalues --- 0.48488 0.49107 0.49877 0.51280 0.51965 Eigenvalues --- 0.52486 0.53033 0.54010 0.55573 0.59839 Eigenvalues --- 0.63941 0.67206 1.30265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-8.48522821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00571200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90099 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86450 -0.00000 0.00000 -0.00000 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0.01442 D103 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.420711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977045 7.926673 6.671566 2 9 0 -1.995453 10.816343 2.821850 3 9 0 2.361733 9.384799 -0.060074 4 8 0 1.085282 8.420415 4.463540 5 7 0 1.126624 11.194079 5.091349 6 7 0 2.136281 10.915632 5.946915 7 7 0 2.712389 12.610351 4.572604 8 7 0 -0.491020 7.381847 6.489717 9 7 0 3.766969 4.254542 11.993204 10 6 0 3.059250 11.788114 5.596764 11 6 0 1.491693 12.203691 4.282780 12 6 0 -0.102490 10.427929 5.113356 13 6 0 -0.055460 9.191600 4.176693 14 6 0 -1.349983 8.337186 4.372019 15 6 0 -1.364848 7.114958 3.443269 16 6 0 -1.476366 7.878738 5.801883 17 6 0 -2.193062 7.230427 8.033351 18 6 0 -0.873629 7.014371 7.765422 19 6 0 2.984430 4.723257 11.281020 20 6 0 0.121730 6.432068 8.682924 21 6 0 -0.114374 6.373173 10.060578 22 6 0 0.817827 5.811625 10.914933 23 6 0 2.013782 5.303493 10.398961 24 6 0 2.264884 5.364477 9.025780 25 6 0 1.323560 5.925191 8.179384 26 6 0 0.066488 9.650693 2.727069 27 6 0 1.175766 9.299288 1.962177 28 6 0 1.278291 9.739967 0.654522 29 6 0 0.313141 10.529167 0.055920 30 6 0 -0.798747 10.887157 0.807632 31 6 0 -0.898470 10.445665 2.113532 32 1 0 4.014174 11.838551 6.100835 33 1 0 0.844538 12.606643 3.517233 34 1 0 0.922071 7.982232 5.321101 35 1 0 -2.207832 8.970879 4.138310 36 1 0 -2.743261 7.005070 8.934066 37 1 0 -1.027650 6.784159 10.475218 38 1 0 0.628324 5.771968 11.981160 39 1 0 3.192720 4.970800 8.627420 40 1 0 1.513036 5.967454 7.114105 41 1 0 1.952754 8.683984 2.394431 42 1 0 0.432487 10.852811 -0.970790 43 1 0 -1.588966 11.502931 0.395301 44 1 0 -0.928811 11.082251 4.836485 45 1 0 -0.243721 10.104458 6.143922 46 1 0 -0.480547 6.499512 3.616440 47 1 0 -2.253888 6.508323 3.627314 48 1 0 -1.373962 7.424069 2.396770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912639 0.000000 3 F 8.714566 5.416629 0.000000 4 O 4.649910 4.233975 4.798171 0.000000 5 N 5.478423 3.878231 5.597871 2.844129 0.000000 6 N 5.967001 5.181420 6.203080 3.087250 1.352381 7 N 7.662385 5.333608 5.655868 4.496102 2.188510 8 N 2.551514 5.245220 7.419554 2.769250 4.370963 9 N 9.342704 12.663983 13.174815 9.013423 10.137268 10 C 7.245880 5.847607 6.185650 4.064744 2.084074 11 C 6.630897 4.027311 5.250095 3.809333 1.344015 12 C 4.116717 2.997528 5.824508 2.421400 1.448514 13 C 4.044760 2.870359 4.881634 1.406520 2.498768 14 C 2.846711 2.994307 5.875184 2.438406 3.848747 15 C 3.698643 3.805795 5.595802 2.957754 5.055970 16 C 1.735132 4.216583 7.166713 2.940514 4.274565 17 C 1.718676 6.329106 9.533678 4.990708 5.948632 18 C 2.540310 6.336591 8.793458 4.088609 5.349920 19 C 8.188293 11.553463 12.277547 7.984597 9.145218 20 C 3.985199 7.619483 9.496118 4.762894 6.048634 21 C 4.700389 8.699391 10.845672 6.079244 7.033808 22 C 6.072944 9.922688 11.644827 6.964036 7.936013 23 C 6.758913 10.192060 11.232522 6.768053 7.978521 24 C 6.291661 9.293119 9.936052 5.616427 7.124581 25 C 4.977414 7.977617 8.996408 4.482233 6.110313 26 C 5.272038 2.370511 3.620361 2.359419 3.015916 27 C 6.427150 3.618994 2.345917 2.652814 3.658465 28 C 7.589514 4.071031 1.345600 4.035726 4.671497 29 C 7.833586 3.614200 2.349417 4.946731 5.143871 30 C 6.920633 2.343969 3.605361 4.795836 4.706537 31 C 5.607269 1.357382 4.059425 3.682316 3.678114 32 H 8.031542 6.921868 6.834344 4.789864 3.126076 33 H 6.815895 3.428452 5.047701 4.298600 2.133718 34 H 4.126735 4.773927 5.744290 0.976756 3.226544 35 H 2.845952 2.276819 6.219219 3.354607 4.119405 36 H 2.454162 7.241836 10.612192 6.053639 6.876792 37 H 4.424167 8.704550 11.368537 6.578913 7.285214 38 H 6.770024 10.780671 12.690491 7.983589 8.781633 39 H 7.115374 9.736126 9.779902 5.803364 7.449950 40 H 4.918863 7.365098 7.991707 3.636687 5.617693 41 H 6.570412 4.507546 2.585150 2.259024 3.775770 42 H 8.865257 4.503370 2.589682 5.989544 6.111286 43 H 7.355806 2.554364 4.505760 5.762298 5.433479 44 H 4.185744 2.295035 6.138837 3.358725 2.074192 45 H 3.534432 3.822500 6.767265 2.725057 2.042800 46 H 4.195603 4.643419 5.469936 2.619020 5.176613 47 H 3.435425 4.390285 6.570761 3.937693 5.960501 48 H 4.593078 3.474833 4.882209 3.363350 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436776 6.424516 0.000000 9 N 9.142586 11.224838 7.628819 0.000000 10 C 1.317460 1.358414 5.728610 9.908079 0.000000 11 C 2.200894 1.318890 5.661439 11.305596 2.087221 12 C 2.438190 3.602627 3.365106 10.020765 3.475685 13 C 3.302984 4.416514 2.969006 10.004166 4.296499 14 C 4.613320 5.899410 2.476921 10.046574 5.731513 15 C 5.742062 6.935316 3.180511 10.373953 6.785910 16 C 4.721756 6.437776 1.300355 8.885934 5.991419 17 C 6.056168 8.061253 2.302755 7.749729 7.368599 18 C 5.252273 7.373507 1.381612 6.857547 6.554330 19 C 8.216907 10.357756 6.488717 1.157267 9.067998 20 C 5.625523 7.859862 2.467326 5.383990 6.844022 21 C 6.528523 8.775582 3.729656 4.825812 7.701890 22 C 7.243647 9.488792 4.874547 3.504942 8.308148 23 C 7.164624 9.371482 5.086824 2.591443 8.136610 24 C 6.349116 8.516674 4.253987 3.506255 7.324772 25 C 5.527109 7.721986 2.875677 4.827685 6.637500 26 C 4.031318 4.377941 4.428995 11.343424 4.664798 27 C 4.406052 4.487614 5.191665 11.523251 4.790824 28 C 5.488876 5.064297 6.537637 12.839358 5.638482 29 C 6.178755 5.521608 7.207360 13.921156 6.310865 30 C 5.918398 5.428857 6.683411 13.782394 6.215436 31 C 4.911762 4.875572 5.357611 12.558035 5.440462 32 H 2.098083 2.150770 6.349032 9.607201 1.080977 33 H 3.229779 2.145388 6.157749 12.253174 3.146329 34 H 3.235859 5.018463 1.929495 8.155126 4.373587 35 H 5.091605 6.135385 3.316864 10.938074 6.148663 36 H 6.930043 8.955760 3.345054 7.701093 8.227042 37 H 6.898193 9.097982 4.065639 5.629531 8.095779 38 H 8.071141 10.295315 5.831002 3.486233 9.102962 39 H 6.606225 8.662274 4.894166 3.488737 7.461801 40 H 5.122035 7.212889 2.531128 5.640912 6.210732 41 H 4.199296 4.553882 4.943578 10.726033 4.595095 42 H 7.124711 6.246288 8.280074 14.923842 7.134945 43 H 6.711394 6.097368 7.438463 14.687973 6.981580 44 H 3.264293 3.957658 4.076497 10.949274 4.120788 45 H 2.522147 4.181762 2.755602 9.193544 3.747492 46 H 5.637466 6.960707 3.005719 9.656679 6.664920 47 H 6.639165 7.924155 3.473342 10.550752 7.744957 48 H 6.092319 6.951981 4.187312 11.338722 6.995585 11 12 13 14 15 11 C 0.000000 12 C 2.526778 0.000000 13 C 3.387865 1.551792 0.000000 14 C 4.799265 2.545000 1.563319 0.000000 15 C 5.895745 3.918994 2.562196 1.535135 0.000000 16 C 5.460976 2.976572 2.526623 1.506870 2.481704 17 C 7.237234 4.808418 4.825904 3.916765 4.665632 18 C 6.682259 4.390955 4.276529 3.673137 4.351140 19 C 10.351837 8.950555 8.926281 8.920870 9.277219 20 C 7.385777 5.362741 5.287015 4.937541 5.489101 21 C 8.364051 6.396577 6.524347 6.143597 6.775153 22 C 9.235695 7.470980 7.588856 7.340816 7.892307 23 C 9.235420 7.660031 7.623369 7.539379 7.942178 24 C 8.358751 6.822761 6.598826 6.600133 6.885024 25 C 7.391302 5.631056 5.347210 5.240380 5.574393 26 C 3.311985 2.515356 1.525467 2.537233 2.998603 27 C 3.731027 3.582974 2.536060 3.621104 3.663285 28 C 4.390869 4.718162 3.805954 4.763969 4.653382 29 C 4.696739 5.075496 4.348071 5.118542 5.093781 30 C 4.365321 4.385764 3.844212 4.417134 4.636436 31 C 3.675482 3.103682 2.557339 3.122549 3.616535 32 H 3.130745 4.462274 5.222125 6.634948 7.636024 33 H 1.080389 2.862039 3.592688 4.875946 5.919921 34 H 4.384437 2.659758 1.930752 2.487766 3.083571 35 H 4.915122 2.739740 2.164000 1.091829 2.153636 36 H 8.160572 5.769528 5.885386 4.952577 5.662238 37 H 8.606086 6.548477 6.812660 6.305936 7.047796 38 H 10.068640 8.329393 8.548166 8.270010 8.869719 39 H 8.607212 7.279238 6.940807 7.076521 7.228019 40 H 6.848906 5.148666 4.635050 4.618609 4.803542 41 H 4.020793 3.828567 2.732592 3.865126 3.816855 42 H 5.526915 6.122382 5.430865 6.168564 6.056887 43 H 5.009393 5.062143 4.689650 5.088550 5.347396 44 H 2.724528 1.089772 2.184635 2.815759 4.227363 45 H 3.298832 1.089333 2.176865 2.736184 4.181813 46 H 6.072182 4.220918 2.782430 2.168840 1.091215 47 H 6.848082 4.711703 3.512104 2.171721 1.091911 48 H 5.883349 4.244956 2.833855 2.176228 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431750 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738005 6.606034 5.700286 0.000000 20 C 3.598217 2.533295 1.473644 4.226724 0.000000 21 C 4.717863 3.027454 2.501069 3.716758 1.398980 22 C 5.973237 4.402495 3.771875 2.452088 2.418959 23 C 6.320297 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933555 3.763099 2.452554 2.418762 25 C 4.160342 3.753877 2.487030 3.717968 1.398167 26 C 3.869716 6.254589 5.763594 10.293887 6.770141 27 C 4.878024 7.244884 6.564947 10.538130 7.382438 28 C 6.127612 8.532010 7.913566 11.874374 8.759855 29 C 6.575956 8.989001 8.555620 12.916937 9.552385 30 C 5.869608 8.217469 7.963349 12.727842 9.094796 31 C 4.530675 6.859882 6.611979 11.483280 7.765738 32 H 6.776099 7.968639 7.066412 8.861270 7.144814 33 H 5.741020 7.650231 7.229987 11.269575 8.082833 34 H 2.448339 4.198281 3.183708 7.098936 3.787533 35 H 2.120210 4.266232 4.331740 9.798990 5.703152 36 H 3.489826 1.079255 2.204844 6.597068 2.932503 37 H 4.820738 2.742272 2.723915 4.581858 2.158092 38 H 6.859421 5.066805 4.644553 2.672308 3.401577 39 H 6.183861 5.870731 4.631892 2.673248 3.401377 40 H 3.783049 4.021850 2.686340 4.590883 2.147741 41 H 4.900818 7.148289 6.294728 9.783823 6.925960 42 H 7.639236 10.054339 9.631249 13.935233 10.622322 43 H 6.509883 8.772630 8.658959 13.615389 9.865335 44 H 3.390326 5.162832 5.012920 9.863179 6.125597 45 H 2.567145 3.953470 3.546080 8.109752 4.479569 46 H 2.769491 4.793334 4.199244 8.596914 5.102602 47 H 2.685392 4.465232 4.391485 9.444875 5.586463 48 H 3.436860 5.699076 5.407459 10.257674 6.537346 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398118 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034625 9.074363 9.030395 7.929587 6.722152 27 C 8.706935 9.614768 9.372726 8.158640 7.075312 28 C 10.087056 10.996360 10.732071 9.497170 8.436712 29 C 10.841966 11.850235 11.712316 10.532887 9.391922 30 C 10.318015 11.425055 11.449071 10.364545 9.136083 31 C 8.964125 10.093793 10.177008 9.143547 7.884584 32 H 7.911689 8.349611 8.073564 7.316349 6.821113 33 H 9.087961 10.044847 10.102540 9.209259 8.161306 34 H 5.111353 6.001113 5.843983 4.730797 3.544347 35 H 6.797346 8.065862 8.394493 7.543122 6.170675 36 H 2.929056 4.246115 5.260298 5.270813 4.274893 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154603 3.402741 3.867858 39 H 3.867488 3.402913 2.153819 1.083767 2.146010 40 H 3.390394 3.867026 3.388491 2.140878 1.082823 41 H 8.269382 9.062972 8.689301 7.422355 6.439915 42 H 11.918779 12.916364 12.750163 11.550364 10.430778 43 H 11.041124 12.200257 12.307967 11.270224 10.009292 44 H 7.080245 8.232726 8.543655 7.774498 6.545488 45 H 5.411045 6.505217 6.800805 6.088155 4.905685 46 H 6.455769 7.444929 7.324939 6.171438 4.940152 47 H 6.781053 7.939157 8.094432 7.132399 5.818893 48 H 7.837404 8.942204 8.944759 7.837531 6.554531 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374773 2.713855 2.389297 1.382113 32 H 5.635002 5.624314 6.446040 7.207852 7.217157 33 H 3.157113 3.669674 4.074443 4.071729 3.605407 34 H 3.200748 3.616818 4.999348 5.880459 5.636595 35 H 2.761572 4.036353 4.988118 5.044747 4.092805 36 H 7.308954 8.320423 9.602259 10.029073 9.213612 37 H 8.333545 9.146190 10.511909 11.152784 10.504724 38 H 10.049794 10.635869 12.019159 12.842960 12.371314 39 H 8.154071 8.199353 9.485626 10.614049 10.586982 40 H 5.908032 6.144692 7.484195 8.489226 8.325829 41 H 2.145501 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736716 3.983698 4.915469 4.970126 4.035671 45 H 3.460783 4.488902 5.708142 6.128152 5.421869 46 H 3.319664 3.649481 4.729378 5.435565 5.219395 47 H 4.008625 4.724902 5.635362 5.959167 5.407609 48 H 2.672423 3.194751 3.928518 4.238812 3.853467 31 32 33 34 35 31 C 0.000000 32 H 6.478641 0.000000 33 H 3.110994 4.160716 0.000000 34 H 4.435242 5.004026 4.964386 0.000000 35 H 2.826508 7.126598 4.787638 3.488941 0.000000 36 H 7.858793 8.777964 8.578578 5.238608 5.210601 37 H 9.129135 8.372700 9.263907 5.639301 6.806687 38 H 11.024728 9.101957 10.881065 7.023385 8.932363 39 H 9.441543 7.363723 9.483358 5.015608 8.081999 40 H 7.132705 6.461593 7.580450 2.761057 5.632121 41 H 3.363318 5.285658 4.228012 3.181220 4.520387 42 H 3.383823 7.987993 4.836121 6.933095 6.051103 43 H 2.132349 8.003808 4.109329 6.554703 4.561183 44 H 2.796540 5.157874 2.684951 3.642902 2.565392 45 H 4.097458 4.597674 3.787444 2.557332 3.027410 46 H 4.243291 7.408108 6.250020 2.659260 3.059987 47 H 4.430729 8.591754 6.841190 3.889478 2.515437 48 H 3.071866 7.889217 5.747717 3.759657 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.316738 0.000000 38 H 4.708811 2.456550 0.000000 39 H 6.282368 4.951177 4.297158 0.000000 40 H 4.743940 4.291757 4.950672 2.470785 0.000000 41 H 8.224240 8.819936 10.106400 7.360395 5.463352 42 H 11.090385 12.235074 13.914248 11.590625 9.507882 43 H 9.719756 11.143905 13.114588 11.545607 9.241550 44 H 6.058531 7.090746 9.037154 8.289032 6.108300 45 H 4.861975 5.513534 7.321494 6.658178 4.598071 46 H 5.801086 6.886449 8.469206 6.398419 4.060926 47 H 5.352369 6.962294 8.867700 7.551859 5.161392 48 H 6.692292 8.111149 9.929708 8.105191 5.719242 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969105 4.509645 0.000000 45 H 4.571754 7.185849 6.067294 1.770542 0.000000 46 H 3.490870 6.389642 6.052977 4.763502 4.409069 47 H 4.893806 6.872681 5.986162 4.913120 4.827658 48 H 3.557306 5.134198 4.548540 4.419578 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772171 1.768360 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301516 0.0724443 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4761252221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000007 -0.000018 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3270 3010. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2783 368. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 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 0.000000087 0.000000331 0.000000083 2 9 0.000000035 0.000000912 0.000000571 3 9 -0.000000079 0.000000611 0.000000180 4 8 -0.000000267 0.000000354 -0.000000197 5 7 0.000000668 -0.000000756 0.000000996 6 7 0.000000300 -0.000000817 -0.000000028 7 7 0.000000839 -0.000000447 0.000000614 8 7 -0.000000131 -0.000000153 -0.000000624 9 7 -0.000000162 -0.000001904 -0.000000492 10 6 0.000000245 0.000000223 0.000000471 11 6 0.000000471 0.000000451 0.000000271 12 6 0.000000421 0.000000954 0.000000331 13 6 0.000000114 -0.000000813 0.000000179 14 6 -0.000000094 0.000000785 -0.000000159 15 6 -0.000000445 0.000000462 -0.000000335 16 6 -0.000000134 0.000000360 -0.000000353 17 6 0.000000266 -0.000000060 -0.000000091 18 6 -0.000000526 -0.000000340 0.000000828 19 6 -0.000001002 -0.000001014 -0.000001288 20 6 -0.000000237 -0.000000404 -0.000000868 21 6 -0.000000135 -0.000000716 -0.000000129 22 6 -0.000000462 -0.000000890 -0.000000268 23 6 0.000000050 -0.000001332 -0.000000569 24 6 -0.000000255 -0.000001089 -0.000000416 25 6 -0.000000541 -0.000000460 -0.000000417 26 6 0.000000178 0.000000652 0.000000058 27 6 -0.000000338 0.000000559 0.000000420 28 6 0.000000326 0.000000687 -0.000000328 29 6 0.000000070 0.000000852 0.000000563 30 6 -0.000000057 0.000001028 0.000000627 31 6 0.000000734 0.000000547 -0.000000106 32 1 0.000000527 -0.000000842 0.000000516 33 1 0.000000573 0.000000183 0.000000730 34 1 -0.000000128 -0.000000049 -0.000000147 35 1 0.000000275 0.000000523 0.000000273 36 1 -0.000000275 0.000000038 -0.000000152 37 1 -0.000000063 -0.000000595 -0.000000235 38 1 -0.000000213 -0.000001047 -0.000000539 39 1 -0.000000581 -0.000001030 -0.000000721 40 1 -0.000000332 -0.000000572 -0.000000466 41 1 -0.000000042 0.000000199 0.000000004 42 1 0.000000228 0.000001062 0.000000296 43 1 0.000000357 0.000001121 0.000000567 44 1 0.000000412 0.000000203 0.000000680 45 1 0.000000236 0.000000059 0.000000226 46 1 -0.000000311 0.000000468 -0.000000248 47 1 -0.000000297 0.000000839 -0.000000238 48 1 -0.000000302 0.000000865 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000778 RMS 0.000000174 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 36 86 DE= 5.73D-11 DEPred=-3.42D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00265 0.00300 0.00366 0.00397 0.00693 Eigenvalues --- 0.00880 0.00970 0.01253 0.01436 0.01650 Eigenvalues --- 0.01813 0.01895 0.01991 0.02110 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02217 0.02230 Eigenvalues --- 0.02234 0.02238 0.02259 0.02264 0.02273 Eigenvalues --- 0.02284 0.02299 0.02306 0.02341 0.02447 Eigenvalues --- 0.02500 0.02531 0.02769 0.03289 0.04442 Eigenvalues --- 0.04847 0.05006 0.05181 0.05408 0.05530 Eigenvalues --- 0.05612 0.05962 0.06684 0.06950 0.07189 Eigenvalues --- 0.07362 0.08489 0.08565 0.09586 0.12611 Eigenvalues --- 0.15025 0.15267 0.15734 0.15905 0.15965 Eigenvalues --- 0.15986 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16021 0.16037 0.16256 0.17332 0.17499 Eigenvalues --- 0.18631 0.19213 0.20215 0.21664 0.22036 Eigenvalues --- 0.22262 0.22758 0.23042 0.23341 0.23549 Eigenvalues --- 0.23793 0.24162 0.24539 0.24800 0.24944 Eigenvalues --- 0.25001 0.25153 0.25748 0.25982 0.26790 Eigenvalues --- 0.27550 0.29158 0.29582 0.30389 0.30776 Eigenvalues --- 0.32940 0.33663 0.34120 0.34537 0.34689 Eigenvalues --- 0.34719 0.34926 0.35007 0.35213 0.35499 Eigenvalues --- 0.35536 0.35569 0.35602 0.35608 0.35665 Eigenvalues --- 0.35819 0.35994 0.36079 0.36331 0.36606 Eigenvalues --- 0.38714 0.40088 0.40579 0.42369 0.42731 Eigenvalues --- 0.43333 0.43708 0.45279 0.46070 0.46162 Eigenvalues --- 0.46898 0.47261 0.47455 0.47600 0.47896 Eigenvalues --- 0.48463 0.49009 0.49955 0.51318 0.51923 Eigenvalues --- 0.52501 0.53041 0.54042 0.55507 0.59879 Eigenvalues --- 0.63883 0.67155 1.30533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.17066241D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34197 0.65803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 0.00000 -0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 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R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26133 -0.00000 -0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 -0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 -0.00000 0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12450 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 -0.00000 0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 -0.00000 -0.00000 1.91600 A20 1.89689 -0.00000 -0.00000 -0.00000 -0.00000 1.89689 A21 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 -0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 -0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A28 1.93295 -0.00000 -0.00000 -0.00000 -0.00000 1.93295 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 -0.00000 -0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 -0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 -0.00000 0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 -0.00000 -0.00000 -0.00000 1.98318 A40 2.14092 -0.00000 0.00000 -0.00000 0.00000 2.14092 A41 2.15871 0.00000 -0.00000 0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 -0.00000 0.00000 -0.00000 1.92825 A43 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A47 2.20662 0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10769 A52 2.09779 -0.00000 -0.00000 -0.00000 -0.00000 2.09779 A53 2.07757 -0.00000 0.00000 -0.00000 0.00000 2.07757 A54 2.08974 -0.00000 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2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 -0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 -0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 -0.00000 -0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 -0.00000 -0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 -0.00000 -0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14235 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11357 0.00000 0.00001 0.00000 0.00001 3.11358 D3 0.00692 -0.00000 -0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 -0.00000 0.00000 -3.11407 D5 1.25991 -0.00000 0.00001 0.00000 0.00001 1.25992 D6 -0.84860 0.00000 0.00001 0.00000 0.00001 -0.84859 D7 -2.94680 -0.00000 0.00001 -0.00000 0.00001 -2.94679 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11696 0.00000 0.00001 0.00000 0.00001 3.11698 D10 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00203 D11 -3.13520 0.00000 0.00000 -0.00000 0.00000 -3.13520 D12 -3.11482 -0.00000 -0.00001 -0.00000 -0.00001 -3.11484 D13 0.03520 -0.00000 -0.00001 -0.00000 -0.00001 0.03518 D14 -1.56593 0.00000 0.00001 0.00000 0.00001 -1.56591 D15 2.57478 -0.00000 0.00001 0.00000 0.00001 2.57479 D16 0.53457 0.00000 0.00001 0.00000 0.00001 0.53459 D17 1.54398 0.00000 0.00002 0.00000 0.00003 1.54400 D18 -0.59851 -0.00000 0.00002 0.00000 0.00003 -0.59848 D19 -2.63871 0.00000 0.00003 0.00000 0.00003 -2.63868 D20 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D21 3.13438 -0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13543 -0.00000 -0.00000 -0.00000 -0.00000 -3.13543 D24 0.00179 -0.00000 -0.00000 -0.00000 -0.00000 0.00179 D25 3.13459 -0.00000 -0.00000 -0.00000 -0.00000 3.13458 D26 -0.00713 -0.00000 -0.00000 -0.00000 -0.00000 -0.00713 D27 -3.12024 -0.00000 -0.00001 -0.00000 -0.00001 -3.12025 D28 0.01279 0.00000 0.00000 0.00000 0.00000 0.01279 D29 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D30 0.91991 -0.00000 0.00001 -0.00000 0.00001 0.91992 D31 3.03581 -0.00000 0.00001 -0.00000 0.00001 3.03582 D32 -1.12895 0.00000 0.00001 -0.00000 0.00001 -1.12895 D33 3.04687 0.00000 0.00001 -0.00000 0.00001 3.04688 D34 -1.12042 0.00000 0.00001 -0.00000 0.00001 -1.12041 D35 0.99800 0.00000 0.00001 -0.00000 0.00001 0.99801 D36 -1.14584 -0.00000 0.00001 -0.00000 0.00001 -1.14584 D37 0.97006 -0.00000 0.00001 -0.00000 0.00001 0.97006 D38 3.08848 0.00000 0.00001 -0.00000 0.00001 3.08848 D39 -1.05191 -0.00000 0.00000 -0.00000 0.00000 -1.05190 D40 1.07795 0.00000 0.00000 -0.00000 0.00000 1.07795 D41 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13992 D42 3.12061 -0.00000 0.00000 -0.00000 0.00000 3.12061 D43 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0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 -0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.300219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977029 7.926715 6.671580 2 9 0 -1.995456 10.816323 2.821838 3 9 0 2.361756 9.384815 -0.060064 4 8 0 1.085289 8.420418 4.463542 5 7 0 1.126610 11.194090 5.091343 6 7 0 2.136279 10.915646 5.946895 7 7 0 2.712344 12.610401 4.572610 8 7 0 -0.491017 7.381834 6.489715 9 7 0 3.766952 4.254488 11.993194 10 6 0 3.059228 11.788153 5.596753 11 6 0 1.491652 12.203724 4.282789 12 6 0 -0.102495 10.427927 5.113354 13 6 0 -0.055456 9.191596 4.176692 14 6 0 -1.349976 8.337178 4.372017 15 6 0 -1.364832 7.114945 3.443272 16 6 0 -1.476359 7.878738 5.801884 17 6 0 -2.193048 7.230469 8.033367 18 6 0 -0.873623 7.014381 7.765429 19 6 0 2.984418 4.723214 11.281013 20 6 0 0.121733 6.432066 8.682926 21 6 0 -0.114353 6.373203 10.060585 22 6 0 0.817843 5.811643 10.914937 23 6 0 2.013775 5.303465 10.398957 24 6 0 2.264859 5.364416 9.025771 25 6 0 1.323540 5.925145 8.179379 26 6 0 0.066494 9.650689 2.727067 27 6 0 1.175779 9.299294 1.962181 28 6 0 1.278307 9.739973 0.654526 29 6 0 0.313152 10.529163 0.055919 30 6 0 -0.798743 10.887144 0.807625 31 6 0 -0.898468 10.445653 2.113525 32 1 0 4.014155 11.838596 6.100817 33 1 0 0.844483 12.606678 3.517256 34 1 0 0.922076 7.982230 5.321100 35 1 0 -2.207826 8.970866 4.138303 36 1 0 -2.743244 7.005135 8.934089 37 1 0 -1.027611 6.784224 10.475231 38 1 0 0.628354 5.772012 11.981167 39 1 0 3.192677 4.970704 8.627405 40 1 0 1.513003 5.967382 7.114096 41 1 0 1.952769 8.683996 2.394439 42 1 0 0.432501 10.852808 -0.970791 43 1 0 -1.588965 11.502911 0.395290 44 1 0 -0.928824 11.082240 4.836485 45 1 0 -0.243722 10.104455 6.143920 46 1 0 -0.480527 6.499506 3.616447 47 1 0 -2.253868 6.508306 3.627318 48 1 0 -1.373946 7.424053 2.396772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912620 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649903 4.233975 4.798170 0.000000 5 N 5.478388 3.878229 5.597862 2.844134 0.000000 6 N 5.966975 5.181417 6.203051 3.087245 1.352380 7 N 7.662346 5.333601 5.655880 4.496128 2.188510 8 N 2.551514 5.245224 7.419559 2.769255 4.370979 9 N 9.342703 12.663996 13.174819 9.013432 10.137309 10 C 7.245850 5.847601 6.185635 4.064756 2.084073 11 C 6.630855 4.027305 5.250115 3.809358 1.344015 12 C 4.116682 2.997532 5.824506 2.421400 1.448513 13 C 4.044747 2.870360 4.881634 1.406520 2.498770 14 C 2.846712 2.994305 5.875189 2.438405 3.848747 15 C 3.698665 3.805794 5.595814 2.957752 5.055971 16 C 1.735132 4.216580 7.166717 2.940513 4.274561 17 C 1.718676 6.329094 9.533681 4.990704 5.948607 18 C 2.540310 6.336589 8.793461 4.088610 5.349918 19 C 8.188292 11.553474 12.277550 7.984604 9.145255 20 C 3.985199 7.619485 9.496121 4.762897 6.048646 21 C 4.700390 8.699387 10.845666 6.079237 7.033797 22 C 6.072945 9.922688 11.644822 6.964031 7.936014 23 C 6.758913 10.192069 11.232525 6.768060 7.978552 24 C 6.291659 9.293135 9.936065 5.616446 7.124636 25 C 4.977412 7.977631 8.996423 4.482253 6.110362 26 C 5.272030 2.370511 3.620362 2.359418 3.015914 27 C 6.427147 3.618994 2.345918 2.652814 3.658460 28 C 7.589514 4.071031 1.345600 4.035726 4.671490 29 C 7.833582 3.614200 2.349418 4.946731 5.143864 30 C 6.920624 2.343969 3.605362 4.795836 4.706532 31 C 5.607257 1.357382 4.059424 3.682316 3.678111 32 H 8.031515 6.921862 6.834319 4.789872 3.126075 33 H 6.815846 3.428444 5.047746 4.298630 2.133718 34 H 4.126729 4.773928 5.744288 0.976756 3.226557 35 H 2.845947 2.276817 6.219222 3.354606 4.119402 36 H 2.454162 7.241820 10.612195 6.053634 6.876758 37 H 4.424169 8.704538 11.368523 6.578897 7.285179 38 H 6.770026 10.780666 12.690479 7.983579 8.781620 39 H 7.115372 9.736149 9.779924 5.803393 7.450027 40 H 4.918860 7.365120 7.991733 3.636724 5.617767 41 H 6.570412 4.507546 2.585150 2.259023 3.775766 42 H 8.865255 4.503370 2.589682 5.989543 6.111279 43 H 7.355795 2.554364 4.505760 5.762298 5.433474 44 H 4.185697 2.295042 6.138840 3.358725 2.074191 45 H 3.534394 3.822507 6.767261 2.725055 2.042800 46 H 4.195627 4.643418 5.469946 2.619017 5.176614 47 H 3.435459 4.390283 6.570774 3.937691 5.960501 48 H 4.593095 3.474831 4.882223 3.363349 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436797 6.424541 0.000000 9 N 9.142640 11.224908 7.628819 0.000000 10 C 1.317460 1.358414 5.728636 9.908151 0.000000 11 C 2.200894 1.318890 5.661459 11.305649 2.087221 12 C 2.438190 3.602626 3.365115 10.020787 3.475684 13 C 3.302980 4.416526 2.969011 10.004177 4.296503 14 C 4.613319 5.899417 2.476920 10.046574 5.731517 15 C 5.742058 6.935330 3.180502 10.373938 6.785916 16 C 4.721758 6.437778 1.300355 8.885934 5.991423 17 C 6.056152 8.061227 2.302755 7.749729 7.368580 18 C 5.252280 7.373512 1.381613 6.857547 6.554339 19 C 8.216956 10.357819 6.488716 1.157267 9.068063 20 C 5.625545 7.859885 2.467326 5.383989 6.844049 21 C 6.528521 8.775576 3.729655 4.825812 7.701889 22 C 7.243657 9.488802 4.874547 3.504942 8.308162 23 C 7.164667 9.371533 5.086824 2.591442 8.136665 24 C 6.349186 8.516759 4.253988 3.506255 7.324861 25 C 5.527172 7.722060 2.875678 4.827685 6.637577 26 C 4.031305 4.377950 4.429000 11.343434 4.664794 27 C 4.406030 4.487628 5.191669 11.523258 4.790816 28 C 5.488852 5.064307 6.537641 12.839365 5.638468 29 C 6.178734 5.521609 7.207364 13.921165 6.310850 30 C 5.918383 5.428854 6.683415 13.782404 6.215424 31 C 4.911752 4.875571 5.357615 12.558047 5.440454 32 H 2.098082 2.150770 6.349059 9.607285 1.080977 33 H 3.229779 2.145388 6.157765 12.253221 3.146329 34 H 3.235868 5.018493 1.929499 8.155134 4.373609 35 H 5.091603 6.135382 3.316865 10.938076 6.148662 36 H 6.930020 8.955722 3.345055 7.701094 8.227014 37 H 6.898165 9.097941 4.065638 5.629530 8.095746 38 H 8.071137 10.295305 5.831001 3.486233 9.102958 39 H 6.606319 8.662393 4.894167 3.488738 7.461922 40 H 5.122124 7.212993 2.531131 5.640912 6.210839 41 H 4.199272 4.553904 4.943582 10.726039 4.595091 42 H 7.124688 6.246287 8.280078 14.923850 7.134927 43 H 6.711382 6.097360 7.438466 14.687984 6.981567 44 H 3.264295 3.957652 4.076500 10.949292 4.120786 45 H 2.522153 4.181759 2.755612 9.193565 3.747493 46 H 5.637460 6.960727 3.005708 9.656659 6.664928 47 H 6.639163 7.924166 3.473329 10.550728 7.744963 48 H 6.092312 6.951995 4.187305 11.338708 6.995589 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387878 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895758 3.918994 2.562195 1.535135 0.000000 16 C 5.460975 2.976565 2.526620 1.506870 2.481706 17 C 7.237204 4.808391 4.825895 3.916766 4.665646 18 C 6.682258 4.390949 4.276528 3.673138 4.351142 19 C 10.351884 8.950575 8.926289 8.920870 9.277204 20 C 7.385792 5.362745 5.287017 4.937541 5.489096 21 C 8.364039 6.396564 6.524340 6.143596 6.775154 22 C 9.235697 7.470975 7.588853 7.340815 7.892303 23 C 9.235459 7.660047 7.623376 7.539379 7.942166 24 C 8.358819 6.822794 6.598844 6.600134 6.885006 25 C 7.391361 5.631086 5.347227 5.240381 5.574376 26 C 3.311999 2.515356 1.525467 2.537235 2.998606 27 C 3.731047 3.582972 2.536060 3.621107 3.663293 28 C 4.390886 4.718160 3.805955 4.763973 4.653392 29 C 4.696749 5.075496 4.348072 5.118545 5.093788 30 C 4.365325 4.385766 3.844213 4.417135 4.636440 31 C 3.675486 3.103685 2.557340 3.122549 3.616537 32 H 3.130745 4.462273 5.222127 6.634952 7.636028 33 H 1.080389 2.862036 3.592706 4.875951 5.919939 34 H 4.384464 2.659763 1.930753 2.487763 3.083564 35 H 4.915118 2.739739 2.163999 1.091829 2.153636 36 H 8.160531 5.769495 5.885375 4.952578 5.662256 37 H 8.606044 6.548445 6.812644 6.305934 7.047804 38 H 10.068626 8.329378 8.548157 8.270008 8.869719 39 H 8.607308 7.279286 6.940832 7.076522 7.227993 40 H 6.848994 5.148715 4.635079 4.618612 4.803518 41 H 4.020819 3.828564 2.732591 3.865129 3.816864 42 H 5.526923 6.122382 5.430866 6.168567 6.056895 43 H 5.009391 5.062145 4.689651 5.088550 5.347399 44 H 2.724520 1.089771 2.184636 2.815754 4.227360 45 H 3.298827 1.089333 2.176866 2.736185 4.181812 46 H 6.072200 4.220916 2.782428 2.168840 1.091215 47 H 6.848091 4.711702 3.512103 2.171721 1.091911 48 H 5.883363 4.244956 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598217 2.533295 1.473644 4.226723 0.000000 21 C 4.717863 3.027456 2.501069 3.716757 1.398980 22 C 5.973237 4.402497 3.771875 2.452088 2.418960 23 C 6.320297 5.196799 4.266119 1.434175 2.792549 24 C 5.541839 4.933554 3.763099 2.452553 2.418762 25 C 4.160342 3.753876 2.487029 3.717968 1.398167 26 C 3.869716 6.254583 5.763595 10.293895 6.770144 27 C 4.878026 7.244883 6.564949 10.538136 7.382441 28 C 6.127615 8.532011 7.913570 11.874380 8.759859 29 C 6.575958 8.988999 8.555622 12.916943 9.552387 30 C 5.869608 8.217464 7.963349 12.727851 9.094799 31 C 4.530674 6.859874 6.611978 11.483289 7.765741 32 H 6.776104 7.968624 7.066425 8.861346 7.144845 33 H 5.741015 7.650194 7.229982 11.269616 8.082843 34 H 2.448337 4.198277 3.183709 7.098943 3.787537 35 H 2.120210 4.266230 4.331740 9.798992 5.703153 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820737 2.742276 2.723915 4.581858 2.158092 38 H 6.859421 5.066807 4.644552 2.672308 3.401577 39 H 6.183860 5.870729 4.631891 2.673248 3.401376 40 H 3.783050 4.021848 2.686340 4.590883 2.147741 41 H 4.900821 7.148290 6.294731 9.783828 6.925963 42 H 7.639238 10.054338 9.631252 13.935239 10.622325 43 H 6.509882 8.772622 8.658958 13.615398 9.865337 44 H 3.390313 5.162796 5.012907 9.863195 6.125594 45 H 2.567139 3.953439 3.546071 8.109769 4.479571 46 H 2.769494 4.793351 4.199246 8.596896 5.102595 47 H 2.685394 4.465253 4.391486 9.444852 5.586454 48 H 3.436861 5.699088 5.407460 10.257660 6.537341 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034619 9.074360 9.030402 7.929604 6.722168 27 C 8.706929 9.614764 9.372731 8.158656 7.075328 28 C 10.087051 10.996356 10.732076 9.497185 8.436727 29 C 10.841961 11.850232 11.712322 10.532902 9.391936 30 C 10.318010 11.425052 11.449078 10.364560 9.136097 31 C 8.964120 10.093792 10.177016 9.143564 7.884599 32 H 7.911692 8.349631 8.073629 7.316448 6.821198 33 H 9.087944 10.044844 10.102573 9.209320 8.161358 34 H 5.111348 6.001110 5.843990 4.730814 3.544366 35 H 6.797346 8.065862 8.394495 7.543125 6.170677 36 H 2.929062 4.246119 5.260300 5.270813 4.274892 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867858 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867026 3.388491 2.140878 1.082823 41 H 8.269375 9.062967 8.689305 7.422370 6.439931 42 H 11.918774 12.916360 12.750169 11.550378 10.430791 43 H 11.041120 12.200256 12.307974 11.270239 10.009306 44 H 7.080228 8.232717 8.543666 7.774526 6.545511 45 H 5.411030 6.505210 6.800819 6.088187 4.905715 46 H 6.455769 7.444923 7.324923 6.171415 4.940131 47 H 6.781055 7.939153 8.094413 7.132369 5.818865 48 H 7.837403 8.942200 8.944748 7.837515 6.554517 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634994 5.624300 6.446020 7.207831 7.217141 33 H 3.157141 3.669715 4.074485 4.071761 3.605425 34 H 3.200747 3.616817 4.999347 5.880458 5.636595 35 H 2.761572 4.036354 4.988121 5.044748 4.092805 36 H 7.308947 8.320421 9.602258 10.029069 9.213604 37 H 8.333530 9.146176 10.511896 11.152770 10.504710 38 H 10.049785 10.635858 12.019149 12.842951 12.371307 39 H 8.154095 8.199377 9.485649 10.614071 10.587004 40 H 5.908059 6.144721 7.484221 8.489249 8.325852 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983701 4.915474 4.970132 4.035678 45 H 3.460783 4.488899 5.708140 6.128152 5.421872 46 H 3.319666 3.649488 4.729387 5.435571 5.219398 47 H 4.008629 4.724910 5.635372 5.959176 5.407613 48 H 2.672427 3.194760 3.928530 4.238821 3.853472 31 32 33 34 35 31 C 0.000000 32 H 6.478631 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004046 4.964413 0.000000 35 H 2.826507 7.126597 4.787632 3.488939 0.000000 36 H 7.858782 8.777940 8.578528 5.238604 5.210598 37 H 9.129122 8.372669 9.263861 5.639287 6.806685 38 H 11.024721 9.101957 10.881046 7.023377 8.932363 39 H 9.441566 7.363859 9.483446 5.015632 8.082003 40 H 7.132728 6.461707 7.580530 2.761094 5.632125 41 H 3.363317 5.285646 4.228056 3.181218 4.520389 42 H 3.383823 7.987970 4.836151 6.933094 6.051105 43 H 2.132349 8.003792 4.109336 6.554703 4.561183 44 H 2.796547 5.157873 2.684938 3.642904 2.565386 45 H 4.097462 4.597676 3.787436 2.557335 3.027413 46 H 4.243292 7.408114 6.250044 2.659249 3.059987 47 H 4.430731 8.591758 6.841201 3.889469 2.515438 48 H 3.071868 7.889218 5.747739 3.759650 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316748 0.000000 38 H 4.708817 2.456550 0.000000 39 H 6.282367 4.951177 4.297158 0.000000 40 H 4.743937 4.291757 4.950672 2.470785 0.000000 41 H 8.224241 8.819921 10.106388 7.360420 5.463383 42 H 11.090382 12.235061 13.914239 11.590646 9.507905 43 H 9.719745 11.143892 13.114582 11.545629 9.241571 44 H 6.058487 7.090710 9.037135 8.289073 6.108339 45 H 4.861938 5.513499 7.321478 6.658224 4.598119 46 H 5.801109 6.886457 8.469203 6.398387 4.060895 47 H 5.352396 6.962309 8.867702 7.551817 5.161351 48 H 6.692307 8.111154 9.929707 8.105168 5.719223 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969112 4.509652 0.000000 45 H 4.571749 7.185849 6.067298 1.770541 0.000000 46 H 3.490878 6.389649 6.052979 4.763499 4.409065 47 H 4.893814 6.872691 5.986166 4.913116 4.827656 48 H 3.557316 5.134208 4.548543 4.419577 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724440 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754524251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000004 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1109 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2783 368. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000005 0.000000337 0.000000018 2 9 0.000000290 0.000000816 0.000000454 3 9 -0.000000027 0.000000590 0.000000067 4 8 -0.000000065 0.000000087 -0.000000034 5 7 0.000000404 -0.000000207 0.000000517 6 7 0.000000321 -0.000000286 0.000000273 7 7 0.000000812 -0.000000272 0.000000677 8 7 -0.000000138 -0.000000001 -0.000000289 9 7 -0.000000519 -0.000001640 -0.000000862 10 6 0.000000560 -0.000000411 0.000000415 11 6 0.000000512 -0.000000039 0.000000566 12 6 0.000000366 0.000000208 0.000000331 13 6 0.000000084 0.000000268 0.000000079 14 6 -0.000000079 0.000000430 0.000000059 15 6 -0.000000310 0.000000621 -0.000000168 16 6 -0.000000147 0.000000247 -0.000000045 17 6 -0.000000184 0.000000018 -0.000000140 18 6 -0.000000207 -0.000000212 -0.000000131 19 6 -0.000000365 -0.000001444 -0.000000658 20 6 -0.000000223 -0.000000504 -0.000000309 21 6 -0.000000200 -0.000000679 -0.000000303 22 6 -0.000000295 -0.000000952 -0.000000481 23 6 -0.000000364 -0.000001107 -0.000000594 24 6 -0.000000402 -0.000000936 -0.000000602 25 6 -0.000000312 -0.000000637 -0.000000500 26 6 0.000000115 0.000000505 0.000000153 27 6 -0.000000030 0.000000468 0.000000118 28 6 0.000000031 0.000000632 0.000000216 29 6 0.000000160 0.000000903 0.000000317 30 6 0.000000217 0.000000967 0.000000437 31 6 0.000000228 0.000000724 0.000000411 32 1 0.000000546 -0.000000710 0.000000422 33 1 0.000000585 0.000000245 0.000000612 34 1 -0.000000094 -0.000000097 -0.000000105 35 1 0.000000033 0.000000629 0.000000156 36 1 -0.000000128 -0.000000065 -0.000000152 37 1 -0.000000107 -0.000000604 -0.000000250 38 1 -0.000000232 -0.000001125 -0.000000463 39 1 -0.000000481 -0.000001011 -0.000000700 40 1 -0.000000372 -0.000000477 -0.000000478 41 1 -0.000000080 0.000000251 -0.000000038 42 1 0.000000167 0.000001058 0.000000376 43 1 0.000000312 0.000001166 0.000000554 44 1 0.000000394 0.000000302 0.000000478 45 1 0.000000279 -0.000000021 0.000000286 46 1 -0.000000395 0.000000439 -0.000000312 47 1 -0.000000381 0.000000736 -0.000000253 48 1 -0.000000283 0.000000794 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001640 RMS 0.000000490 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 0.000000031 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 36 87 DE= -4.55D-12 DEPred=-8.30D-11 R= 5.48D-02 Trust test= 5.48D-02 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00292 0.00386 0.00421 0.00642 Eigenvalues --- 0.00875 0.00972 0.01218 0.01439 0.01651 Eigenvalues --- 0.01812 0.01896 0.02028 0.02109 0.02125 Eigenvalues --- 0.02175 0.02187 0.02212 0.02216 0.02230 Eigenvalues --- 0.02234 0.02238 0.02259 0.02264 0.02273 Eigenvalues --- 0.02285 0.02299 0.02304 0.02340 0.02446 Eigenvalues --- 0.02497 0.02531 0.02755 0.03290 0.04433 Eigenvalues --- 0.04824 0.04942 0.05169 0.05365 0.05532 Eigenvalues --- 0.05612 0.05957 0.06688 0.06953 0.07190 Eigenvalues --- 0.07359 0.08495 0.08566 0.09596 0.12578 Eigenvalues --- 0.15012 0.15253 0.15666 0.15906 0.15964 Eigenvalues --- 0.15983 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16014 0.16035 0.16251 0.17314 0.17498 Eigenvalues --- 0.18732 0.19134 0.20185 0.21668 0.22032 Eigenvalues --- 0.22208 0.22820 0.23041 0.23267 0.23522 Eigenvalues --- 0.23773 0.24154 0.24543 0.24803 0.24939 Eigenvalues --- 0.25003 0.25159 0.25760 0.25997 0.26855 Eigenvalues --- 0.27388 0.29159 0.29587 0.30354 0.30724 Eigenvalues --- 0.32926 0.33663 0.34139 0.34518 0.34687 Eigenvalues --- 0.34718 0.34914 0.34994 0.35186 0.35500 Eigenvalues --- 0.35535 0.35567 0.35600 0.35607 0.35661 Eigenvalues --- 0.35812 0.36000 0.36072 0.36332 0.36614 Eigenvalues --- 0.38628 0.40064 0.40493 0.42362 0.42691 Eigenvalues --- 0.43229 0.43660 0.45300 0.46055 0.46162 Eigenvalues --- 0.46890 0.47267 0.47463 0.47603 0.47881 Eigenvalues --- 0.48454 0.48999 0.49925 0.51278 0.52012 Eigenvalues --- 0.52455 0.53037 0.54012 0.55460 0.59868 Eigenvalues --- 0.63678 0.67133 1.30360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.14941715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22336816D-03 Quartic linear search produced a step of -0.65433. Iteration 1 RMS(Cart)= 0.00004676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 -0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 -0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 -0.00000 -0.00000 2.45731 R14 2.61087 0.00000 -0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 -0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 -0.00000 0.00000 0.00000 2.93247 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90099 R24 2.84757 -0.00000 -0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 0.00000 2.06326 R26 2.06210 0.00000 -0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 -0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 0.00000 -0.00000 0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 0.00000 -0.00000 0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 0.00000 2.64048 R40 2.61635 0.00000 -0.00000 0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.56223 0.00000 -0.00000 0.00000 0.00000 1.56223 A2 1.86450 0.00000 -0.00000 0.00000 -0.00000 1.86450 A3 1.90972 -0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11179 0.00000 -0.00000 -0.00000 -0.00000 2.11178 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26133 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 0.00000 2.12449 A11 2.15184 0.00000 -0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85609 A18 1.92622 -0.00000 -0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89689 -0.00000 0.00000 -0.00000 0.00000 1.89689 A21 1.91592 0.00000 -0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 -0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 -0.00000 0.00000 -0.00000 -0.00000 1.91231 A25 1.91372 -0.00000 0.00000 -0.00000 0.00000 1.91372 A26 1.92774 0.00000 -0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93295 -0.00000 0.00000 0.00000 0.00000 1.93295 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90820 -0.00000 -0.00000 0.00000 -0.00000 1.90820 A31 1.90179 -0.00000 -0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 -0.00000 0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 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A58 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 0.00000 -0.00000 0.00000 -0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 0.00000 2.09957 A63 2.10723 -0.00000 -0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 -0.00000 0.00000 0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 -0.00000 -0.00000 0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 A69 2.09181 0.00000 -0.00000 0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 -0.00000 0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 -0.00000 -0.00000 0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 -0.00000 0.00000 2.14012 A75 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 A76 2.09892 0.00000 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0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.020589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977048 7.926648 6.671556 2 9 0 -1.995469 10.816329 2.821835 3 9 0 2.361744 9.384827 -0.060069 4 8 0 1.085276 8.420419 4.463533 5 7 0 1.126614 11.194064 5.091371 6 7 0 2.136235 10.915627 5.946983 7 7 0 2.712417 12.610302 4.572649 8 7 0 -0.491018 7.381846 6.489709 9 7 0 3.766987 4.254564 11.993198 10 6 0 3.059227 11.788090 5.596845 11 6 0 1.491727 12.203648 4.282787 12 6 0 -0.102507 10.427926 5.113350 13 6 0 -0.055470 9.191597 4.176685 14 6 0 -1.349991 8.337182 4.372010 15 6 0 -1.364861 7.114959 3.443252 16 6 0 -1.476369 7.878727 5.801873 17 6 0 -2.193058 7.230416 8.033344 18 6 0 -0.873624 7.014371 7.765416 19 6 0 2.984446 4.723278 11.281014 20 6 0 0.121740 6.432077 8.682917 21 6 0 -0.114341 6.373230 10.060578 22 6 0 0.817863 5.811687 10.914933 23 6 0 2.013797 5.303510 10.398955 24 6 0 2.264875 5.364447 9.025767 25 6 0 1.323550 5.925159 8.179371 26 6 0 0.066481 9.650694 2.727062 27 6 0 1.175765 9.299299 1.962174 28 6 0 1.278294 9.739984 0.654522 29 6 0 0.313142 10.529179 0.055917 30 6 0 -0.798753 10.887158 0.807624 31 6 0 -0.898480 10.445662 2.113522 32 1 0 4.014132 11.838527 6.100953 33 1 0 0.844607 12.606587 3.517205 34 1 0 0.922068 7.982238 5.321096 35 1 0 -2.207839 8.970878 4.138310 36 1 0 -2.743255 7.005057 8.934060 37 1 0 -1.027600 6.784251 10.475221 38 1 0 0.628379 5.772069 11.981165 39 1 0 3.192694 4.970736 8.627402 40 1 0 1.513008 5.967384 7.114088 41 1 0 1.952755 8.683999 2.394431 42 1 0 0.432492 10.852827 -0.970791 43 1 0 -1.588974 11.502928 0.395291 44 1 0 -0.928819 11.082256 4.836469 45 1 0 -0.243758 10.104453 6.143913 46 1 0 -0.480559 6.499513 3.616415 47 1 0 -2.253900 6.508324 3.627297 48 1 0 -1.373981 7.424079 2.396755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912647 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649909 4.233975 4.798169 0.000000 5 N 5.478415 3.878257 5.597877 2.844116 0.000000 6 N 5.966964 5.181446 6.203134 3.087264 1.352380 7 N 7.662378 5.333655 5.655859 4.496066 2.188510 8 N 2.551514 5.245220 7.419553 2.769246 4.370936 9 N 9.342702 12.663986 13.174807 9.013421 10.137230 10 C 7.245850 5.847645 6.185696 4.064737 2.084074 11 C 6.630904 4.027352 5.250055 3.809290 1.344015 12 C 4.116720 2.997533 5.824505 2.421400 1.448513 13 C 4.044761 2.870360 4.881634 1.406520 2.498769 14 C 2.846711 2.994304 5.875190 2.438407 3.848743 15 C 3.698639 3.805780 5.595815 2.957764 5.055971 16 C 1.735132 4.216586 7.166715 2.940511 4.274552 17 C 1.718676 6.329111 9.533680 4.990705 5.948608 18 C 2.540310 6.336593 8.793457 4.088605 5.349888 19 C 8.188291 11.553464 12.277539 7.984594 9.145178 20 C 3.985199 7.619483 9.496113 4.762889 6.048595 21 C 4.700391 8.699378 10.845654 6.079225 7.033735 22 C 6.072945 9.922677 11.644809 6.964019 7.935942 23 C 6.758912 10.192061 11.232515 6.768050 7.978481 24 C 6.291657 9.293133 9.936059 5.616440 7.124573 25 C 4.977410 7.977632 8.996417 4.482248 6.110310 26 C 5.272042 2.370511 3.620362 2.359418 3.015930 27 C 6.427153 3.618994 2.345918 2.652813 3.658473 28 C 7.589521 4.071031 1.345600 4.035725 4.671508 29 C 7.833594 3.614200 2.349418 4.946730 5.143890 30 C 6.920642 2.343969 3.605362 4.795836 4.706561 31 C 5.607276 1.357382 4.059425 3.682315 3.678138 32 H 8.031499 6.921907 6.834415 4.789865 3.126075 33 H 6.815923 3.428497 5.047607 4.298542 2.133718 34 H 4.126735 4.773929 5.744289 0.976757 3.226521 35 H 2.845950 2.276817 6.219231 3.354606 4.119400 36 H 2.454163 7.241841 10.612194 6.053636 6.876767 37 H 4.424172 8.704524 11.368509 6.578882 7.285117 38 H 6.770027 10.780652 12.690464 7.983564 8.781544 39 H 7.115369 9.736149 9.779920 5.803390 7.449968 40 H 4.918857 7.365127 7.991733 3.636725 5.617727 41 H 6.570413 4.507546 2.585150 2.259022 3.775768 42 H 8.865267 4.503370 2.589682 5.989542 6.111306 43 H 7.355816 2.554364 4.505760 5.762297 5.433506 44 H 4.185767 2.295040 6.138824 3.358725 2.074194 45 H 3.534418 3.822493 6.767266 2.725065 2.042796 46 H 4.195600 4.643405 5.469941 2.619032 5.176612 47 H 3.435418 4.390269 6.570777 3.937702 5.960499 48 H 4.593073 3.474810 4.882229 3.363363 5.265617 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436735 6.424474 0.000000 9 N 9.142528 11.224750 7.628820 0.000000 10 C 1.317460 1.358414 5.728562 9.907989 0.000000 11 C 2.200894 1.318890 5.661409 11.305537 2.087222 12 C 2.438188 3.602627 3.365101 10.020762 3.475683 13 C 3.302999 4.416506 2.969003 10.004166 4.296506 14 C 4.613316 5.899404 2.476922 10.046577 5.731508 15 C 5.742074 6.935310 3.180523 10.373972 6.785917 16 C 4.721729 6.437757 1.300355 8.885934 5.991392 17 C 6.056110 8.061220 2.302755 7.749727 7.368542 18 C 5.252214 7.373459 1.381613 6.857546 6.554266 19 C 8.216845 10.357669 6.488717 1.157267 9.067907 20 C 5.625456 7.859795 2.467326 5.383989 6.843942 21 C 6.528409 8.775477 3.729652 4.825812 7.701763 22 C 7.243538 9.488681 4.874544 3.504942 8.308018 23 C 7.164558 9.371398 5.086824 2.591442 8.136519 24 C 6.349099 8.516629 4.253991 3.506254 7.324731 25 C 5.527096 7.721951 2.875683 4.827685 6.637467 26 C 4.031356 4.377951 4.428994 11.343422 4.664831 27 C 4.406100 4.487607 5.191663 11.523247 4.790860 28 C 5.488929 5.064302 6.537636 12.839353 5.638530 29 C 6.178807 5.521635 7.207361 13.921152 6.310921 30 C 5.918443 5.428899 6.683412 13.782392 6.215491 31 C 4.911800 4.875607 5.357611 12.558035 5.440505 32 H 2.098082 2.150770 6.348977 9.607087 1.080977 33 H 3.229779 2.145388 6.157726 12.253124 3.146329 34 H 3.235847 5.018416 1.929492 8.155124 4.373556 35 H 5.091593 6.135387 3.316861 10.938072 6.148657 36 H 6.929979 8.955726 3.345055 7.701090 8.226980 37 H 6.898048 9.097855 4.065630 5.629531 8.095623 38 H 8.071008 10.295181 5.830997 3.486233 9.102805 39 H 6.606246 8.662255 4.894173 3.488738 7.461796 40 H 5.122075 7.212894 2.531140 5.640912 6.210751 41 H 4.199340 4.553853 4.943575 10.726027 4.595119 42 H 7.124765 6.246319 8.280075 14.923837 7.135005 43 H 6.711437 6.097423 7.438464 14.687972 6.981637 44 H 3.264285 3.957666 4.076506 10.949279 4.120786 45 H 2.522133 4.181761 2.755594 9.193552 3.747483 46 H 5.637484 6.960691 3.005735 9.656704 6.664926 47 H 6.639168 7.924149 3.473355 10.550772 7.744958 48 H 6.092343 6.951983 4.187323 11.338742 6.995606 11 12 13 14 15 11 C 0.000000 12 C 2.526778 0.000000 13 C 3.387850 1.551794 0.000000 14 C 4.799258 2.544997 1.563317 0.000000 15 C 5.895733 3.918994 2.562197 1.535135 0.000000 16 C 5.460967 2.976571 2.526622 1.506871 2.481706 17 C 7.237220 4.808413 4.825903 3.916766 4.665639 18 C 6.682229 4.390949 4.276526 3.673140 4.351153 19 C 10.351779 8.950551 8.926279 8.920873 9.277237 20 C 7.385732 5.362733 5.287011 4.937543 5.489117 21 C 8.363976 6.396543 6.524328 6.143593 6.775173 22 C 9.235617 7.470951 7.588840 7.340814 7.892327 23 C 9.235365 7.660025 7.623367 7.539382 7.942196 24 C 8.358725 6.822780 6.598839 6.600141 6.885039 25 C 7.391283 5.631077 5.347224 5.240388 5.574406 26 C 3.311976 2.515357 1.525467 2.537235 2.998602 27 C 3.730994 3.582972 2.536059 3.621108 3.663293 28 C 4.390843 4.718160 3.805955 4.763975 4.653390 29 C 4.696737 5.075495 4.348072 5.118547 5.093783 30 C 4.365341 4.385765 3.844213 4.417136 4.636432 31 C 3.675502 3.103684 2.557340 3.122550 3.616528 32 H 3.130745 4.462272 5.222136 6.634943 7.636035 33 H 1.080389 2.862040 3.592661 4.875938 5.919898 34 H 4.384392 2.659756 1.930753 2.487770 3.083588 35 H 4.915126 2.739729 2.163997 1.091829 2.153637 36 H 8.160561 5.769524 5.885385 4.952579 5.662245 37 H 8.605993 6.548422 6.812629 6.305927 7.047815 38 H 10.068545 8.329350 8.548141 8.270005 8.869741 39 H 8.607206 7.279275 6.940830 7.076532 7.228030 40 H 6.848919 5.148715 4.635084 4.618624 4.803550 41 H 4.020742 3.828565 2.732591 3.865130 3.816869 42 H 5.526914 6.122380 5.430866 6.168569 6.056890 43 H 5.009427 5.062144 4.689651 5.088552 5.347388 44 H 2.724541 1.089771 2.184638 2.815766 4.227366 45 H 3.298836 1.089333 2.176865 2.736171 4.181807 46 H 6.072160 4.220921 2.782431 2.168839 1.091215 47 H 6.848073 4.711701 3.512105 2.171721 1.091911 48 H 5.883339 4.244954 2.833856 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431752 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738004 6.606032 5.700285 0.000000 20 C 3.598217 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027460 2.501068 3.716758 1.398980 22 C 5.973235 4.402499 3.771874 2.452088 2.418960 23 C 6.320297 5.196798 4.266119 1.434175 2.792548 24 C 5.541841 4.933550 3.763099 2.452553 2.418762 25 C 4.160344 3.753871 2.487029 3.717968 1.398167 26 C 3.869718 6.254590 5.763593 10.293884 6.770138 27 C 4.878025 7.244885 6.564945 10.538125 7.382433 28 C 6.127615 8.532013 7.913567 11.874369 8.759852 29 C 6.575960 8.989005 8.555621 12.916932 9.552382 30 C 5.869612 8.217474 7.963351 12.727840 9.094795 31 C 4.530678 6.859886 6.611980 11.483279 7.765737 32 H 6.776065 7.968565 7.066334 8.861154 7.144715 33 H 5.741019 7.650238 7.229972 11.269526 8.082803 34 H 2.448338 4.198278 3.183705 7.098933 3.787528 35 H 2.120209 4.266230 4.331737 9.798987 5.703149 36 H 3.489827 1.079255 2.204843 6.597066 2.932503 37 H 4.820732 2.742284 2.723914 4.581858 2.158092 38 H 6.859418 5.066811 4.644552 2.672307 3.401577 39 H 6.183864 5.870723 4.631891 2.673248 3.401376 40 H 3.783055 4.021841 2.686340 4.590883 2.147741 41 H 4.900818 7.148288 6.294725 9.783816 6.925954 42 H 7.639241 10.054344 9.631251 13.935228 10.622320 43 H 6.509888 8.772636 8.658961 13.615388 9.865335 44 H 3.390341 5.162846 5.012930 9.863184 6.125602 45 H 2.567134 3.953455 3.546069 8.109757 4.479562 46 H 2.769494 4.793343 4.199261 8.596939 5.102623 47 H 2.685394 4.465240 4.391500 9.444895 5.586481 48 H 3.436861 5.699081 5.407470 10.257693 6.537360 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034608 9.074348 9.030392 7.929599 6.722166 27 C 8.706917 9.614751 9.372721 8.158650 7.075324 28 C 10.087039 10.996343 10.732066 9.497180 8.436723 29 C 10.841950 11.850219 11.712312 10.532897 9.391934 30 C 10.318000 11.425041 11.449069 10.364557 9.136097 31 C 8.964110 10.093780 10.177007 9.143560 7.884598 32 H 7.911535 8.349451 8.073450 7.316294 6.821069 33 H 9.087907 10.044788 10.102496 9.209236 8.161291 34 H 5.111335 6.001097 5.843980 4.730809 3.544362 35 H 6.797335 8.065853 8.394490 7.543126 6.170679 36 H 2.929068 4.246122 5.260297 5.270805 4.274884 37 H 1.083932 2.131891 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269362 9.062953 8.689294 7.422363 6.439925 42 H 11.918764 12.916348 12.750159 11.550373 10.430789 43 H 11.041111 12.200244 12.307966 11.270236 10.009306 44 H 7.080227 8.232710 8.543660 7.774525 6.545518 45 H 5.411011 6.505191 6.800807 6.088184 4.905715 46 H 6.455796 7.444957 7.324963 6.171457 4.940168 47 H 6.781082 7.939186 8.094452 7.132410 5.818901 48 H 7.837420 8.942222 8.944777 7.837548 6.554546 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635043 5.624366 6.446108 7.207925 7.217222 33 H 3.157074 3.669597 4.074366 4.071682 3.605398 34 H 3.200748 3.616817 4.999348 5.880460 5.636596 35 H 2.761576 4.036360 4.988129 5.044758 4.092813 36 H 7.308956 8.320424 9.602262 10.029078 9.213618 37 H 8.333516 9.146161 10.511881 11.152756 10.504697 38 H 10.049770 10.635843 12.019134 12.842935 12.371291 39 H 8.154093 8.199374 9.485646 10.614069 10.587003 40 H 5.908063 6.144722 7.484223 8.489253 8.325857 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736712 3.983689 4.915458 4.970114 4.035662 45 H 3.460783 4.488904 5.708143 6.128150 5.421865 46 H 3.319660 3.649483 4.729379 5.435560 5.219386 47 H 4.008626 4.724911 5.635372 5.959173 5.407606 48 H 2.672423 3.194764 3.928531 4.238815 3.853459 31 32 33 34 35 31 C 0.000000 32 H 6.478691 0.000000 33 H 3.110993 4.160716 0.000000 34 H 4.435243 5.003999 4.964336 0.000000 35 H 2.826513 7.126591 4.787648 3.488941 0.000000 36 H 7.858797 8.777881 8.578590 5.238605 5.210598 37 H 9.129108 8.372514 9.263841 5.639272 6.806669 38 H 11.024706 9.101765 10.880993 7.023362 8.932350 39 H 9.441565 7.363713 9.483347 5.015631 8.082008 40 H 7.132734 6.461608 7.580458 2.761098 5.632133 41 H 3.363317 5.285701 4.227921 3.181219 4.520393 42 H 3.383823 7.988073 4.836075 6.933095 6.051115 43 H 2.132349 8.003874 4.109346 6.554704 4.561191 44 H 2.796536 5.157870 2.684973 3.642905 2.565391 45 H 4.097454 4.597661 3.787454 2.557337 3.027382 46 H 4.243281 7.408121 6.249982 2.659281 3.059987 47 H 4.430724 8.591756 6.841176 3.889493 2.515439 48 H 3.071854 7.889246 5.747690 3.759674 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708824 2.456551 0.000000 39 H 6.282356 4.951177 4.297158 0.000000 40 H 4.743926 4.291757 4.950672 2.470785 0.000000 41 H 8.224239 8.819906 10.106373 7.360415 5.463381 42 H 11.090391 12.235047 13.914224 11.590644 9.507909 43 H 9.719762 11.143880 13.114567 11.545629 9.241578 44 H 6.058546 7.090708 9.037125 8.289073 6.108353 45 H 4.861960 5.513473 7.321454 6.658226 4.598130 46 H 5.801096 6.886476 8.469236 6.398433 4.060934 47 H 5.352377 6.962328 8.867734 7.551862 5.161387 48 H 6.692297 8.111163 9.929727 8.105207 5.719255 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474221 5.969093 4.509638 0.000000 45 H 4.571758 7.185846 6.067289 1.770541 0.000000 46 H 3.490880 6.389638 6.052965 4.763508 4.409072 47 H 4.893819 6.872688 5.986156 4.913125 4.827646 48 H 3.557327 5.134202 4.548526 4.419574 4.743732 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768360 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301514 0.0724446 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4767338671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000059 -0.000008 0.000001 Rot= 1.000000 -0.000000 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2111 1199. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1331 709. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000031 0.000000622 0.000000127 2 9 0.000000256 0.000000854 0.000000505 3 9 -0.000000071 0.000000597 0.000000099 4 8 -0.000000191 0.000000176 -0.000000077 5 7 0.000000852 -0.000000453 0.000000101 6 7 0.000000433 -0.000000625 0.000000107 7 7 0.000000511 -0.000000176 0.000000341 8 7 -0.000000076 -0.000000378 -0.000000122 9 7 -0.000000465 -0.000001682 -0.000000794 10 6 0.000000419 -0.000000486 0.000000667 11 6 0.000000405 0.000000450 0.000000923 12 6 0.000000284 0.000000407 0.000000467 13 6 0.000000346 0.000000183 0.000000363 14 6 -0.000000156 0.000000397 -0.000000038 15 6 -0.000000088 0.000000692 -0.000000100 16 6 -0.000000354 0.000000315 -0.000000074 17 6 -0.000000050 -0.000000030 -0.000000208 18 6 -0.000000152 -0.000000150 -0.000000159 19 6 -0.000000451 -0.000001383 -0.000000764 20 6 -0.000000242 -0.000000501 -0.000000450 21 6 -0.000000173 -0.000000641 -0.000000327 22 6 -0.000000315 -0.000001001 -0.000000429 23 6 -0.000000343 -0.000001117 -0.000000583 24 6 -0.000000391 -0.000000905 -0.000000605 25 6 -0.000000362 -0.000000644 -0.000000477 26 6 0.000000077 0.000000523 0.000000259 27 6 0.000000037 0.000000521 0.000000079 28 6 0.000000111 0.000000625 0.000000152 29 6 0.000000100 0.000000909 0.000000351 30 6 0.000000226 0.000000990 0.000000403 31 6 0.000000254 0.000000653 0.000000299 32 1 0.000000603 -0.000000723 0.000000428 33 1 0.000000663 0.000000161 0.000000713 34 1 -0.000000228 -0.000000132 -0.000000164 35 1 -0.000000086 0.000000496 0.000000034 36 1 -0.000000166 -0.000000055 -0.000000170 37 1 -0.000000113 -0.000000623 -0.000000234 38 1 -0.000000230 -0.000001117 -0.000000475 39 1 -0.000000482 -0.000001009 -0.000000699 40 1 -0.000000364 -0.000000473 -0.000000431 41 1 -0.000000087 0.000000225 -0.000000032 42 1 0.000000174 0.000001051 0.000000384 43 1 0.000000323 0.000001156 0.000000563 44 1 0.000000367 0.000000189 0.000000413 45 1 0.000000236 0.000000162 0.000000303 46 1 -0.000000383 0.000000428 -0.000000335 47 1 -0.000000394 0.000000722 -0.000000231 48 1 -0.000000295 0.000000802 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001682 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000070 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 36 88 DE= 4.32D-11 DEPred=-4.02D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00279 0.00304 0.00362 0.00399 0.00649 Eigenvalues --- 0.00869 0.00969 0.01234 0.01419 0.01650 Eigenvalues --- 0.01812 0.01895 0.02004 0.02109 0.02125 Eigenvalues --- 0.02175 0.02187 0.02213 0.02217 0.02230 Eigenvalues --- 0.02234 0.02238 0.02259 0.02264 0.02273 Eigenvalues --- 0.02284 0.02299 0.02305 0.02339 0.02447 Eigenvalues --- 0.02499 0.02531 0.02756 0.03289 0.04432 Eigenvalues --- 0.04852 0.04962 0.05179 0.05382 0.05532 Eigenvalues --- 0.05612 0.05960 0.06692 0.06949 0.07190 Eigenvalues --- 0.07409 0.08491 0.08570 0.09599 0.12602 Eigenvalues --- 0.14983 0.15277 0.15695 0.15905 0.15963 Eigenvalues --- 0.15982 0.15999 0.16001 0.16004 0.16014 Eigenvalues --- 0.16017 0.16035 0.16248 0.17349 0.17471 Eigenvalues --- 0.18736 0.19177 0.20158 0.21638 0.22035 Eigenvalues --- 0.22233 0.22773 0.23041 0.23302 0.23527 Eigenvalues --- 0.23780 0.24155 0.24543 0.24808 0.24940 Eigenvalues --- 0.25002 0.25154 0.25749 0.25978 0.26822 Eigenvalues --- 0.27434 0.29162 0.29574 0.30372 0.30717 Eigenvalues --- 0.32933 0.33659 0.34106 0.34518 0.34685 Eigenvalues --- 0.34720 0.34917 0.35007 0.35175 0.35498 Eigenvalues --- 0.35536 0.35568 0.35600 0.35608 0.35661 Eigenvalues --- 0.35817 0.35995 0.36071 0.36325 0.36604 Eigenvalues --- 0.38635 0.40029 0.40508 0.42370 0.42705 Eigenvalues --- 0.43298 0.43694 0.45251 0.46088 0.46206 Eigenvalues --- 0.46877 0.47264 0.47460 0.47593 0.47892 Eigenvalues --- 0.48461 0.49019 0.49966 0.51272 0.51993 Eigenvalues --- 0.52482 0.53045 0.54022 0.55495 0.59887 Eigenvalues --- 0.63854 0.67104 1.30407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.79970139D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79291414D-03 Quartic linear search produced a step of -0.67621. Iteration 1 RMS(Cart)= 0.00004946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 -0.00000 2.49234 R13 2.45731 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 0.00000 2.18692 R16 2.04275 0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93247 0.00000 -0.00000 0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90099 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 -0.00000 0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57680 -0.00000 0.00000 -0.00000 0.00000 2.57680 R30 2.03950 -0.00000 -0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 -0.00000 0.00000 0.00000 2.71020 R33 2.64369 0.00000 0.00000 -0.00000 0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 R39 2.64048 0.00000 -0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 0.00000 -0.00000 1.56223 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11178 0.00000 0.00000 -0.00000 0.00000 2.11179 A5 2.26133 -0.00000 -0.00000 0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 -0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 -0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 -0.00000 0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89861 -0.00000 -0.00000 0.00000 -0.00000 1.89860 A17 1.85609 0.00000 0.00000 -0.00000 0.00000 1.85610 A18 1.92622 0.00000 -0.00000 0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 0.00000 1.91600 A20 1.89689 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14092 -0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15872 0.00000 -0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A43 2.10984 -0.00000 -0.00000 0.00000 -0.00000 2.10984 A44 2.24489 0.00000 0.00000 -0.00000 0.00000 2.24489 A45 1.99023 -0.00000 -0.00000 0.00000 0.00000 1.99023 A46 2.08625 0.00000 -0.00000 -0.00000 -0.00000 2.08625 A47 2.20662 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 -0.00000 -0.00000 0.00000 0.00000 2.07654 A51 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 -0.00000 -0.00000 0.00000 0.00000 2.07758 A54 2.08974 -0.00000 -0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 -0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 0.00000 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0.01279 0.00000 -0.00000 -0.00000 -0.00000 0.01279 D29 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D30 0.91989 0.00000 0.00002 -0.00000 0.00002 0.91991 D31 3.03579 0.00000 0.00002 -0.00000 0.00002 3.03581 D32 -1.12898 0.00000 0.00002 -0.00000 0.00002 -1.12896 D33 3.04685 0.00000 0.00002 -0.00000 0.00002 3.04687 D34 -1.12043 0.00000 0.00002 -0.00000 0.00002 -1.12042 D35 0.99799 0.00000 0.00002 -0.00000 0.00002 0.99800 D36 -1.14586 0.00000 0.00002 -0.00000 0.00002 -1.14585 D37 0.97004 0.00000 0.00002 -0.00000 0.00001 0.97005 D38 3.08846 0.00000 0.00002 -0.00000 0.00001 3.08847 D39 -1.05192 0.00000 0.00001 0.00000 0.00001 -1.05191 D40 1.07794 0.00000 0.00001 0.00000 0.00001 1.07795 D41 -3.13994 0.00000 0.00001 0.00000 0.00001 -3.13993 D42 3.12060 0.00000 0.00001 0.00000 0.00001 3.12061 D43 -1.03273 0.00000 0.00001 0.00000 0.00001 -1.03272 D44 1.03258 0.00000 0.00001 0.00000 0.00001 1.03259 D45 1.01065 0.00000 0.00001 0.00000 0.00001 1.01066 D46 3.14051 0.00000 0.00001 0.00000 0.00001 3.14052 D47 -1.07737 0.00000 0.00001 0.00000 0.00001 -1.07736 D48 -0.01144 -0.00000 -0.00000 -0.00000 -0.00000 -0.01145 D49 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D50 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 D51 -1.05884 -0.00000 -0.00000 -0.00000 -0.00000 -1.05884 D52 -2.10762 -0.00000 0.00000 -0.00000 -0.00000 -2.10762 D53 1.05027 -0.00000 -0.00000 -0.00000 -0.00000 1.05027 D54 1.00238 -0.00000 -0.00000 -0.00000 -0.00000 1.00237 D55 3.09682 -0.00000 -0.00000 -0.00000 -0.00000 3.09682 D56 -1.09521 -0.00000 -0.00000 -0.00000 -0.00000 -1.09521 D57 -1.14168 0.00000 0.00000 -0.00000 0.00000 -1.14168 D58 0.95277 0.00000 0.00000 -0.00000 0.00000 0.95277 D59 3.04392 0.00000 0.00000 0.00000 0.00000 3.04392 D60 3.07894 -0.00000 -0.00000 -0.00000 -0.00000 3.07894 D61 -1.10980 -0.00000 -0.00000 -0.00000 -0.00000 -1.10980 D62 0.98135 -0.00000 -0.00000 -0.00000 -0.00000 0.98135 D63 2.38504 -0.00000 -0.00003 -0.00003 -0.00005 2.38499 D64 -0.78754 -0.00000 -0.00002 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-0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 -0.00000 0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.101991D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977023 7.926724 6.671583 2 9 0 -1.995469 10.816307 2.821824 3 9 0 2.361771 9.384834 -0.060055 4 8 0 1.085290 8.420431 4.463546 5 7 0 1.126594 11.194094 5.091353 6 7 0 2.136243 10.915664 5.946932 7 7 0 2.712345 12.610391 4.572628 8 7 0 -0.491015 7.381831 6.489710 9 7 0 3.766953 4.254468 11.993181 10 6 0 3.059202 11.788162 5.596795 11 6 0 1.491659 12.203711 4.282787 12 6 0 -0.102511 10.427932 5.113349 13 6 0 -0.055460 9.191599 4.176690 14 6 0 -1.349975 8.337173 4.372014 15 6 0 -1.364821 7.114940 3.443270 16 6 0 -1.476357 7.878736 5.801881 17 6 0 -2.193041 7.230481 8.033370 18 6 0 -0.873617 7.014386 7.765428 19 6 0 2.984420 4.723200 11.281001 20 6 0 0.121738 6.432068 8.682923 21 6 0 -0.114324 6.373250 10.060588 22 6 0 0.817871 5.811685 10.914938 23 6 0 2.013779 5.303456 10.398948 24 6 0 2.264839 5.364363 9.025757 25 6 0 1.323521 5.925098 8.179366 26 6 0 0.066492 9.650691 2.727065 27 6 0 1.175783 9.299305 1.962184 28 6 0 1.278314 9.739983 0.654529 29 6 0 0.313156 10.529164 0.055917 30 6 0 -0.798747 10.887136 0.807617 31 6 0 -0.898474 10.445645 2.113517 32 1 0 4.014118 11.838612 6.100881 33 1 0 0.844508 12.606653 3.517232 34 1 0 0.922076 7.982239 5.321102 35 1 0 -2.207828 8.970856 4.138297 36 1 0 -2.743234 7.005153 8.934095 37 1 0 -1.027561 6.784311 10.475239 38 1 0 0.628402 5.772090 11.981172 39 1 0 3.192637 4.970612 8.627383 40 1 0 1.512965 5.967302 7.114079 41 1 0 1.952777 8.684014 2.394447 42 1 0 0.432507 10.852809 -0.970793 43 1 0 -1.588972 11.502895 0.395277 44 1 0 -0.928837 11.082246 4.836470 45 1 0 -0.243749 10.104463 6.143914 46 1 0 -0.480513 6.499506 3.616447 47 1 0 -2.253854 6.508294 3.627315 48 1 0 -1.373936 7.424046 2.396770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912614 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649899 4.233975 4.798171 0.000000 5 N 5.478368 3.878242 5.597864 2.844126 0.000000 6 N 5.966940 5.181430 6.203080 3.087252 1.352380 7 N 7.662327 5.333626 5.655870 4.496106 2.188510 8 N 2.551514 5.245226 7.419557 2.769254 4.370975 9 N 9.342702 12.664005 13.174812 9.013432 10.137314 10 C 7.245819 5.847621 6.185656 4.064750 2.084073 11 C 6.630843 4.027327 5.250089 3.809333 1.344015 12 C 4.116668 2.997534 5.824503 2.421399 1.448513 13 C 4.044741 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994303 5.875192 2.438406 3.848746 15 C 3.698674 3.805789 5.595819 2.957755 5.055970 16 C 1.735132 4.216579 7.166718 2.940512 4.274554 17 C 1.718676 6.329091 9.533681 4.990699 5.948586 18 C 2.540310 6.336590 8.793459 4.088606 5.349905 19 C 8.188291 11.553481 12.277544 7.984605 9.145258 20 C 3.985199 7.619488 9.496117 4.762894 6.048637 21 C 4.700392 8.699377 10.845648 6.079219 7.033755 22 C 6.072946 9.922681 11.644804 6.964016 7.935980 23 C 6.758912 10.192075 11.232519 6.768059 7.978552 24 C 6.291657 9.293153 9.936073 5.616462 7.124668 25 C 4.977409 7.977649 8.996432 4.482272 6.110395 26 C 5.272027 2.370511 3.620362 2.359418 3.015920 27 C 6.427147 3.618994 2.345918 2.652814 3.658462 28 C 7.589515 4.071031 1.345600 4.035726 4.671495 29 C 7.833582 3.614200 2.349418 4.946731 5.143873 30 C 6.920623 2.343969 3.605362 4.795836 4.706544 31 C 5.607254 1.357382 4.059424 3.682316 3.678123 32 H 8.031478 6.921883 6.834354 4.789871 3.126075 33 H 6.815847 3.428469 5.047690 4.298597 2.133718 34 H 4.126724 4.773929 5.744288 0.976757 3.226550 35 H 2.845946 2.276815 6.219226 3.354606 4.119403 36 H 2.454162 7.241817 10.612195 6.053628 6.876734 37 H 4.424173 8.704515 11.368496 6.578866 7.285108 38 H 6.770028 10.780653 12.690454 7.983556 8.781568 39 H 7.115368 9.736176 9.779943 5.803422 7.450086 40 H 4.918855 7.365149 7.991758 3.636767 5.617835 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865256 4.503370 2.589682 5.989543 6.111288 43 H 7.355793 2.554364 4.505760 5.762298 5.433488 44 H 4.185693 2.295044 6.138832 3.358725 2.074193 45 H 3.534370 3.822502 6.767261 2.725058 2.042798 46 H 4.195637 4.643413 5.469950 2.619020 5.176611 47 H 3.435473 4.390279 6.570781 3.937693 5.960500 48 H 4.593103 3.474824 4.882231 3.363352 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436786 6.424528 0.000000 9 N 9.142640 11.224894 7.628819 0.000000 10 C 1.317460 1.358414 5.728621 9.908138 0.000000 11 C 2.200894 1.318890 5.661452 11.305645 2.087221 12 C 2.438189 3.602627 3.365122 10.020804 3.475684 13 C 3.302987 4.416520 2.969012 10.004181 4.296506 14 C 4.613318 5.899413 2.476920 10.046573 5.731514 15 C 5.742063 6.935324 3.180498 10.373928 6.785916 16 C 4.721743 6.437767 1.300355 8.885933 5.991408 17 C 6.056112 8.061201 2.302756 7.749727 7.368542 18 C 5.252252 7.373490 1.381613 6.857546 6.554309 19 C 8.216952 10.357802 6.488716 1.157267 9.068047 20 C 5.625523 7.859862 2.467326 5.383989 6.844021 21 C 6.528456 8.775516 3.729651 4.825812 7.701816 22 C 7.243602 9.488746 4.874544 3.504942 8.308097 23 C 7.164657 9.371515 5.086823 2.591442 8.136645 24 C 6.349223 8.516779 4.253990 3.506254 7.324887 25 C 5.527208 7.722080 2.875682 4.827685 6.637603 26 C 4.031325 4.377953 4.429000 11.343436 4.664810 27 C 4.406055 4.487620 5.191668 11.523256 4.790833 28 C 5.488880 5.064305 6.537641 12.839362 5.638492 29 C 6.178762 5.521621 7.207364 13.921164 6.310878 30 C 5.918407 5.428875 6.683416 13.782407 6.215453 31 C 4.911772 4.875589 5.357616 12.558051 5.440476 32 H 2.098082 2.150770 6.349040 9.607264 1.080977 33 H 3.229779 2.145388 6.157761 12.253219 3.146329 34 H 3.235869 5.018472 1.929498 8.155136 4.373598 35 H 5.091601 6.135386 3.316865 10.938077 6.148662 36 H 6.929974 8.955692 3.345055 7.701091 8.226969 37 H 6.898064 9.097852 4.065630 5.629531 8.095639 38 H 8.071059 10.295227 5.830996 3.486233 9.102867 39 H 6.606393 8.662444 4.894172 3.488738 7.461987 40 H 5.122206 7.213052 2.531139 5.640912 6.210911 41 H 4.199295 4.553883 4.943581 10.726034 4.595100 42 H 7.124717 6.246301 8.280078 14.923848 7.134958 43 H 6.711405 6.097388 7.438468 14.687988 6.981597 44 H 3.264291 3.957657 4.076514 10.949315 4.120785 45 H 2.522145 4.181759 2.755620 9.193590 3.747489 46 H 5.637466 6.960713 3.005703 9.656647 6.664926 47 H 6.639163 7.924161 3.473323 10.550713 7.744961 48 H 6.092324 6.951994 4.187302 11.338698 6.995597 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387869 1.551794 0.000000 14 C 4.799267 2.544998 1.563318 0.000000 15 C 5.895750 3.918993 2.562195 1.535135 0.000000 16 C 5.460969 2.976564 2.526619 1.506870 2.481707 17 C 7.237189 4.808382 4.825890 3.916766 4.665652 18 C 6.682246 4.390948 4.276526 3.673138 4.351142 19 C 10.351878 8.950590 8.926293 8.920868 9.277195 20 C 7.385780 5.362749 5.287017 4.937540 5.489092 21 C 8.363996 6.396543 6.524325 6.143591 6.775156 22 C 9.235659 7.470962 7.588841 7.340811 7.892302 23 C 9.235451 7.660059 7.623379 7.539378 7.942158 24 C 8.358842 6.822830 6.598861 6.600136 6.884991 25 C 7.391386 5.631123 5.347246 5.240384 5.574362 26 C 3.311992 2.515356 1.525467 2.537235 2.998607 27 C 3.731026 3.582970 2.536060 3.621109 3.663296 28 C 4.390869 4.718159 3.805955 4.763976 4.653396 29 C 4.696745 5.075495 4.348072 5.118547 5.093790 30 C 4.365334 4.385765 3.844213 4.417135 4.636440 31 C 3.675495 3.103685 2.557340 3.122549 3.616535 32 H 3.130745 4.462272 5.222132 6.634949 7.636031 33 H 1.080389 2.862037 3.592690 4.875947 5.919926 34 H 4.384444 2.659766 1.930753 2.487762 3.083563 35 H 4.915123 2.739737 2.163998 1.091829 2.153637 36 H 8.160514 5.769484 5.885370 4.952579 5.662264 37 H 8.605976 6.548401 6.812616 6.305925 7.047811 38 H 10.068570 8.329352 8.548138 8.270001 8.869721 39 H 8.607356 7.279340 6.940861 7.076527 7.227973 40 H 6.849049 5.148778 4.635117 4.618619 4.803495 41 H 4.020787 3.828563 2.732591 3.865132 3.816869 42 H 5.526920 6.122380 5.430866 6.168569 6.056897 43 H 5.009408 5.062145 4.689651 5.088551 5.347397 44 H 2.724527 1.089772 2.184637 2.815759 4.227364 45 H 3.298830 1.089333 2.176866 2.736180 4.181809 46 H 6.072185 4.220916 2.782428 2.168840 1.091215 47 H 6.848086 4.711702 3.512104 2.171721 1.091911 48 H 5.883357 4.244956 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738004 6.606032 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501068 3.716758 1.398980 22 C 5.973235 4.402500 3.771874 2.452088 2.418960 23 C 6.320296 5.196798 4.266119 1.434176 2.792548 24 C 5.541840 4.933550 3.763099 2.452553 2.418762 25 C 4.160343 3.753871 2.487029 3.717968 1.398167 26 C 3.869716 6.254581 5.763593 10.293896 6.770143 27 C 4.878026 7.244882 6.564947 10.538134 7.382438 28 C 6.127616 8.532010 7.913568 11.874376 8.759856 29 C 6.575959 8.988998 8.555621 12.916942 9.552386 30 C 5.869608 8.217463 7.963349 12.727853 9.094799 31 C 4.530674 6.859872 6.611978 11.483293 7.765741 32 H 6.776086 7.968576 7.066387 8.861321 7.144808 33 H 5.741014 7.650192 7.229977 11.269613 8.082837 34 H 2.448335 4.198272 3.183705 7.098943 3.787533 35 H 2.120209 4.266230 4.331740 9.798992 5.703153 36 H 3.489827 1.079255 2.204844 6.597067 2.932504 37 H 4.820732 2.742286 2.723914 4.581858 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183863 5.870723 4.631890 2.673248 3.401376 40 H 3.783053 4.021840 2.686339 4.590883 2.147741 41 H 4.900821 7.148288 6.294728 9.783823 6.925958 42 H 7.639239 10.054338 9.631251 13.935237 10.622323 43 H 6.509883 8.772621 8.658959 13.615402 9.865338 44 H 3.390320 5.162797 5.012916 9.863216 6.125607 45 H 2.567133 3.953423 3.546070 8.109792 4.479579 46 H 2.769495 4.793358 4.199247 8.596884 5.102591 47 H 2.685395 4.465263 4.391486 9.444839 5.586449 48 H 3.436861 5.699093 5.407460 10.257651 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034605 9.074348 9.030403 7.929618 6.722184 27 C 8.706912 9.614748 9.372728 8.158668 7.075341 28 C 10.087035 10.996341 10.732072 9.497195 8.436739 29 C 10.841947 11.850219 11.712320 10.532913 9.391948 30 C 10.317998 11.425042 11.449079 10.364574 9.136111 31 C 8.964108 10.093782 10.177018 9.143579 7.884614 32 H 7.911605 8.349550 8.073599 7.316472 6.821221 33 H 9.087914 10.044817 10.102569 9.209340 8.161380 34 H 5.111330 6.001096 5.843990 4.730830 3.544384 35 H 6.797341 8.065859 8.394495 7.543130 6.170682 36 H 2.929071 4.246124 5.260298 5.270805 4.274884 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269357 9.062949 8.689300 7.422381 6.439944 42 H 11.918760 12.916347 12.750167 11.550388 10.430803 43 H 11.041109 12.200247 12.307977 11.270253 10.009320 44 H 7.080217 8.232713 8.543685 7.774565 6.545551 45 H 5.411010 6.505201 6.800839 6.088232 4.905761 46 H 6.455772 7.444922 7.324913 6.171396 4.940113 47 H 6.781063 7.939156 8.094401 7.132344 5.818840 48 H 7.837404 8.942198 8.944740 7.837502 6.554506 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635015 5.624325 6.446054 7.207869 7.217175 33 H 3.157117 3.669669 4.074439 4.071732 3.605418 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761573 4.036357 4.988124 5.044751 4.092807 36 H 7.308944 8.320419 9.602258 10.029069 9.213603 37 H 8.333504 9.146148 10.511869 11.152745 10.504687 38 H 10.049766 10.635836 12.019126 12.842930 12.371289 39 H 8.154121 8.199400 9.485670 10.614093 10.587028 40 H 5.908091 6.144751 7.484248 8.489275 8.325878 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736717 3.983695 4.915467 4.970124 4.035672 45 H 3.460783 4.488900 5.708140 6.128150 5.421869 46 H 3.319665 3.649489 4.729389 5.435571 5.219396 47 H 4.008629 4.724914 5.635377 5.959179 5.407614 48 H 2.672428 3.194766 3.928536 4.238824 3.853471 31 32 33 34 35 31 C 0.000000 32 H 6.478657 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435242 5.004037 4.964390 0.000000 35 H 2.826508 7.126596 4.787640 3.488938 0.000000 36 H 7.858780 8.777884 8.578526 5.238598 5.210598 37 H 9.129098 8.372544 9.263810 5.639259 6.806676 38 H 11.024704 9.101846 10.881004 7.023357 8.932357 39 H 9.441591 7.363930 9.483485 5.015660 8.082010 40 H 7.132757 6.461782 7.580576 2.761139 5.632133 41 H 3.363317 5.285666 4.228002 3.181218 4.520391 42 H 3.383823 7.988011 4.836122 6.933094 6.051109 43 H 2.132349 8.003827 4.109344 6.554703 4.561184 44 H 2.796544 5.157871 2.684951 3.642909 2.565390 45 H 4.097459 4.597669 3.787442 2.557342 3.027403 46 H 4.243289 7.408115 6.250021 2.659248 3.059987 47 H 4.430731 8.591757 6.841194 3.889467 2.515439 48 H 3.071865 7.889230 5.747725 3.759650 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316771 0.000000 38 H 4.708827 2.456551 0.000000 39 H 6.282356 4.951177 4.297158 0.000000 40 H 4.743925 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819892 10.106363 7.360442 5.463414 42 H 11.090383 12.235036 13.914219 11.590666 9.507930 43 H 9.719744 11.143870 13.114566 11.545652 9.241597 44 H 6.058486 7.090677 9.037119 8.289128 6.108400 45 H 4.861919 5.513451 7.321454 6.658288 4.598192 46 H 5.801118 6.886465 8.469206 6.398362 4.060865 47 H 5.352408 6.962329 8.867712 7.551782 5.161310 48 H 6.692314 8.111159 9.929707 8.105152 5.719206 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474226 5.969104 4.509648 0.000000 45 H 4.571751 7.185847 6.067295 1.770541 0.000000 46 H 3.490882 6.389649 6.052976 4.763502 4.409065 47 H 4.893819 6.872695 5.986165 4.913121 4.827651 48 H 3.557323 5.134211 4.548540 4.419578 4.743737 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301518 0.0724440 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4756984382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-66937.chk" B after Tr= 0.000018 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000040 0.000019 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3531 3388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2848 2393. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 2 cycles NFock= 2 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 -0.000000036 0.000000366 -0.000000024 2 9 0.000000262 0.000000846 0.000000484 3 9 -0.000000062 0.000000572 0.000000063 4 8 -0.000000126 0.000000023 -0.000000013 5 7 0.000000483 -0.000000063 0.000000302 6 7 0.000000446 -0.000000410 0.000000251 7 7 0.000000579 -0.000000114 0.000000550 8 7 -0.000000142 -0.000000132 -0.000000074 9 7 -0.000000367 -0.000001709 -0.000000730 10 6 0.000000621 -0.000000648 0.000000516 11 6 0.000000450 0.000000069 0.000000680 12 6 0.000000258 0.000000090 0.000000385 13 6 0.000000200 0.000000413 0.000000168 14 6 -0.000000099 0.000000411 0.000000036 15 6 -0.000000221 0.000000617 -0.000000174 16 6 -0.000000230 0.000000376 -0.000000081 17 6 -0.000000053 0.000000013 -0.000000145 18 6 -0.000000162 -0.000000205 -0.000000202 19 6 -0.000000738 -0.000001232 -0.000000990 20 6 -0.000000241 -0.000000488 -0.000000424 21 6 -0.000000197 -0.000000771 -0.000000316 22 6 -0.000000067 -0.000001107 -0.000000503 23 6 -0.000000335 -0.000001119 -0.000000513 24 6 -0.000000445 -0.000000871 -0.000000445 25 6 -0.000000266 -0.000000602 -0.000000422 26 6 0.000000103 0.000000476 0.000000237 27 6 -0.000000021 0.000000443 0.000000088 28 6 0.000000042 0.000000629 0.000000215 29 6 0.000000146 0.000000910 0.000000319 30 6 0.000000252 0.000000989 0.000000395 31 6 0.000000273 0.000000717 0.000000395 32 1 0.000000597 -0.000000701 0.000000414 33 1 0.000000634 0.000000224 0.000000690 34 1 -0.000000074 -0.000000091 -0.000000159 35 1 -0.000000023 0.000000596 0.000000124 36 1 -0.000000133 -0.000000087 -0.000000142 37 1 -0.000000164 -0.000000612 -0.000000241 38 1 -0.000000255 -0.000001141 -0.000000516 39 1 -0.000000496 -0.000000967 -0.000000690 40 1 -0.000000376 -0.000000447 -0.000000463 41 1 -0.000000087 0.000000235 -0.000000038 42 1 0.000000164 0.000001056 0.000000393 43 1 0.000000319 0.000001176 0.000000563 44 1 0.000000426 0.000000271 0.000000442 45 1 0.000000284 0.000000043 0.000000282 46 1 -0.000000423 0.000000441 -0.000000321 47 1 -0.000000414 0.000000723 -0.000000252 48 1 -0.000000285 0.000000788 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001709 RMS 0.000000494 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 0.000000062 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 36 89 DE= -1.04D-10 DEPred=-1.10D-10 R= 9.45D-01 Trust test= 9.45D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00290 0.00400 0.00505 0.00641 Eigenvalues --- 0.00871 0.00999 0.01241 0.01450 0.01655 Eigenvalues --- 0.01814 0.01899 0.02033 0.02112 0.02125 Eigenvalues --- 0.02175 0.02187 0.02212 0.02218 0.02230 Eigenvalues --- 0.02234 0.02238 0.02260 0.02264 0.02273 Eigenvalues --- 0.02288 0.02299 0.02308 0.02342 0.02447 Eigenvalues --- 0.02504 0.02534 0.02750 0.03294 0.04436 Eigenvalues --- 0.04853 0.04992 0.05187 0.05375 0.05537 Eigenvalues --- 0.05613 0.05951 0.06694 0.06954 0.07261 Eigenvalues --- 0.07909 0.08499 0.08619 0.09617 0.12612 Eigenvalues --- 0.15035 0.15327 0.15710 0.15906 0.15969 Eigenvalues --- 0.15981 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16016 0.16035 0.16271 0.17322 0.17611 Eigenvalues --- 0.18819 0.19164 0.20118 0.21676 0.22033 Eigenvalues --- 0.22278 0.22832 0.23047 0.23304 0.23513 Eigenvalues --- 0.23770 0.24156 0.24548 0.24819 0.24942 Eigenvalues --- 0.25004 0.25157 0.25756 0.25999 0.26809 Eigenvalues --- 0.27566 0.29198 0.29594 0.30364 0.30808 Eigenvalues --- 0.32933 0.33681 0.34159 0.34526 0.34697 Eigenvalues --- 0.34721 0.34925 0.35017 0.35192 0.35506 Eigenvalues --- 0.35536 0.35570 0.35600 0.35607 0.35664 Eigenvalues --- 0.35824 0.36003 0.36071 0.36341 0.36612 Eigenvalues --- 0.38653 0.40089 0.40507 0.42394 0.42713 Eigenvalues --- 0.43349 0.43712 0.45235 0.46090 0.46256 Eigenvalues --- 0.46903 0.47281 0.47447 0.47616 0.47926 Eigenvalues --- 0.48484 0.49117 0.50034 0.51352 0.52016 Eigenvalues --- 0.52471 0.53050 0.54017 0.55528 0.59909 Eigenvalues --- 0.63882 0.67184 1.30426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.28201136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88141883D-03 Quartic linear search produced a step of 0.02541. Iteration 1 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 -0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 -0.00000 2.84757 R25 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 -0.00000 0.00000 0.00000 2.06341 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 -0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 -0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 -0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 0.00000 -0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 -0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 -0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 -0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 -0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 0.00000 1.91600 A20 1.89688 -0.00000 -0.00000 0.00000 0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 -0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 0.00000 -0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 -0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 -0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 0.00000 -0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 0.00000 0.00000 -0.00000 -0.00000 1.90820 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 -0.00000 -0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 -0.00000 0.00000 0.00000 2.15871 A42 1.92825 0.00000 -0.00000 0.00000 0.00000 1.92825 A43 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10983 A44 2.24489 -0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 -0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 -0.00000 -0.00000 0.00000 0.00000 2.10769 A52 2.09779 -0.00000 -0.00000 0.00000 0.00000 2.09779 A53 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07757 A54 2.08974 0.00000 -0.00000 0.00000 0.00000 2.08974 A55 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 -0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A59 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09011 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 -0.00000 -0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 -0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 -0.00000 0.00000 0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 -0.00000 -0.00000 0.00000 0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 -0.00000 -0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 -0.00000 0.00000 0.00000 2.06857 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 -0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 0.00000 -0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 -0.00000 -0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 0.00000 -0.00000 0.00000 0.00000 2.07825 A82 2.05345 -0.00000 -0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 -0.00000 -0.00000 -0.00000 3.14103 A85 3.14235 -0.00000 -0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D2 3.11358 -0.00000 0.00000 -0.00000 -0.00000 3.11358 D3 0.00692 0.00000 0.00000 -0.00000 0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25992 0.00000 0.00000 -0.00001 -0.00001 1.25992 D6 -0.84859 -0.00000 0.00000 -0.00001 -0.00001 -0.84859 D7 -2.94679 0.00000 0.00000 -0.00000 -0.00000 -2.94679 D8 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D9 3.11697 -0.00000 0.00000 0.00000 0.00000 3.11698 D10 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00203 D11 -3.13520 0.00000 -0.00000 -0.00000 -0.00000 -3.13520 D12 -3.11483 0.00000 -0.00000 -0.00000 -0.00000 -3.11484 D13 0.03519 0.00000 -0.00000 -0.00000 -0.00001 0.03518 D14 -1.56593 0.00000 0.00000 0.00002 0.00002 -1.56591 D15 2.57477 0.00000 0.00000 0.00002 0.00002 2.57479 D16 0.53457 0.00000 0.00000 0.00002 0.00002 0.53459 D17 1.54398 0.00000 0.00000 0.00002 0.00003 1.54401 D18 -0.59851 0.00000 0.00000 0.00003 0.00003 -0.59848 D19 -2.63871 0.00000 0.00000 0.00003 0.00003 -2.63868 D20 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13543 -0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00179 0.00000 -0.00000 -0.00000 -0.00000 0.00179 D25 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D26 -0.00713 0.00000 0.00000 -0.00000 -0.00000 -0.00713 D27 -3.12025 0.00000 -0.00000 0.00000 0.00000 -3.12025 D28 0.01279 0.00000 -0.00000 0.00000 0.00000 0.01279 D29 -3.14122 0.00000 -0.00000 0.00000 0.00000 -3.14122 D30 0.91991 0.00000 0.00000 0.00002 0.00002 0.91992 D31 3.03581 0.00000 0.00000 0.00002 0.00002 3.03582 D32 -1.12896 0.00000 0.00000 0.00001 0.00002 -1.12894 D33 3.04687 0.00000 0.00000 0.00001 0.00001 3.04688 D34 -1.12042 0.00000 0.00000 0.00001 0.00001 -1.12041 D35 0.99800 0.00000 0.00000 0.00001 0.00001 0.99801 D36 -1.14585 0.00000 0.00000 0.00001 0.00001 -1.14583 D37 0.97005 0.00000 0.00000 0.00001 0.00001 0.97007 D38 3.08847 0.00000 0.00000 0.00001 0.00001 3.08849 D39 -1.05191 0.00000 0.00000 0.00000 0.00000 -1.05190 D40 1.07795 0.00000 0.00000 0.00000 0.00000 1.07795 D41 -3.13993 0.00000 0.00000 0.00001 0.00001 -3.13992 D42 3.12061 0.00000 0.00000 0.00000 0.00000 3.12062 D43 -1.03272 0.00000 0.00000 0.00000 0.00000 -1.03272 D44 1.03259 0.00000 0.00000 0.00000 0.00000 1.03260 D45 1.01066 0.00000 0.00000 0.00000 0.00000 1.01067 D46 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D47 -1.07736 0.00000 0.00000 0.00000 0.00000 -1.07735 D48 -0.01145 0.00000 -0.00000 0.00000 0.00000 -0.01144 D49 -3.13674 0.00000 -0.00000 0.00000 0.00000 -3.13674 D50 2.06645 -0.00000 -0.00000 0.00000 0.00000 2.06645 D51 -1.05884 -0.00000 -0.00000 0.00000 0.00000 -1.05884 D52 -2.10762 0.00000 -0.00000 0.00000 0.00000 -2.10762 D53 1.05027 0.00000 -0.00000 0.00000 0.00000 1.05027 D54 1.00237 0.00000 -0.00000 0.00000 0.00000 1.00238 D55 3.09682 0.00000 -0.00000 0.00000 0.00000 3.09682 D56 -1.09521 0.00000 -0.00000 0.00000 0.00000 -1.09521 D57 -1.14168 -0.00000 0.00000 0.00000 0.00000 -1.14168 D58 0.95277 -0.00000 0.00000 0.00000 0.00000 0.95277 D59 3.04392 -0.00000 0.00000 0.00000 0.00000 3.04392 D60 3.07894 0.00000 -0.00000 0.00000 0.00000 3.07894 D61 -1.10980 0.00000 -0.00000 0.00000 0.00000 -1.10980 D62 0.98135 0.00000 -0.00000 0.00000 0.00000 0.98135 D63 2.38499 0.00000 -0.00000 0.00001 0.00001 2.38500 D64 -0.78759 0.00000 -0.00000 0.00001 0.00001 -0.78758 D65 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-0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 -0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.071273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977028 7.926716 6.671579 2 9 0 -1.995455 10.816324 2.821841 3 9 0 2.361755 9.384817 -0.060065 4 8 0 1.085290 8.420415 4.463540 5 7 0 1.126610 11.194089 5.091343 6 7 0 2.136284 10.915644 5.946889 7 7 0 2.712339 12.610406 4.572608 8 7 0 -0.491018 7.381831 6.489713 9 7 0 3.766950 4.254490 11.993197 10 6 0 3.059229 11.788155 5.596747 11 6 0 1.491647 12.203727 4.282792 12 6 0 -0.102493 10.427923 5.113355 13 6 0 -0.055455 9.191594 4.176692 14 6 0 -1.349975 8.337175 4.372016 15 6 0 -1.364829 7.114943 3.443271 16 6 0 -1.476359 7.878736 5.801882 17 6 0 -2.193048 7.230470 8.033366 18 6 0 -0.873623 7.014380 7.765428 19 6 0 2.984416 4.723216 11.281015 20 6 0 0.121732 6.432065 8.682926 21 6 0 -0.114353 6.373207 10.060586 22 6 0 0.817843 5.811648 10.914938 23 6 0 2.013774 5.303465 10.398958 24 6 0 2.264856 5.364411 9.025772 25 6 0 1.323537 5.925139 8.179379 26 6 0 0.066495 9.650689 2.727068 27 6 0 1.175779 9.299294 1.962180 28 6 0 1.278306 9.739975 0.654526 29 6 0 0.313152 10.529167 0.055921 30 6 0 -0.798742 10.887147 0.807628 31 6 0 -0.898467 10.445654 2.113527 32 1 0 4.014158 11.838599 6.100807 33 1 0 0.844473 12.606683 3.517263 34 1 0 0.922077 7.982225 5.321098 35 1 0 -2.207825 8.970863 4.138301 36 1 0 -2.743245 7.005139 8.934089 37 1 0 -1.027609 6.784232 10.475231 38 1 0 0.628356 5.772022 11.981169 39 1 0 3.192672 4.970695 8.627406 40 1 0 1.512998 5.967372 7.114096 41 1 0 1.952769 8.683995 2.394437 42 1 0 0.432501 10.852813 -0.970789 43 1 0 -1.588964 11.502915 0.395294 44 1 0 -0.928823 11.082236 4.836490 45 1 0 -0.243717 10.104450 6.143922 46 1 0 -0.480524 6.499503 3.616447 47 1 0 -2.253866 6.508303 3.627314 48 1 0 -1.373941 7.424051 2.396771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912616 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649903 4.233975 4.798171 0.000000 5 N 5.478386 3.878226 5.597861 2.844136 0.000000 6 N 5.966978 5.181414 6.203045 3.087244 1.352380 7 N 7.662345 5.333595 5.655881 4.496132 2.188510 8 N 2.551514 5.245223 7.419560 2.769256 4.370981 9 N 9.342703 12.663993 13.174822 9.013432 10.137308 10 C 7.245852 5.847596 6.185630 4.064758 2.084073 11 C 6.630851 4.027299 5.250119 3.809363 1.344015 12 C 4.116679 2.997531 5.824506 2.421400 1.448513 13 C 4.044746 2.870360 4.881634 1.406520 2.498770 14 C 2.846712 2.994305 5.875188 2.438405 3.848748 15 C 3.698667 3.805797 5.595812 2.957751 5.055971 16 C 1.735132 4.216578 7.166717 2.940514 4.274562 17 C 1.718676 6.329090 9.533681 4.990704 5.948605 18 C 2.540310 6.336587 8.793462 4.088610 5.349919 19 C 8.188292 11.553471 12.277553 7.984605 9.145254 20 C 3.985199 7.619483 9.496123 4.762898 6.048646 21 C 4.700390 8.699382 10.845666 6.079237 7.033794 22 C 6.072945 9.922683 11.644823 6.964031 7.936011 23 C 6.758913 10.192067 11.232528 6.768061 7.978552 24 C 6.291659 9.293135 9.936070 5.616449 7.124639 25 C 4.977412 7.977631 8.996427 4.482256 6.110366 26 C 5.272028 2.370511 3.620361 2.359418 3.015912 27 C 6.427146 3.618994 2.345918 2.652814 3.658460 28 C 7.589513 4.071031 1.345600 4.035726 4.671489 29 C 7.833580 3.614200 2.349418 4.946731 5.143862 30 C 6.920622 2.343969 3.605362 4.795836 4.706529 31 C 5.607254 1.357382 4.059424 3.682316 3.678108 32 H 8.031519 6.921857 6.834313 4.789874 3.126075 33 H 6.815840 3.428438 5.047755 4.298636 2.133718 34 H 4.126730 4.773928 5.744288 0.976756 3.226560 35 H 2.845947 2.276816 6.219220 3.354606 4.119403 36 H 2.454162 7.241815 10.612195 6.053634 6.876756 37 H 4.424169 8.704531 11.368522 6.578895 7.285173 38 H 6.770025 10.780661 12.690479 7.983577 8.781615 39 H 7.115372 9.736150 9.779931 5.803396 7.450032 40 H 4.918860 7.365122 7.991740 3.636729 5.617775 41 H 6.570412 4.507546 2.585150 2.259023 3.775767 42 H 8.865253 4.503370 2.589682 5.989543 6.111276 43 H 7.355792 2.554364 4.505760 5.762297 5.433470 44 H 4.185690 2.295043 6.138843 3.358725 2.074191 45 H 3.534393 3.822508 6.767260 2.725053 2.042800 46 H 4.195629 4.643421 5.469948 2.619016 5.176614 47 H 3.435463 4.390285 6.570772 3.937690 5.960502 48 H 4.593098 3.474835 4.882219 3.363346 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436802 6.424545 0.000000 9 N 9.142641 11.224912 7.628819 0.000000 10 C 1.317460 1.358414 5.728641 9.908155 0.000000 11 C 2.200894 1.318890 5.661462 11.305650 2.087221 12 C 2.438190 3.602626 3.365114 10.020782 3.475684 13 C 3.302979 4.416527 2.969011 10.004175 4.296503 14 C 4.613320 5.899418 2.476920 10.046573 5.731518 15 C 5.742057 6.935331 3.180501 10.373937 6.785916 16 C 4.721761 6.437780 1.300355 8.885934 5.991427 17 C 6.056154 8.061227 2.302755 7.749729 7.368583 18 C 5.252284 7.373515 1.381613 6.857546 6.554344 19 C 8.216957 10.357823 6.488716 1.157267 9.068068 20 C 5.625549 7.859889 2.467326 5.383989 6.844055 21 C 6.528522 8.775575 3.729655 4.825812 7.701891 22 C 7.243657 9.488802 4.874547 3.504941 8.308165 23 C 7.164669 9.371538 5.086824 2.591442 8.136671 24 C 6.349192 8.516769 4.253988 3.506254 7.324870 25 C 5.527179 7.722069 2.875679 4.827685 6.637587 26 C 4.031301 4.377949 4.429000 11.343433 4.664791 27 C 4.406026 4.487629 5.191670 11.523260 4.790813 28 C 5.488846 5.064306 6.537642 12.839367 5.638464 29 C 6.178728 5.521605 7.207365 13.921165 6.310843 30 C 5.918378 5.428848 6.683415 13.782403 6.215418 31 C 4.911748 4.875567 5.357615 12.558045 5.440449 32 H 2.098082 2.150770 6.349066 9.607292 1.080977 33 H 3.229779 2.145388 6.157766 12.253222 3.146329 34 H 3.235871 5.018498 1.929501 8.155135 4.373614 35 H 5.091605 6.135382 3.316865 10.938076 6.148663 36 H 6.930022 8.955720 3.345055 7.701094 8.227016 37 H 6.898164 9.097937 4.065637 5.629530 8.095745 38 H 8.071135 10.295302 5.831000 3.486233 9.102958 39 H 6.606326 8.662406 4.894168 3.488738 7.461934 40 H 5.122133 7.213007 2.531132 5.640912 6.210852 41 H 4.199268 4.553908 4.943583 10.726041 4.595090 42 H 7.124682 6.246282 8.280078 14.923851 7.134920 43 H 6.711376 6.097352 7.438466 14.687983 6.981560 44 H 3.264295 3.957651 4.076496 10.949286 4.120785 45 H 2.522154 4.181759 2.755610 9.193557 3.747494 46 H 5.637459 6.960729 3.005707 9.656659 6.664929 47 H 6.639163 7.924167 3.473329 10.550729 7.744964 48 H 6.092310 6.951994 4.187304 11.338707 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387880 1.551793 0.000000 14 C 4.799271 2.545000 1.563318 0.000000 15 C 5.895759 3.918994 2.562195 1.535135 0.000000 16 C 5.460975 2.976564 2.526620 1.506870 2.481706 17 C 7.237200 4.808387 4.825894 3.916766 4.665648 18 C 6.682259 4.390946 4.276527 3.673138 4.351142 19 C 10.351885 8.950570 8.926288 8.920869 9.277204 20 C 7.385793 5.362741 5.287016 4.937541 5.489096 21 C 8.364036 6.396558 6.524337 6.143595 6.775154 22 C 9.235694 7.470969 7.588850 7.340814 7.892303 23 C 9.235460 7.660043 7.623375 7.539379 7.942165 24 C 8.358825 6.822793 6.598845 6.600134 6.885005 25 C 7.391368 5.631086 5.347228 5.240381 5.574375 26 C 3.311999 2.515357 1.525467 2.537234 2.998607 27 C 3.731051 3.582972 2.536059 3.621106 3.663292 28 C 4.390888 4.718161 3.805955 4.763973 4.653391 29 C 4.696748 5.075496 4.348072 5.118544 5.093789 30 C 4.365321 4.385766 3.844213 4.417135 4.636442 31 C 3.675483 3.103685 2.557340 3.122549 3.616538 32 H 3.130745 4.462273 5.222127 6.634953 7.636028 33 H 1.080389 2.862036 3.592708 4.875951 5.919941 34 H 4.384469 2.659763 1.930752 2.487763 3.083561 35 H 4.915117 2.739741 2.163999 1.091829 2.153636 36 H 8.160526 5.769491 5.885374 4.952578 5.662258 37 H 8.606037 6.548437 6.812640 6.305933 7.047805 38 H 10.068620 8.329371 8.548153 8.270007 8.869719 39 H 8.607317 7.279286 6.940834 7.076523 7.227992 40 H 6.849004 5.148717 4.635083 4.618613 4.803516 41 H 4.020825 3.828565 2.732591 3.865128 3.816861 42 H 5.526922 6.122382 5.430866 6.168566 6.056896 43 H 5.009385 5.062145 4.689651 5.088550 5.347401 44 H 2.724518 1.089771 2.184636 2.815753 4.227361 45 H 3.298827 1.089333 2.176866 2.736187 4.181813 46 H 6.072203 4.220916 2.782429 2.168840 1.091215 47 H 6.848092 4.711703 3.512103 2.171721 1.091911 48 H 5.883364 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598217 2.533295 1.473644 4.226723 0.000000 21 C 4.717863 3.027457 2.501069 3.716757 1.398980 22 C 5.973237 4.402497 3.771875 2.452088 2.418960 23 C 6.320297 5.196799 4.266119 1.434175 2.792548 24 C 5.541839 4.933554 3.763099 2.452553 2.418762 25 C 4.160342 3.753876 2.487029 3.717968 1.398167 26 C 3.869716 6.254582 5.763594 10.293894 6.770143 27 C 4.878026 7.244883 6.564950 10.538137 7.382442 28 C 6.127615 8.532010 7.913570 11.874382 8.759860 29 C 6.575957 8.988998 8.555622 12.916944 9.552388 30 C 5.869607 8.217461 7.963348 12.727850 9.094798 31 C 4.530672 6.859872 6.611977 11.483288 7.765739 32 H 6.776109 7.968629 7.066431 8.861353 7.144853 33 H 5.741013 7.650189 7.229980 11.269616 8.082842 34 H 2.448338 4.198278 3.183711 7.098943 3.787538 35 H 2.120210 4.266230 4.331740 9.798991 5.703153 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820737 2.742276 2.723915 4.581857 2.158092 38 H 6.859420 5.066807 4.644552 2.672307 3.401577 39 H 6.183861 5.870728 4.631891 2.673248 3.401376 40 H 3.783051 4.021847 2.686340 4.590883 2.147741 41 H 4.900821 7.148291 6.294732 9.783830 6.925964 42 H 7.639238 10.054336 9.631251 13.935240 10.622325 43 H 6.509881 8.772619 8.658957 13.615397 9.865336 44 H 3.390309 5.162788 5.012901 9.863188 6.125588 45 H 2.567139 3.953435 3.546068 8.109762 4.479566 46 H 2.769494 4.793352 4.199246 8.596895 5.102594 47 H 2.685395 4.465257 4.391488 9.444854 5.586455 48 H 3.436861 5.699089 5.407460 10.257659 6.537340 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034617 9.074358 9.030402 7.929606 6.722170 27 C 8.706928 9.614763 9.372732 8.158660 7.075331 28 C 10.087050 10.996356 10.732078 9.497189 8.436731 29 C 10.841959 11.850230 11.712322 10.532905 9.391939 30 C 10.318007 11.425050 11.449077 10.364562 9.136099 31 C 8.964117 10.093789 10.177014 9.143565 7.884600 32 H 7.911697 8.349636 8.073637 7.316460 6.821210 33 H 9.087939 10.044840 10.102573 9.209324 8.161363 34 H 5.111347 6.001110 5.843991 4.730816 3.544368 35 H 6.797345 8.065862 8.394494 7.543126 6.170678 36 H 2.929062 4.246119 5.260300 5.270812 4.274892 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867858 39 H 3.867487 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867026 3.388491 2.140878 1.082823 41 H 8.269375 9.062967 8.689308 7.422375 6.439935 42 H 11.918772 12.916359 12.750170 11.550381 10.430794 43 H 11.041116 12.200252 12.307973 11.270240 10.009307 44 H 7.080218 8.232708 8.543660 7.774522 6.545509 45 H 5.411022 6.505202 6.800813 6.088183 4.905712 46 H 6.455769 7.444923 7.324922 6.171413 4.940129 47 H 6.781058 7.939155 8.094414 7.132368 5.818864 48 H 7.837404 8.942200 8.944747 7.837513 6.554516 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634990 5.624296 6.446013 7.207823 7.217134 33 H 3.157144 3.669723 4.074492 4.071764 3.605424 34 H 3.200747 3.616817 4.999347 5.880458 5.636595 35 H 2.761570 4.036352 4.988119 5.044746 4.092803 36 H 7.308945 8.320421 9.602258 10.029068 9.213601 37 H 8.333527 9.146173 10.511893 11.152767 10.504706 38 H 10.049782 10.635857 12.019148 12.842948 12.371303 39 H 8.154098 8.199382 9.485654 10.614076 10.587008 40 H 5.908063 6.144726 7.484227 8.489254 8.325856 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983703 4.915476 4.970134 4.035680 45 H 3.460783 4.488898 5.708140 6.128152 5.421872 46 H 3.319668 3.649489 4.729389 5.435574 5.219402 47 H 4.008628 4.724909 5.635371 5.959176 5.407614 48 H 2.672427 3.194757 3.928528 4.238821 3.853474 31 32 33 34 35 31 C 0.000000 32 H 6.478625 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435242 5.004051 4.964418 0.000000 35 H 2.826506 7.126599 4.787629 3.488940 0.000000 36 H 7.858779 8.777944 8.578520 5.238605 5.210598 37 H 9.129117 8.372671 9.263851 5.639287 6.806684 38 H 11.024717 9.101959 10.881038 7.023376 8.932362 39 H 9.441568 7.363874 9.483454 5.015635 8.082004 40 H 7.132732 6.461722 7.580539 2.761098 5.632126 41 H 3.363317 5.285644 4.228065 3.181218 4.520387 42 H 3.383823 7.987960 4.836154 6.933094 6.051103 43 H 2.132349 8.003783 4.109332 6.554703 4.561181 44 H 2.796549 5.157873 2.684935 3.642903 2.565387 45 H 4.097462 4.597677 3.787435 2.557333 3.027417 46 H 4.243295 7.408114 6.250048 2.659246 3.059987 47 H 4.430732 8.591760 6.841202 3.889468 2.515438 48 H 3.071870 7.889216 5.747741 3.759647 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316749 0.000000 38 H 4.708818 2.456550 0.000000 39 H 6.282366 4.951176 4.297158 0.000000 40 H 4.743937 4.291757 4.950672 2.470785 0.000000 41 H 8.224241 8.819920 10.106388 7.360425 5.463389 42 H 11.090381 12.235057 13.914237 11.590651 9.507911 43 H 9.719741 11.143887 13.114577 11.545632 9.241575 44 H 6.058479 7.090698 9.037124 8.289072 6.108340 45 H 4.861934 5.513490 7.321468 6.658221 4.598119 46 H 5.801110 6.886457 8.469204 6.398385 4.060892 47 H 5.352400 6.962313 8.867705 7.551816 5.161348 48 H 6.692309 8.111155 9.929707 8.105166 5.719221 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474233 5.969114 4.509654 0.000000 45 H 4.571748 7.185849 6.067299 1.770541 0.000000 46 H 3.490878 6.389652 6.052983 4.763499 4.409064 47 H 4.893812 6.872691 5.986167 4.913116 4.827658 48 H 3.557311 5.134208 4.548547 4.419579 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724440 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4755136394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000018 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2848 2393. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000029 0.000000371 0.000000065 2 9 0.000000323 0.000000806 0.000000435 3 9 0.000000019 0.000000576 0.000000045 4 8 0.000000041 0.000000007 -0.000000016 5 7 0.000000350 -0.000000116 0.000000448 6 7 0.000000427 -0.000000271 0.000000427 7 7 0.000000744 -0.000000249 0.000000811 8 7 -0.000000178 -0.000000037 -0.000000273 9 7 -0.000000582 -0.000001616 -0.000000917 10 6 0.000000556 -0.000000462 0.000000296 11 6 0.000000597 -0.000000088 0.000000482 12 6 0.000000295 0.000000069 0.000000302 13 6 -0.000000072 0.000000297 0.000000070 14 6 -0.000000090 0.000000487 0.000000040 15 6 -0.000000304 0.000000642 -0.000000158 16 6 -0.000000006 0.000000202 -0.000000069 17 6 -0.000000173 -0.000000005 -0.000000133 18 6 -0.000000206 -0.000000163 -0.000000132 19 6 -0.000000159 -0.000001564 -0.000000480 20 6 -0.000000230 -0.000000505 -0.000000292 21 6 -0.000000205 -0.000000618 -0.000000390 22 6 -0.000000385 -0.000000905 -0.000000442 23 6 -0.000000425 -0.000001072 -0.000000646 24 6 -0.000000378 -0.000000942 -0.000000732 25 6 -0.000000395 -0.000000635 -0.000000485 26 6 0.000000057 0.000000540 0.000000190 27 6 0.000000056 0.000000447 0.000000095 28 6 -0.000000031 0.000000676 0.000000204 29 6 0.000000150 0.000000899 0.000000321 30 6 0.000000230 0.000000936 0.000000457 31 6 0.000000172 0.000000798 0.000000370 32 1 0.000000536 -0.000000717 0.000000424 33 1 0.000000565 0.000000270 0.000000600 34 1 -0.000000081 -0.000000099 -0.000000065 35 1 0.000000047 0.000000631 0.000000169 36 1 -0.000000125 -0.000000062 -0.000000154 37 1 -0.000000085 -0.000000598 -0.000000242 38 1 -0.000000217 -0.000001115 -0.000000431 39 1 -0.000000476 -0.000001046 -0.000000693 40 1 -0.000000367 -0.000000496 -0.000000482 41 1 -0.000000062 0.000000249 -0.000000030 42 1 0.000000164 0.000001056 0.000000383 43 1 0.000000320 0.000001148 0.000000560 44 1 0.000000378 0.000000325 0.000000450 45 1 0.000000301 -0.000000015 0.000000299 46 1 -0.000000387 0.000000436 -0.000000307 47 1 -0.000000391 0.000000738 -0.000000243 48 1 -0.000000289 0.000000788 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001616 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000066 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 36 90 DE= 3.55D-11 DEPred=-3.07D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00290 0.00334 0.00395 0.00649 Eigenvalues --- 0.00862 0.00978 0.01235 0.01429 0.01652 Eigenvalues --- 0.01814 0.01898 0.02007 0.02109 0.02125 Eigenvalues --- 0.02175 0.02187 0.02215 0.02217 0.02230 Eigenvalues --- 0.02234 0.02238 0.02259 0.02264 0.02273 Eigenvalues --- 0.02284 0.02299 0.02308 0.02341 0.02447 Eigenvalues --- 0.02496 0.02531 0.02762 0.03292 0.04445 Eigenvalues --- 0.04853 0.04969 0.05175 0.05383 0.05532 Eigenvalues --- 0.05611 0.05953 0.06690 0.06945 0.07223 Eigenvalues --- 0.07381 0.08489 0.08565 0.09596 0.12589 Eigenvalues --- 0.14942 0.15238 0.15713 0.15907 0.15965 Eigenvalues --- 0.15977 0.15999 0.16001 0.16004 0.16013 Eigenvalues --- 0.16026 0.16035 0.16256 0.17300 0.17476 Eigenvalues --- 0.18823 0.19228 0.20088 0.21542 0.22033 Eigenvalues --- 0.22263 0.22764 0.23056 0.23307 0.23523 Eigenvalues --- 0.23767 0.24153 0.24532 0.24804 0.24946 Eigenvalues --- 0.25002 0.25159 0.25748 0.25991 0.26742 Eigenvalues --- 0.27509 0.29156 0.29593 0.30372 0.30757 Eigenvalues --- 0.32938 0.33687 0.34112 0.34535 0.34688 Eigenvalues --- 0.34721 0.34931 0.35020 0.35194 0.35502 Eigenvalues --- 0.35537 0.35568 0.35601 0.35606 0.35666 Eigenvalues --- 0.35818 0.36006 0.36073 0.36325 0.36614 Eigenvalues --- 0.38696 0.40021 0.40554 0.42382 0.42717 Eigenvalues --- 0.43308 0.43669 0.45291 0.46088 0.46191 Eigenvalues --- 0.46921 0.47304 0.47483 0.47595 0.47935 Eigenvalues --- 0.48459 0.49049 0.50013 0.51312 0.52066 Eigenvalues --- 0.52510 0.53053 0.54020 0.55509 0.59917 Eigenvalues --- 0.63766 0.67150 1.30439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.12889168D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50587 0.49413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R29 2.57681 0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 -0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 -0.00000 0.00000 2.61484 R46 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 0.00000 2.26132 A6 1.79111 0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 -0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 -0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 -0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 -0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 0.00000 -0.00000 0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 -0.00000 0.00000 1.92458 A23 1.86918 -0.00000 -0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 -0.00000 -0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 -0.00000 0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 -0.00000 0.00000 -0.00000 1.88247 A30 1.90820 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 -0.00000 0.00000 0.00000 1.88998 A33 1.92323 -0.00000 -0.00000 0.00000 0.00000 1.92323 A34 1.92649 -0.00000 0.00000 -0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.936638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977019 7.926740 6.671587 2 9 0 -1.995460 10.816311 2.821832 3 9 0 2.361770 9.384828 -0.060056 4 8 0 1.085294 8.420424 4.463546 5 7 0 1.126597 11.194099 5.091343 6 7 0 2.136269 10.915663 5.946893 7 7 0 2.712319 12.610425 4.572611 8 7 0 -0.491016 7.381825 6.489712 9 7 0 3.766942 4.254454 11.993185 10 6 0 3.059210 11.788178 5.596752 11 6 0 1.491630 12.203738 4.282790 12 6 0 -0.102502 10.427927 5.113353 13 6 0 -0.055454 9.191595 4.176692 14 6 0 -1.349970 8.337171 4.372015 15 6 0 -1.364815 7.114935 3.443275 16 6 0 -1.476355 7.878737 5.801883 17 6 0 -2.193040 7.230494 8.033375 18 6 0 -0.873619 7.014387 7.765431 19 6 0 2.984410 4.723188 11.281006 20 6 0 0.121734 6.432064 8.682926 21 6 0 -0.114334 6.373235 10.060590 22 6 0 0.817859 5.811667 10.914940 23 6 0 2.013771 5.303446 10.398953 24 6 0 2.264837 5.364364 9.025762 25 6 0 1.323521 5.925102 8.179372 26 6 0 0.066497 9.650688 2.727067 27 6 0 1.175786 9.299300 1.962184 28 6 0 1.278316 9.739979 0.654530 29 6 0 0.313159 10.529164 0.055920 30 6 0 -0.798741 10.887138 0.807622 31 6 0 -0.898468 10.445646 2.113522 32 1 0 4.014137 11.838629 6.100815 33 1 0 0.844456 12.606688 3.517258 34 1 0 0.922080 7.982230 5.321101 35 1 0 -2.207823 8.970853 4.138295 36 1 0 -2.743234 7.005173 8.934102 37 1 0 -1.027575 6.784289 10.475240 38 1 0 0.628385 5.772063 11.981173 39 1 0 3.192639 4.970619 8.627390 40 1 0 1.512970 5.967314 7.114086 41 1 0 1.952780 8.684007 2.394445 42 1 0 0.432509 10.852809 -0.970790 43 1 0 -1.588966 11.502899 0.395284 44 1 0 -0.928836 11.082234 4.836484 45 1 0 -0.243727 10.104455 6.143919 46 1 0 -0.480508 6.499501 3.616456 47 1 0 -2.253849 6.508291 3.627318 48 1 0 -1.373925 7.424039 2.396773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912606 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649899 4.233975 4.798171 0.000000 5 N 5.478364 3.878227 5.597859 2.844136 0.000000 6 N 5.966955 5.181415 6.203043 3.087245 1.352380 7 N 7.662321 5.333597 5.655879 4.496133 2.188510 8 N 2.551514 5.245225 7.419560 2.769258 4.370989 9 N 9.342703 12.664003 13.174820 9.013435 10.137334 10 C 7.245829 5.847597 6.185628 4.064759 2.084073 11 C 6.630828 4.027301 5.250116 3.809363 1.344015 12 C 4.116658 2.997532 5.824505 2.421400 1.448513 13 C 4.044738 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994305 5.875190 2.438405 3.848748 15 C 3.698680 3.805796 5.595818 2.957750 5.055971 16 C 1.735132 4.216576 7.166718 2.940513 4.274559 17 C 1.718676 6.329084 9.533681 4.990700 5.948589 18 C 2.540310 6.336586 8.793463 4.088609 5.349917 19 C 8.188292 11.553479 12.277551 7.984607 9.145277 20 C 3.985199 7.619485 9.496122 4.762898 6.048653 21 C 4.700391 8.699378 10.845657 6.079226 7.033780 22 C 6.072946 9.922682 11.644814 6.964023 7.936005 23 C 6.758913 10.192073 11.232526 6.768062 7.978571 24 C 6.291658 9.293148 9.936077 5.616461 7.124680 25 C 4.977410 7.977643 8.996435 4.482270 6.110404 26 C 5.272023 2.370511 3.620362 2.359418 3.015912 27 C 6.427145 3.618994 2.345918 2.652814 3.658458 28 C 7.589512 4.071031 1.345600 4.035726 4.671487 29 C 7.833577 3.614200 2.349418 4.946731 5.143861 30 C 6.920617 2.343969 3.605362 4.795836 4.706529 31 C 5.607248 1.357382 4.059424 3.682316 3.678109 32 H 8.031495 6.921859 6.834310 4.789875 3.126075 33 H 6.815818 3.428439 5.047752 4.298636 2.133718 34 H 4.126725 4.773929 5.744288 0.976756 3.226565 35 H 2.845945 2.276815 6.219221 3.354606 4.119403 36 H 2.454162 7.241808 10.612196 6.053629 6.876735 37 H 4.424172 8.704519 11.368506 6.578877 7.285138 38 H 6.770027 10.780655 12.690465 7.983564 8.781598 39 H 7.115370 9.736169 9.779945 5.803418 7.450092 40 H 4.918857 7.365141 7.991757 3.636759 5.617834 41 H 6.570412 4.507546 2.585150 2.259023 3.775765 42 H 8.865252 4.503370 2.589682 5.989543 6.111275 43 H 7.355786 2.554364 4.505760 5.762298 5.433470 44 H 4.185666 2.295044 6.138842 3.358725 2.074191 45 H 3.534369 3.822509 6.767259 2.725053 2.042799 46 H 4.195642 4.643421 5.469954 2.619016 5.176614 47 H 3.435484 4.390285 6.570779 3.937690 5.960501 48 H 4.593109 3.474836 4.882225 3.363345 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436810 6.424553 0.000000 9 N 9.142672 11.224946 7.628818 0.000000 10 C 1.317460 1.358414 5.728650 9.908191 0.000000 11 C 2.200894 1.318890 5.661469 11.305678 2.087221 12 C 2.438190 3.602626 3.365122 10.020801 3.475684 13 C 3.302979 4.416528 2.969014 10.004181 4.296504 14 C 4.613320 5.899418 2.476919 10.046572 5.731518 15 C 5.742057 6.935332 3.180493 10.373922 6.785916 16 C 4.721758 6.437777 1.300355 8.885933 5.991424 17 C 6.056137 8.061209 2.302755 7.749728 7.368565 18 C 5.252281 7.373513 1.381613 6.857546 6.554342 19 C 8.216986 10.357853 6.488716 1.157267 9.068100 20 C 5.625557 7.859896 2.467326 5.383989 6.844063 21 C 6.528505 8.775559 3.729653 4.825812 7.701873 22 C 7.243650 9.488795 4.874545 3.504942 8.308157 23 C 7.164692 9.371562 5.086823 2.591442 8.136696 24 C 6.349243 8.516818 4.253989 3.506254 7.324925 25 C 5.527225 7.722113 2.875680 4.827685 6.637635 26 C 4.031301 4.377950 4.429002 11.343438 4.664791 27 C 4.406025 4.487628 5.191671 11.523261 4.790812 28 C 5.488845 5.064304 6.537643 12.839367 5.638462 29 C 6.178728 5.521604 7.207366 13.921168 6.310843 30 C 5.918378 5.428849 6.683417 13.782408 6.215418 31 C 4.911748 4.875568 5.357617 12.558051 5.440450 32 H 2.098082 2.150770 6.349074 9.607333 1.080977 33 H 3.229779 2.145388 6.157773 12.253248 3.146329 34 H 3.235877 5.018504 1.929502 8.155138 4.373620 35 H 5.091605 6.135382 3.316866 10.938077 6.148662 36 H 6.930000 8.955697 3.345055 7.701093 8.226992 37 H 6.898122 9.097896 4.065634 5.629531 8.095701 38 H 8.071114 10.295280 5.830998 3.486233 9.102933 39 H 6.606401 8.662481 4.894169 3.488738 7.462016 40 H 5.122207 7.213076 2.531135 5.640912 6.210928 41 H 4.199267 4.553907 4.943584 10.726040 4.595088 42 H 7.124681 6.246282 8.280079 14.923853 7.134919 43 H 6.711377 6.097353 7.438467 14.687989 6.981560 44 H 3.264295 3.957651 4.076503 10.949305 4.120785 45 H 2.522153 4.181758 2.755619 9.193579 3.747493 46 H 5.637459 6.960731 3.005696 9.656638 6.664929 47 H 6.639163 7.924168 3.473319 10.550708 7.744964 48 H 6.092310 6.951996 4.187297 11.338691 6.995588 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387880 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895760 3.918993 2.562195 1.535135 0.000000 16 C 5.460972 2.976561 2.526619 1.506870 2.481707 17 C 7.237184 4.808373 4.825888 3.916766 4.665655 18 C 6.682257 4.390945 4.276526 3.673138 4.351140 19 C 10.351910 8.950588 8.926294 8.920868 9.277189 20 C 7.385800 5.362747 5.287018 4.937540 5.489088 21 C 8.364022 6.396548 6.524330 6.143592 6.775152 22 C 9.235689 7.470966 7.588846 7.340812 7.892297 23 C 9.235481 7.660057 7.623380 7.539377 7.942152 24 C 8.358868 6.822822 6.598858 6.600134 6.884986 25 C 7.391406 5.631114 5.347242 5.240381 5.574358 26 C 3.311999 2.515356 1.525467 2.537235 2.998608 27 C 3.731049 3.582971 2.536060 3.621108 3.663296 28 C 4.390886 4.718160 3.805955 4.763975 4.653396 29 C 4.696747 5.075495 4.348072 5.118546 5.093793 30 C 4.365321 4.385766 3.844213 4.417135 4.636445 31 C 3.675483 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222127 6.634953 7.636028 33 H 1.080389 2.862036 3.592708 4.875951 5.919942 34 H 4.384473 2.659767 1.930753 2.487761 3.083556 35 H 4.915117 2.739740 2.163999 1.091829 2.153636 36 H 8.160505 5.769474 5.885367 4.952579 5.662267 37 H 8.606001 6.548411 6.812624 6.305928 7.047807 38 H 10.068602 8.329359 8.548144 8.270003 8.869716 39 H 8.607380 7.279328 6.940855 7.076523 7.227968 40 H 6.849064 5.148762 4.635108 4.618614 4.803492 41 H 4.020823 3.828564 2.732591 3.865131 3.816866 42 H 5.526920 6.122381 5.430866 6.168568 6.056900 43 H 5.009386 5.062145 4.689651 5.088550 5.347403 44 H 2.724519 1.089771 2.184636 2.815752 4.227360 45 H 3.298826 1.089333 2.176866 2.736186 4.181812 46 H 6.072204 4.220915 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171721 1.091911 48 H 5.883365 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027459 2.501068 3.716757 1.398980 22 C 5.973236 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434175 2.792548 24 C 5.541839 4.933552 3.763099 2.452553 2.418762 25 C 4.160342 3.753873 2.487029 3.717968 1.398167 26 C 3.869715 6.254578 5.763594 10.293898 6.770144 27 C 4.878026 7.244881 6.564949 10.538138 7.382442 28 C 6.127616 8.532009 7.913570 11.874382 8.759859 29 C 6.575957 8.988996 8.555622 12.916946 9.552388 30 C 5.869606 8.217458 7.963348 12.727854 9.094799 31 C 4.530672 6.859868 6.611977 11.483294 7.765741 32 H 6.776106 7.968610 7.066429 8.861389 7.144861 33 H 5.741010 7.650174 7.229978 11.269639 8.082848 34 H 2.448336 4.198274 3.183709 7.098946 3.787537 35 H 2.120209 4.266230 4.331740 9.798993 5.703153 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820735 2.742282 2.723915 4.581858 2.158092 38 H 6.859419 5.066810 4.644552 2.672308 3.401577 39 H 6.183861 5.870726 4.631891 2.673248 3.401376 40 H 3.783051 4.021843 2.686339 4.590883 2.147741 41 H 4.900822 7.148290 6.294732 9.783829 6.925964 42 H 7.639238 10.054335 9.631251 13.935241 10.622326 43 H 6.509881 8.772616 8.658956 13.615403 9.865337 44 H 3.390305 5.162774 5.012900 9.863206 6.125594 45 H 2.567135 3.953418 3.546066 8.109782 4.479573 46 H 2.769494 4.793359 4.199243 8.596876 5.102584 47 H 2.685396 4.465268 4.391486 9.444834 5.586446 48 H 3.436861 5.699095 5.407458 10.257645 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034610 9.074353 9.030405 7.929617 6.722182 27 C 8.706919 9.614756 9.372733 8.158669 7.075342 28 C 10.087041 10.996348 10.732078 9.497198 8.436740 29 C 10.841952 11.850224 11.712324 10.532914 9.391948 30 C 10.318001 11.425046 11.449081 10.364573 9.136109 31 C 8.964111 10.093785 10.177019 9.143576 7.884611 32 H 7.911676 8.349626 8.073665 7.316520 6.821262 33 H 9.087927 10.044835 10.102591 9.209362 8.161397 34 H 5.111338 6.001103 5.843993 4.730828 3.544382 35 H 6.797344 8.065861 8.394496 7.543128 6.170680 36 H 2.929067 4.246123 5.260300 5.270809 4.274888 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269366 9.062958 8.689307 7.422384 6.439946 42 H 11.918765 12.916353 12.750171 11.550390 10.430803 43 H 11.041111 12.200249 12.307977 11.270251 10.009317 44 H 7.080210 8.232706 8.543675 7.774550 6.545535 45 H 5.411012 6.505200 6.800830 6.088216 4.905744 46 H 6.455764 7.444914 7.324905 6.171389 4.940107 47 H 6.781058 7.939150 8.094397 7.132341 5.818838 48 H 7.837400 8.942193 8.944734 7.837496 6.554500 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634991 5.624295 6.446012 7.207822 7.217134 33 H 3.157144 3.669721 4.074490 4.071763 3.605424 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761571 4.036353 4.988120 5.044747 4.092804 36 H 7.308941 8.320419 9.602257 10.029066 9.213597 37 H 8.333512 9.146158 10.511878 11.152752 10.504693 38 H 10.049772 10.635845 12.019135 12.842938 12.371294 39 H 8.154117 8.199399 9.485670 10.614091 10.587024 40 H 5.908085 6.144747 7.484246 8.489272 8.325873 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983703 4.915476 4.970134 4.035680 45 H 3.460783 4.488898 5.708139 6.128151 5.421873 46 H 3.319670 3.649493 4.729394 5.435578 5.219404 47 H 4.008630 4.724912 5.635376 5.959180 5.407617 48 H 2.672429 3.194761 3.928533 4.238826 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478626 0.000000 33 H 3.111007 4.160716 0.000000 34 H 4.435242 5.004057 4.964422 0.000000 35 H 2.826505 7.126599 4.787629 3.488939 0.000000 36 H 7.858774 8.777919 8.578501 5.238601 5.210597 37 H 9.129104 8.372623 9.263819 5.639270 6.806682 38 H 11.024709 9.101931 10.881022 7.023365 8.932361 39 H 9.441587 7.363966 9.483510 5.015655 8.082007 40 H 7.132751 6.461803 7.580592 2.761129 5.632129 41 H 3.363317 5.285642 4.228063 3.181218 4.520388 42 H 3.383823 7.987960 4.836152 6.933094 6.051104 43 H 2.132349 8.003784 4.109333 6.554703 4.561181 44 H 2.796549 5.157872 2.684936 3.642906 2.565386 45 H 4.097463 4.597676 3.787435 2.557337 3.027417 46 H 4.243297 7.408115 6.250049 2.659239 3.059987 47 H 4.430734 8.591760 6.841203 3.889462 2.515438 48 H 3.071872 7.889217 5.747743 3.759642 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316761 0.000000 38 H 4.708823 2.456550 0.000000 39 H 6.282361 4.951177 4.297158 0.000000 40 H 4.743931 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819903 10.106374 7.360442 5.463412 42 H 11.090379 12.235044 13.914226 11.590666 9.507927 43 H 9.719736 11.143875 13.114570 11.545648 9.241591 44 H 6.058460 7.090674 9.037115 8.289111 6.108379 45 H 4.861913 5.513462 7.321457 6.658266 4.598168 46 H 5.801120 6.886458 8.469197 6.398355 4.060861 47 H 5.352415 6.962324 8.867705 7.551780 5.161311 48 H 6.692318 8.111156 9.929702 8.105144 5.719200 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474232 5.969114 4.509654 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490883 6.389657 6.052985 4.763498 4.409063 47 H 4.893816 6.872695 5.986169 4.913115 4.827656 48 H 3.557315 5.134213 4.548549 4.419579 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724439 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753746795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000000 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3240 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2362 79. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000205 0.000000374 -0.000000027 2 9 0.000000302 0.000000818 0.000000448 3 9 -0.000000084 0.000000597 0.000000092 4 8 -0.000000042 0.000000047 -0.000000019 5 7 0.000000639 0.000000161 0.000000294 6 7 0.000000302 -0.000000365 0.000000272 7 7 0.000000504 -0.000000135 0.000000391 8 7 -0.000000232 -0.000000045 0.000000024 9 7 -0.000000593 -0.000001584 -0.000000925 10 6 0.000000597 -0.000000662 0.000000699 11 6 0.000000420 -0.000000170 0.000000633 12 6 0.000000363 0.000000145 0.000000362 13 6 0.000000094 0.000000317 0.000000107 14 6 -0.000000082 0.000000475 -0.000000003 15 6 -0.000000290 0.000000601 -0.000000174 16 6 0.000000032 0.000000153 0.000000117 17 6 -0.000000146 -0.000000031 -0.000000074 18 6 0.000000035 -0.000000125 -0.000000583 19 6 -0.000000134 -0.000001594 -0.000000451 20 6 -0.000000266 -0.000000517 -0.000000266 21 6 -0.000000237 -0.000000653 -0.000000432 22 6 -0.000000403 -0.000000936 -0.000000429 23 6 -0.000000420 -0.000001062 -0.000000672 24 6 -0.000000391 -0.000000881 -0.000000755 25 6 -0.000000405 -0.000000596 -0.000000497 26 6 0.000000130 0.000000471 0.000000181 27 6 0.000000004 0.000000443 0.000000101 28 6 0.000000093 0.000000599 0.000000193 29 6 0.000000149 0.000000905 0.000000312 30 6 0.000000228 0.000000967 0.000000418 31 6 0.000000150 0.000000780 0.000000418 32 1 0.000000636 -0.000000694 0.000000433 33 1 0.000000687 0.000000228 0.000000714 34 1 -0.000000101 -0.000000070 -0.000000118 35 1 -0.000000005 0.000000653 0.000000144 36 1 -0.000000144 -0.000000086 -0.000000128 37 1 -0.000000113 -0.000000640 -0.000000243 38 1 -0.000000236 -0.000001173 -0.000000416 39 1 -0.000000433 -0.000000991 -0.000000674 40 1 -0.000000361 -0.000000448 -0.000000427 41 1 -0.000000092 0.000000251 -0.000000033 42 1 0.000000165 0.000001056 0.000000381 43 1 0.000000320 0.000001170 0.000000561 44 1 0.000000385 0.000000322 0.000000445 45 1 0.000000277 -0.000000048 0.000000289 46 1 -0.000000405 0.000000449 -0.000000309 47 1 -0.000000406 0.000000730 -0.000000243 48 1 -0.000000288 0.000000794 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001594 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000055 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 36 91 DE= -5.91D-11 DEPred=-2.94D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00286 0.00392 0.00495 0.00619 Eigenvalues --- 0.00864 0.00983 0.01212 0.01434 0.01651 Eigenvalues --- 0.01814 0.01899 0.02019 0.02109 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02217 0.02230 Eigenvalues --- 0.02234 0.02238 0.02259 0.02264 0.02274 Eigenvalues --- 0.02288 0.02299 0.02309 0.02342 0.02446 Eigenvalues --- 0.02498 0.02533 0.02752 0.03290 0.04433 Eigenvalues --- 0.04813 0.04972 0.05175 0.05358 0.05536 Eigenvalues --- 0.05612 0.05953 0.06689 0.06920 0.07293 Eigenvalues --- 0.07580 0.08494 0.08579 0.09599 0.12567 Eigenvalues --- 0.14888 0.15242 0.15660 0.15907 0.15966 Eigenvalues --- 0.15976 0.15999 0.16000 0.16004 0.16013 Eigenvalues --- 0.16017 0.16035 0.16265 0.17315 0.17487 Eigenvalues --- 0.18856 0.19160 0.20075 0.21591 0.22031 Eigenvalues --- 0.22190 0.22824 0.23054 0.23283 0.23476 Eigenvalues --- 0.23771 0.24151 0.24544 0.24819 0.24946 Eigenvalues --- 0.25003 0.25157 0.25758 0.25996 0.26728 Eigenvalues --- 0.27293 0.29178 0.29595 0.30349 0.30661 Eigenvalues --- 0.32922 0.33703 0.34168 0.34509 0.34694 Eigenvalues --- 0.34722 0.34913 0.35003 0.35178 0.35507 Eigenvalues --- 0.35535 0.35568 0.35599 0.35608 0.35666 Eigenvalues --- 0.35826 0.36003 0.36070 0.36334 0.36606 Eigenvalues --- 0.38526 0.40032 0.40517 0.42394 0.42681 Eigenvalues --- 0.43235 0.43655 0.45068 0.46087 0.46159 Eigenvalues --- 0.46840 0.47265 0.47512 0.47584 0.47931 Eigenvalues --- 0.48473 0.49093 0.49894 0.51300 0.52035 Eigenvalues --- 0.52465 0.53047 0.54004 0.55502 0.59836 Eigenvalues --- 0.63751 0.67157 1.30319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.27752619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27485270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 -0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12450 A11 2.15184 0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89689 A21 1.91592 -0.00000 0.00000 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A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13535 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 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 0.000027 0.000004 NO Predicted change in Energy=-1.273642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977030 7.926714 6.671580 2 9 0 -1.995458 10.816323 2.821838 3 9 0 2.361753 9.384812 -0.060064 4 8 0 1.085289 8.420423 4.463545 5 7 0 1.126609 11.194092 5.091345 6 7 0 2.136271 10.915653 5.946906 7 7 0 2.712353 12.610391 4.572608 8 7 0 -0.491017 7.381838 6.489716 9 7 0 3.766953 4.254487 11.993191 10 6 0 3.059226 11.788152 5.596762 11 6 0 1.491662 12.203716 4.282783 12 6 0 -0.102497 10.427932 5.113353 13 6 0 -0.055457 9.191599 4.176693 14 6 0 -1.349976 8.337179 4.372018 15 6 0 -1.364829 7.114946 3.443275 16 6 0 -1.476360 7.878741 5.801885 17 6 0 -2.193049 7.230467 8.033366 18 6 0 -0.873623 7.014382 7.765428 19 6 0 2.984419 4.723214 11.281010 20 6 0 0.121733 6.432066 8.682926 21 6 0 -0.114353 6.373202 10.060584 22 6 0 0.817843 5.811641 10.914936 23 6 0 2.013776 5.303464 10.398955 24 6 0 2.264860 5.364418 9.025769 25 6 0 1.323541 5.925146 8.179377 26 6 0 0.066493 9.650690 2.727068 27 6 0 1.175777 9.299295 1.962181 28 6 0 1.278304 9.739971 0.654526 29 6 0 0.313149 10.529161 0.055918 30 6 0 -0.798746 10.887143 0.807624 31 6 0 -0.898470 10.445653 2.113525 32 1 0 4.014151 11.838598 6.100832 33 1 0 0.844500 12.606665 3.517240 34 1 0 0.922075 7.982235 5.321102 35 1 0 -2.207827 8.970866 4.138302 36 1 0 -2.743245 7.005130 8.934087 37 1 0 -1.027612 6.784222 10.475230 38 1 0 0.628354 5.772009 11.981166 39 1 0 3.192678 4.970706 8.627403 40 1 0 1.513003 5.967385 7.114095 41 1 0 1.952768 8.683998 2.394440 42 1 0 0.432497 10.852804 -0.970792 43 1 0 -1.588968 11.502908 0.395288 44 1 0 -0.928824 11.082246 4.836480 45 1 0 -0.243727 10.104462 6.143919 46 1 0 -0.480524 6.499507 3.616452 47 1 0 -2.253865 6.508306 3.627319 48 1 0 -1.373941 7.424052 2.396774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912621 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649903 4.233975 4.798171 0.000000 5 N 5.478390 3.878231 5.597865 2.844131 0.000000 6 N 5.966973 5.181420 6.203065 3.087248 1.352380 7 N 7.662349 5.333607 5.655876 4.496117 2.188509 8 N 2.551514 5.245223 7.419557 2.769254 4.370978 9 N 9.342703 12.663997 13.174817 9.013430 10.137309 10 C 7.245849 5.847606 6.185644 4.064752 2.084073 11 C 6.630860 4.027310 5.250104 3.809346 1.344015 12 C 4.116686 2.997531 5.824506 2.421400 1.448513 13 C 4.044748 2.870360 4.881634 1.406520 2.498769 14 C 2.846712 2.994305 5.875187 2.438406 3.848748 15 C 3.698664 3.805795 5.595810 2.957752 5.055970 16 C 1.735132 4.216579 7.166716 2.940513 4.274561 17 C 1.718676 6.329094 9.533679 4.990703 5.948609 18 C 2.540310 6.336589 8.793459 4.088608 5.349919 19 C 8.188292 11.553474 12.277548 7.984603 9.145255 20 C 3.985199 7.619485 9.496119 4.762896 6.048646 21 C 4.700390 8.699387 10.845664 6.079236 7.033798 22 C 6.072945 9.922688 11.644820 6.964030 7.936015 23 C 6.758913 10.192069 11.232523 6.768059 7.978552 24 C 6.291659 9.293135 9.936063 5.616445 7.124635 25 C 4.977412 7.977631 8.996420 4.482252 6.110362 26 C 5.272030 2.370511 3.620361 2.359419 3.015915 27 C 6.427147 3.618994 2.345917 2.652814 3.658462 28 C 7.589513 4.071031 1.345600 4.035726 4.671492 29 C 7.833581 3.614200 2.349417 4.946731 5.143868 30 C 6.920624 2.343969 3.605361 4.795836 4.706535 31 C 5.607257 1.357382 4.059424 3.682316 3.678114 32 H 8.031513 6.921867 6.834334 4.789870 3.126075 33 H 6.815856 3.428450 5.047722 4.298615 2.133717 34 H 4.126729 4.773928 5.744289 0.976756 3.226555 35 H 2.845948 2.276816 6.219220 3.354607 4.119405 36 H 2.454162 7.241821 10.612194 6.053633 6.876762 37 H 4.424169 8.704538 11.368522 6.578895 7.285180 38 H 6.770026 10.780667 12.690479 7.983578 8.781622 39 H 7.115372 9.736148 9.779921 5.803391 7.450026 40 H 4.918860 7.365119 7.991730 3.636723 5.617765 41 H 6.570412 4.507546 2.585150 2.259024 3.775766 42 H 8.865254 4.503370 2.589682 5.989543 6.111283 43 H 7.355795 2.554364 4.505760 5.762298 5.433477 44 H 4.185705 2.295039 6.138837 3.358725 2.074192 45 H 3.534396 3.822503 6.767262 2.725056 2.042800 46 H 4.195625 4.643419 5.469945 2.619018 5.176613 47 H 3.435458 4.390283 6.570770 3.937692 5.960501 48 H 4.593095 3.474833 4.882217 3.363347 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436794 6.424536 0.000000 9 N 9.142638 11.224900 7.628819 0.000000 10 C 1.317460 1.358415 5.728630 9.908143 0.000000 11 C 2.200894 1.318890 5.661456 11.305644 2.087222 12 C 2.438190 3.602627 3.365117 10.020791 3.475684 13 C 3.302982 4.416521 2.969011 10.004177 4.296503 14 C 4.613320 5.899415 2.476920 10.046573 5.731516 15 C 5.742060 6.935325 3.180500 10.373933 6.785914 16 C 4.721755 6.437776 1.300355 8.885934 5.991420 17 C 6.056148 8.061228 2.302755 7.749729 7.368577 18 C 5.252276 7.373510 1.381612 6.857547 6.554334 19 C 8.216954 10.357812 6.488716 1.157267 9.068056 20 C 5.625542 7.859881 2.467326 5.383990 6.844044 21 C 6.528516 8.775573 3.729655 4.825812 7.701883 22 C 7.243653 9.488799 4.874546 3.504942 8.308156 23 C 7.164664 9.371527 5.086824 2.591442 8.136658 24 C 6.349185 8.516750 4.253987 3.506255 7.324854 25 C 5.527171 7.722052 2.875678 4.827685 6.637571 26 C 4.031312 4.377948 4.428999 11.343433 4.664798 27 C 4.406041 4.487623 5.191668 11.523257 4.790822 28 C 5.488864 5.064304 6.537640 12.839363 5.638477 29 C 6.178745 5.521611 7.207363 13.921163 6.310860 30 C 5.918392 5.428858 6.683414 13.782403 6.215433 31 C 4.911758 4.875574 5.357614 12.558046 5.440460 32 H 2.098083 2.150770 6.349054 9.607276 1.080977 33 H 3.229779 2.145388 6.157762 12.253218 3.146329 34 H 3.235869 5.018483 1.929498 8.155133 4.373604 35 H 5.091605 6.135384 3.316865 10.938077 6.148664 36 H 6.930016 8.955725 3.345055 7.701093 8.227011 37 H 6.898159 9.097941 4.065637 5.629531 8.095741 38 H 8.071133 10.295303 5.831000 3.486233 9.102952 39 H 6.606319 8.662382 4.894167 3.488738 7.461914 40 H 5.122123 7.212983 2.531130 5.640912 6.210832 41 H 4.199283 4.553894 4.943581 10.726037 4.595095 42 H 7.124700 6.246290 8.280076 14.923848 7.134939 43 H 6.711389 6.097367 7.438465 14.687983 6.981576 44 H 3.264293 3.957654 4.076504 10.949299 4.120786 45 H 2.522150 4.181760 2.755615 9.193571 3.747492 46 H 5.637463 6.960719 3.005705 9.656652 6.664926 47 H 6.639164 7.924162 3.473328 10.550724 7.744961 48 H 6.092315 6.951990 4.187303 11.338702 6.995589 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387872 1.551793 0.000000 14 C 4.799268 2.545000 1.563319 0.000000 15 C 5.895752 3.918994 2.562196 1.535135 0.000000 16 C 5.460974 2.976567 2.526621 1.506870 2.481706 17 C 7.237208 4.808395 4.825896 3.916766 4.665643 18 C 6.682258 4.390952 4.276528 3.673137 4.351138 19 C 10.351881 8.950579 8.926290 8.920869 9.277200 20 C 7.385791 5.362748 5.287017 4.937540 5.489092 21 C 8.364040 6.396567 6.524340 6.143595 6.775150 22 C 9.235697 7.470979 7.588853 7.340814 7.892298 23 C 9.235456 7.660050 7.623376 7.539378 7.942161 24 C 8.358813 6.822797 6.598843 6.600133 6.885000 25 C 7.391356 5.631089 5.347227 5.240379 5.574371 26 C 3.311993 2.515356 1.525467 2.537234 2.998605 27 C 3.731037 3.582972 2.536059 3.621106 3.663290 28 C 4.390878 4.718160 3.805954 4.763972 4.653389 29 C 4.696745 5.075495 4.348071 5.118544 5.093786 30 C 4.365324 4.385765 3.844212 4.417134 4.636440 31 C 3.675486 3.103684 2.557339 3.122549 3.616537 32 H 3.130745 4.462274 5.222128 6.634952 7.636028 33 H 1.080389 2.862037 3.592697 4.875948 5.919931 34 H 4.384455 2.659764 1.930753 2.487763 3.083562 35 H 4.915121 2.739741 2.164000 1.091829 2.153636 36 H 8.160537 5.769500 5.885376 4.952578 5.662253 37 H 8.606048 6.548449 6.812644 6.305933 7.047800 38 H 10.068628 8.329383 8.548157 8.270007 8.869714 39 H 8.607300 7.279288 6.940832 7.076521 7.227988 40 H 6.848986 5.148717 4.635079 4.618610 4.803512 41 H 4.020805 3.828565 2.732591 3.865128 3.816861 42 H 5.526920 6.122381 5.430866 6.168565 6.056893 43 H 5.009394 5.062144 4.689651 5.088549 5.347399 44 H 2.724523 1.089772 2.184636 2.815757 4.227362 45 H 3.298829 1.089333 2.176866 2.736185 4.181812 46 H 6.072192 4.220917 2.782430 2.168840 1.091215 47 H 6.848087 4.711703 3.512104 2.171721 1.091911 48 H 5.883357 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431750 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473644 4.226724 0.000000 21 C 4.717863 3.027456 2.501069 3.716758 1.398980 22 C 5.973236 4.402497 3.771875 2.452088 2.418960 23 C 6.320297 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933554 3.763099 2.452554 2.418762 25 C 4.160342 3.753875 2.487029 3.717968 1.398167 26 C 3.869716 6.254583 5.763594 10.293894 6.770143 27 C 4.878025 7.244883 6.564948 10.538135 7.382440 28 C 6.127614 8.532009 7.913568 11.874378 8.759857 29 C 6.575957 8.988998 8.555620 12.916942 9.552386 30 C 5.869607 8.217463 7.963348 12.727850 9.094798 31 C 4.530673 6.859874 6.611978 11.483289 7.765740 32 H 6.776101 7.968619 7.066418 8.861337 7.144838 33 H 5.741015 7.650202 7.229984 11.269613 8.082844 34 H 2.448337 4.198277 3.183708 7.098942 3.787535 35 H 2.120210 4.266231 4.331740 9.798992 5.703153 36 H 3.489826 1.079255 2.204844 6.597069 2.932504 37 H 4.820737 2.742276 2.723915 4.581858 2.158092 38 H 6.859421 5.066807 4.644553 2.672308 3.401577 39 H 6.183861 5.870728 4.631891 2.673248 3.401377 40 H 3.783049 4.021847 2.686339 4.590883 2.147741 41 H 4.900820 7.148289 6.294729 9.783826 6.925961 42 H 7.639237 10.054336 9.631250 13.935238 10.622324 43 H 6.509881 8.772622 8.658957 13.615398 9.865336 44 H 3.390317 5.162805 5.012914 9.863201 6.125601 45 H 2.567140 3.953443 3.546076 8.109776 4.479577 46 H 2.769493 4.793346 4.199241 8.596889 5.102589 47 H 2.685394 4.465251 4.391483 9.444848 5.586451 48 H 3.436860 5.699086 5.407457 10.257655 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034619 9.074360 9.030401 7.929603 6.722167 27 C 8.706928 9.614763 9.372730 8.158654 7.075326 28 C 10.087049 10.996354 10.732074 9.497183 8.436725 29 C 10.841960 11.850231 11.712320 10.532900 9.391934 30 C 10.318010 11.425052 11.449077 10.364559 9.136096 31 C 8.964120 10.093791 10.177015 9.143562 7.884597 32 H 7.911684 8.349622 8.073620 7.316440 6.821191 33 H 9.087948 10.044847 10.102571 9.209314 8.161353 34 H 5.111346 6.001109 5.843989 4.730813 3.544365 35 H 6.797346 8.065863 8.394495 7.543125 6.170677 36 H 2.929061 4.246118 5.260299 5.270811 4.274891 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390394 3.867026 3.388491 2.140878 1.082823 41 H 8.269374 9.062965 8.689304 7.422368 6.439929 42 H 11.918773 12.916359 12.750167 11.550376 10.430789 43 H 11.041120 12.200256 12.307974 11.270238 10.009304 44 H 7.080235 8.232724 8.543673 7.774531 6.545517 45 H 5.411036 6.505217 6.800826 6.088193 4.905721 46 H 6.455763 7.444916 7.324916 6.171408 4.940124 47 H 6.781052 7.939149 8.094409 7.132364 5.818861 48 H 7.837399 8.942195 8.944742 7.837509 6.554512 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635000 5.624310 6.446033 7.207845 7.217152 33 H 3.157127 3.669694 4.074463 4.071745 3.605417 34 H 3.200747 3.616817 4.999347 5.880458 5.636595 35 H 2.761571 4.036353 4.988119 5.044746 4.092804 36 H 7.308947 8.320421 9.602257 10.029069 9.213604 37 H 8.333530 9.146175 10.511895 11.152770 10.504710 38 H 10.049785 10.635858 12.019148 12.842951 12.371307 39 H 8.154094 8.199375 9.485646 10.614069 10.587003 40 H 5.908057 6.144718 7.484218 8.489247 8.325849 41 H 2.145500 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736718 3.983699 4.915471 4.970128 4.035674 45 H 3.460783 4.488900 5.708141 6.128151 5.421870 46 H 3.319667 3.649487 4.729386 5.435571 5.219399 47 H 4.008627 4.724907 5.635369 5.959173 5.407612 48 H 2.672426 3.194756 3.928525 4.238818 3.853471 31 32 33 34 35 31 C 0.000000 32 H 6.478638 0.000000 33 H 3.111002 4.160716 0.000000 34 H 4.435242 5.004043 4.964402 0.000000 35 H 2.826506 7.126600 4.787635 3.488940 0.000000 36 H 7.858783 8.777935 8.578539 5.238603 5.210599 37 H 9.129122 8.372661 9.263869 5.639286 6.806686 38 H 11.024721 9.101948 10.881051 7.023376 8.932364 39 H 9.441565 7.363852 9.483436 5.015632 8.082003 40 H 7.132726 6.461701 7.580520 2.761093 5.632124 41 H 3.363317 5.285655 4.228032 3.181219 4.520388 42 H 3.383823 7.987985 4.836136 6.933094 6.051103 43 H 2.132349 8.003803 4.109334 6.554703 4.561181 44 H 2.796543 5.157873 2.684943 3.642905 2.565391 45 H 4.097460 4.597674 3.787439 2.557337 3.027413 46 H 4.243294 7.408113 6.250033 2.659248 3.059987 47 H 4.430730 8.591758 6.841196 3.889468 2.515437 48 H 3.071868 7.889220 5.747729 3.759648 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316747 0.000000 38 H 4.708816 2.456550 0.000000 39 H 6.282365 4.951177 4.297158 0.000000 40 H 4.743936 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819920 10.106387 7.360417 5.463380 42 H 11.090382 12.235060 13.914239 11.590644 9.507902 43 H 9.719745 11.143893 13.114583 11.545627 9.241569 44 H 6.058497 7.090718 9.037143 8.289077 6.108343 45 H 4.861943 5.513504 7.321484 6.658230 4.598124 46 H 5.801103 6.886451 8.469197 6.398381 4.060888 47 H 5.352393 6.962306 8.867698 7.551813 5.161346 48 H 6.692305 8.111151 9.929702 8.105162 5.719217 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969108 4.509648 0.000000 45 H 4.571751 7.185848 6.067296 1.770541 0.000000 46 H 3.490878 6.389649 6.052980 4.763501 4.409066 47 H 4.893811 6.872687 5.986164 4.913118 4.827657 48 H 3.557311 5.134205 4.548543 4.419578 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301518 0.0724441 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4756206848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000006 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2442 2175. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000053 0.000000337 0.000000096 2 9 0.000000211 0.000000862 0.000000492 3 9 -0.000000000 0.000000575 0.000000091 4 8 -0.000000072 0.000000130 -0.000000094 5 7 0.000000294 -0.000000518 0.000000680 6 7 0.000000483 -0.000000519 0.000000367 7 7 0.000000883 -0.000000437 0.000000826 8 7 -0.000000158 -0.000000032 -0.000000505 9 7 -0.000000391 -0.000001739 -0.000000727 10 6 0.000000372 -0.000000028 0.000000151 11 6 0.000000716 0.000000311 0.000000450 12 6 0.000000281 0.000000355 0.000000289 13 6 -0.000000108 -0.000000173 0.000000142 14 6 -0.000000023 0.000000682 -0.000000021 15 6 -0.000000389 0.000000554 -0.000000235 16 6 -0.000000050 0.000000260 -0.000000305 17 6 0.000000053 -0.000000056 -0.000000137 18 6 -0.000000476 -0.000000276 0.000000484 19 6 -0.000000536 -0.000001324 -0.000000831 20 6 -0.000000213 -0.000000466 -0.000000556 21 6 -0.000000130 -0.000000724 -0.000000265 22 6 -0.000000425 -0.000000900 -0.000000382 23 6 -0.000000285 -0.000001140 -0.000000652 24 6 -0.000000330 -0.000001000 -0.000000585 25 6 -0.000000446 -0.000000541 -0.000000405 26 6 0.000000088 0.000000577 0.000000180 27 6 -0.000000057 0.000000459 0.000000212 28 6 0.000000041 0.000000737 -0.000000058 29 6 0.000000140 0.000000877 0.000000442 30 6 0.000000146 0.000000959 0.000000539 31 6 0.000000368 0.000000721 0.000000098 32 1 0.000000476 -0.000000786 0.000000443 33 1 0.000000526 0.000000257 0.000000633 34 1 -0.000000090 -0.000000081 -0.000000104 35 1 0.000000159 0.000000592 0.000000228 36 1 -0.000000166 -0.000000001 -0.000000180 37 1 -0.000000077 -0.000000588 -0.000000231 38 1 -0.000000201 -0.000001086 -0.000000499 39 1 -0.000000520 -0.000001037 -0.000000695 40 1 -0.000000337 -0.000000533 -0.000000491 41 1 -0.000000042 0.000000211 -0.000000009 42 1 0.000000187 0.000001053 0.000000365 43 1 0.000000342 0.000001132 0.000000568 44 1 0.000000399 0.000000286 0.000000564 45 1 0.000000294 0.000000019 0.000000264 46 1 -0.000000349 0.000000448 -0.000000280 47 1 -0.000000348 0.000000775 -0.000000245 48 1 -0.000000293 0.000000818 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001739 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000102 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 36 92 DE= 1.02D-10 DEPred=-1.27D-11 R=-8.03D+00 Trust test=-8.03D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00263 0.00298 0.00338 0.00390 0.00656 Eigenvalues --- 0.00863 0.00977 0.01239 0.01429 0.01651 Eigenvalues --- 0.01814 0.01898 0.02000 0.02110 0.02125 Eigenvalues --- 0.02175 0.02187 0.02215 0.02217 0.02230 Eigenvalues --- 0.02235 0.02238 0.02259 0.02264 0.02273 Eigenvalues --- 0.02285 0.02299 0.02308 0.02341 0.02445 Eigenvalues --- 0.02503 0.02533 0.02760 0.03289 0.04441 Eigenvalues --- 0.04857 0.04979 0.05182 0.05394 0.05533 Eigenvalues --- 0.05611 0.05957 0.06688 0.06954 0.07220 Eigenvalues --- 0.07329 0.08489 0.08563 0.09593 0.12593 Eigenvalues --- 0.14978 0.15255 0.15707 0.15908 0.15961 Eigenvalues --- 0.15972 0.15999 0.16000 0.16004 0.16013 Eigenvalues --- 0.16028 0.16034 0.16254 0.17318 0.17486 Eigenvalues --- 0.18776 0.19241 0.20168 0.21575 0.22032 Eigenvalues --- 0.22249 0.22755 0.23046 0.23315 0.23542 Eigenvalues --- 0.23770 0.24157 0.24532 0.24804 0.24950 Eigenvalues --- 0.25002 0.25158 0.25749 0.25982 0.26774 Eigenvalues --- 0.27488 0.29164 0.29586 0.30370 0.30735 Eigenvalues --- 0.32937 0.33691 0.34135 0.34536 0.34688 Eigenvalues --- 0.34722 0.34936 0.35012 0.35225 0.35503 Eigenvalues --- 0.35537 0.35569 0.35600 0.35607 0.35666 Eigenvalues --- 0.35823 0.36011 0.36075 0.36332 0.36606 Eigenvalues --- 0.38618 0.40005 0.40496 0.42382 0.42720 Eigenvalues --- 0.43326 0.43664 0.45268 0.46094 0.46206 Eigenvalues --- 0.46877 0.47285 0.47467 0.47592 0.47929 Eigenvalues --- 0.48461 0.49044 0.49997 0.51320 0.52063 Eigenvalues --- 0.52494 0.53052 0.54029 0.55510 0.59884 Eigenvalues --- 0.63766 0.67166 1.30408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.89669443D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62692875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45731 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 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2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12450 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89689 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-6.470095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977004 7.926775 6.671600 2 9 0 -1.995470 10.816286 2.821813 3 9 0 2.361799 9.384852 -0.060039 4 8 0 1.085300 8.420439 4.463555 5 7 0 1.126571 11.194116 5.091345 6 7 0 2.136237 10.915695 5.946908 7 7 0 2.712286 12.610452 4.572619 8 7 0 -0.491012 7.381814 6.489708 9 7 0 3.766931 4.254397 11.993167 10 6 0 3.059174 11.788216 5.596769 11 6 0 1.491604 12.203752 4.282789 12 6 0 -0.102520 10.427932 5.113348 13 6 0 -0.055455 9.191598 4.176691 14 6 0 -1.349963 8.337162 4.372012 15 6 0 -1.364794 7.114923 3.443278 16 6 0 -1.476348 7.878736 5.801883 17 6 0 -2.193025 7.230530 8.033388 18 6 0 -0.873610 7.014397 7.765435 19 6 0 2.984403 4.723143 11.280991 20 6 0 0.121740 6.432063 8.682926 21 6 0 -0.114297 6.373293 10.060597 22 6 0 0.817892 5.811712 10.914943 23 6 0 2.013767 5.303418 10.398942 24 6 0 2.264802 5.364277 9.025744 25 6 0 1.323491 5.925029 8.179358 26 6 0 0.066501 9.650688 2.727066 27 6 0 1.175800 9.299312 1.962192 28 6 0 1.278334 9.739990 0.654538 29 6 0 0.313171 10.529161 0.055918 30 6 0 -0.798739 10.887123 0.807612 31 6 0 -0.898469 10.445633 2.113512 32 1 0 4.014095 11.838679 6.100843 33 1 0 0.844434 12.606692 3.517248 34 1 0 0.922084 7.982239 5.321106 35 1 0 -2.207821 8.970837 4.138287 36 1 0 -2.743215 7.005227 8.934122 37 1 0 -1.027508 6.784404 10.475255 38 1 0 0.628444 5.772154 11.981183 39 1 0 3.192575 4.970474 8.627362 40 1 0 1.512914 5.967197 7.114065 41 1 0 1.952798 8.684029 2.394460 42 1 0 0.432525 10.852806 -0.970791 43 1 0 -1.588968 11.502873 0.395267 44 1 0 -0.928859 11.082230 4.836473 45 1 0 -0.243747 10.104461 6.143915 46 1 0 -0.480481 6.499498 3.616464 47 1 0 -2.253822 6.508271 3.627321 48 1 0 -1.373904 7.424022 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912590 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649890 4.233975 4.798171 0.000000 5 N 5.478325 3.878231 5.597855 2.844137 0.000000 6 N 5.966913 5.181419 6.203046 3.087250 1.352380 7 N 7.662282 5.333603 5.655869 4.496131 2.188510 8 N 2.551514 5.245231 7.419561 2.769259 4.371000 9 N 9.342702 12.664019 13.174814 9.013440 10.137373 10 C 7.245786 5.847603 6.185627 4.064761 2.084073 11 C 6.630792 4.027306 5.250104 3.809360 1.344015 12 C 4.116623 2.997535 5.824502 2.421400 1.448513 13 C 4.044724 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994303 5.875195 2.438406 3.848746 15 C 3.698701 3.805794 5.595829 2.957752 5.055971 16 C 1.735132 4.216575 7.166721 2.940511 4.274552 17 C 1.718676 6.329075 9.533682 4.990692 5.948559 18 C 2.540310 6.336587 8.793462 4.088606 5.349910 19 C 8.188291 11.553494 12.277546 7.984612 9.145313 20 C 3.985198 7.619490 9.496118 4.762896 6.048660 21 C 4.700394 8.699368 10.845636 6.079204 7.033744 22 C 6.072947 9.922677 11.644793 6.964006 7.935985 23 C 6.758912 10.192085 11.232521 6.768065 7.978599 24 C 6.291655 9.293174 9.936090 5.616486 7.124752 25 C 4.977406 7.977668 8.996450 4.482298 6.110473 26 C 5.272015 2.370511 3.620362 2.359419 3.015913 27 C 6.427142 3.618994 2.345918 2.652814 3.658456 28 C 7.589511 4.071031 1.345600 4.035726 4.671485 29 C 7.833575 3.614200 2.349418 4.946731 5.143861 30 C 6.920610 2.343969 3.605362 4.795836 4.706531 31 C 5.607238 1.357382 4.059424 3.682316 3.678112 32 H 8.031452 6.921864 6.834312 4.789877 3.126075 33 H 6.815786 3.428445 5.047735 4.298631 2.133718 34 H 4.126717 4.773930 5.744287 0.976756 3.226571 35 H 2.845941 2.276814 6.219226 3.354606 4.119400 36 H 2.454163 7.241796 10.612197 6.053621 6.876698 37 H 4.424177 8.704493 11.368472 6.578838 7.285061 38 H 6.770031 10.780642 12.690434 7.983537 8.781553 39 H 7.115365 9.736207 9.779972 5.803461 7.450202 40 H 4.918850 7.365179 7.991793 3.636820 5.617949 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865251 4.503370 2.589682 5.989544 6.111275 43 H 7.355778 2.554363 4.505760 5.762298 5.433473 44 H 4.185628 2.295047 6.138840 3.358726 2.074192 45 H 3.534326 3.822511 6.767256 2.725052 2.042798 46 H 4.195665 4.643418 5.469963 2.619016 5.176614 47 H 3.435517 4.390283 6.570791 3.937691 5.960501 48 H 4.593127 3.474832 4.882240 3.363348 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436821 6.424562 0.000000 9 N 9.142718 11.224993 7.628818 0.000000 10 C 1.317460 1.358414 5.728659 9.908241 0.000000 11 C 2.200894 1.318890 5.661479 11.305719 2.087221 12 C 2.438190 3.602626 3.365133 10.020832 3.475684 13 C 3.302982 4.416527 2.969019 10.004192 4.296506 14 C 4.613320 5.899417 2.476918 10.046570 5.731517 15 C 5.742060 6.935332 3.180482 10.373900 6.785918 16 C 4.721750 6.437770 1.300355 8.885932 5.991416 17 C 6.056100 8.061176 2.302756 7.749728 7.368528 18 C 5.252271 7.373504 1.381613 6.857546 6.554331 19 C 8.217027 10.357893 6.488715 1.157267 9.068143 20 C 5.625562 7.859901 2.467325 5.383989 6.844067 21 C 6.528458 8.775513 3.729648 4.825813 7.701822 22 C 7.243621 9.488766 4.874541 3.504942 8.308123 23 C 7.164724 9.371592 5.086822 2.591443 8.136729 24 C 6.349331 8.516902 4.253991 3.506255 7.325018 25 C 5.527308 7.722189 2.875684 4.827685 6.637719 26 C 4.031306 4.377950 4.429005 11.343445 4.664795 27 C 4.406029 4.487623 5.191672 11.523262 4.790813 28 C 5.488849 5.064299 6.537644 12.839367 5.638464 29 C 6.178732 5.521603 7.207368 13.921171 6.310846 30 C 5.918383 5.428852 6.683420 13.782417 6.215423 31 C 4.911754 4.875572 5.357621 12.558062 5.440455 32 H 2.098082 2.150770 6.349082 9.607388 1.080977 33 H 3.229779 2.145388 6.157782 12.253285 3.146329 34 H 3.235887 5.018507 1.929502 8.155142 4.373626 35 H 5.091603 6.135380 3.316867 10.938080 6.148660 36 H 6.929954 8.955654 3.345055 7.701092 8.226945 37 H 6.898027 9.097803 4.065626 5.629532 8.095599 38 H 8.071055 10.295219 5.830993 3.486234 9.102867 39 H 6.606538 8.662614 4.894174 3.488738 7.462164 40 H 5.122346 7.213202 2.531143 5.640913 6.211069 41 H 4.199270 4.553899 4.943585 10.726038 4.595088 42 H 7.124686 6.246280 8.280081 14.923855 7.134923 43 H 6.711382 6.097359 7.438471 14.687999 6.981566 44 H 3.264294 3.957653 4.076515 10.949338 4.120785 45 H 2.522149 4.181757 2.755634 9.193613 3.747490 46 H 5.637462 6.960729 3.005683 9.656611 6.664931 47 H 6.639163 7.924167 3.473304 10.550677 7.744964 48 H 6.092316 6.952000 4.187289 11.338670 6.995594 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387879 1.551794 0.000000 14 C 4.799269 2.544997 1.563318 0.000000 15 C 5.895759 3.918992 2.562195 1.535135 0.000000 16 C 5.460966 2.976555 2.526616 1.506870 2.481708 17 C 7.237156 4.808349 4.825879 3.916767 4.665667 18 C 6.682250 4.390941 4.276524 3.673137 4.351139 19 C 10.351946 8.950615 8.926303 8.920866 9.277169 20 C 7.385806 5.362755 5.287020 4.937539 5.489079 21 C 8.363985 6.396523 6.524312 6.143586 6.775151 22 C 9.235667 7.470953 7.588834 7.340806 7.892291 23 C 9.235508 7.660080 7.623387 7.539375 7.942134 24 C 8.358940 6.822877 6.598885 6.600136 6.884958 25 C 7.391473 5.631168 5.347270 5.240384 5.574332 26 C 3.311997 2.515356 1.525467 2.537236 2.998611 27 C 3.731042 3.582970 2.536060 3.621111 3.663303 28 C 4.390878 4.718158 3.805955 4.763978 4.653405 29 C 4.696742 5.075494 4.348072 5.118549 5.093799 30 C 4.365322 4.385766 3.844213 4.417137 4.636447 31 C 3.675485 3.103686 2.557340 3.122550 3.616541 32 H 3.130745 4.462273 5.222130 6.634953 7.636031 33 H 1.080389 2.862037 3.592706 4.875949 5.919940 34 H 4.384476 2.659772 1.930755 2.487760 3.083551 35 H 4.915115 2.739737 2.163998 1.091829 2.153637 36 H 8.160469 5.769444 5.885356 4.952580 5.662283 37 H 8.605922 6.548354 6.812589 6.305919 7.047816 38 H 10.068553 8.329329 8.548122 8.269996 8.869715 39 H 8.607493 7.279408 6.940897 7.076528 7.227932 40 H 6.849176 5.148850 4.635160 4.618621 4.803453 41 H 4.020813 3.828562 2.732591 3.865135 3.816875 42 H 5.526916 6.122380 5.430866 6.168571 6.056907 43 H 5.009389 5.062146 4.689651 5.088551 5.347404 44 H 2.724522 1.089772 2.184637 2.815750 4.227359 45 H 3.298827 1.089333 2.176866 2.736183 4.181809 46 H 6.072201 4.220913 2.782428 2.168839 1.091215 47 H 6.848091 4.711700 3.512103 2.171720 1.091911 48 H 5.883366 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027465 2.501068 3.716758 1.398980 22 C 5.973233 4.402502 3.771874 2.452089 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933548 3.763098 2.452553 2.418762 25 C 4.160343 3.753868 2.487028 3.717968 1.398167 26 C 3.869715 6.254572 5.763592 10.293905 6.770145 27 C 4.878027 7.244879 6.564948 10.538139 7.382440 28 C 6.127618 8.532008 7.913569 11.874381 8.759858 29 C 6.575959 8.988994 8.555622 12.916949 9.552388 30 C 5.869607 8.217454 7.963348 12.727862 9.094801 31 C 4.530671 6.859861 6.611976 11.483303 7.765743 32 H 6.776097 7.968570 7.066416 8.861436 7.144864 33 H 5.741006 7.650150 7.229975 11.269672 8.082856 34 H 2.448333 4.198267 3.183705 7.098950 3.787536 35 H 2.120209 4.266228 4.331740 9.798995 5.703154 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820729 2.742293 2.723914 4.581859 2.158092 38 H 6.859416 5.066816 4.644552 2.672308 3.401577 39 H 6.183863 5.870719 4.631890 2.673248 3.401376 40 H 3.783054 4.021834 2.686338 4.590884 2.147741 41 H 4.900824 7.148288 6.294730 9.783827 6.925961 42 H 7.639240 10.054334 9.631252 13.935243 10.622325 43 H 6.509881 8.772611 8.658957 13.615412 9.865339 44 H 3.390300 5.162749 5.012897 9.863235 6.125603 45 H 2.567128 3.953388 3.546061 8.109814 4.479583 46 H 2.769495 4.793374 4.199242 8.596850 5.102573 47 H 2.685397 4.465287 4.391484 9.444805 5.586433 48 H 3.436862 5.699106 5.407457 10.257626 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034593 9.074340 9.030409 7.929639 6.722205 27 C 8.706900 9.614739 9.372733 8.158688 7.075362 28 C 10.087022 10.996331 10.732076 9.497214 8.436758 29 C 10.841935 11.850210 11.712325 10.532932 9.391967 30 C 10.317987 11.425035 11.449086 10.364593 9.136130 31 C 8.964097 10.093776 10.177026 9.143599 7.884634 32 H 7.911620 8.349587 8.073699 7.316622 6.821351 33 H 9.087896 10.044817 10.102617 9.209427 8.161457 34 H 5.111317 6.001088 5.843995 4.730852 3.544410 35 H 6.797340 8.065858 8.394497 7.543133 6.170685 36 H 2.929078 4.246129 5.260298 5.270801 4.274879 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082824 41 H 8.269344 9.062938 8.689304 7.422401 6.439965 42 H 11.918748 12.916338 12.750171 11.550406 10.430820 43 H 11.041099 12.200241 12.307984 11.270272 10.009337 44 H 7.080189 8.232697 8.543699 7.774603 6.545584 45 H 5.410986 6.505189 6.800857 6.088276 4.905804 46 H 6.455763 7.444905 7.324882 6.171354 4.940074 47 H 6.781064 7.939147 8.094371 7.132296 5.818795 48 H 7.837398 8.942187 8.944717 7.837472 6.554478 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634995 5.624298 6.446016 7.207828 7.217141 33 H 3.157139 3.669709 4.074476 4.071753 3.605421 34 H 3.200748 3.616816 4.999346 5.880458 5.636595 35 H 2.761572 4.036357 4.988124 5.044751 4.092806 36 H 7.308933 8.320415 9.602255 10.029063 9.213591 37 H 8.333479 9.146123 10.511845 11.152722 10.504664 38 H 10.049750 10.635817 12.019108 12.842914 12.371274 39 H 8.154154 8.199433 9.485701 10.614123 10.587058 40 H 5.908129 6.144789 7.484283 8.489308 8.325909 41 H 2.145501 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083346 44 H 2.736723 3.983702 4.915475 4.970134 4.035681 45 H 3.460783 4.488896 5.708138 6.128151 5.421873 46 H 3.319671 3.649499 4.729400 5.435582 5.219405 47 H 4.008633 4.724921 5.635386 5.959189 5.407621 48 H 2.672433 3.194772 3.928545 4.238835 3.853481 31 32 33 34 35 31 C 0.000000 32 H 6.478632 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435243 5.004064 4.964423 0.000000 35 H 2.826507 7.126597 4.787629 3.488938 0.000000 36 H 7.858766 8.777868 8.578470 5.238592 5.210595 37 H 9.129074 8.372511 9.263750 5.639235 6.806672 38 H 11.024690 9.101854 10.880981 7.023341 8.932356 39 H 9.441623 7.364132 9.483609 5.015694 8.082015 40 H 7.132790 6.461953 7.580690 2.761192 5.632138 41 H 3.363317 5.285644 4.228049 3.181217 4.520392 42 H 3.383823 7.987965 4.836142 6.933094 6.051108 43 H 2.132349 8.003792 4.109334 6.554703 4.561182 44 H 2.796551 5.157872 2.684941 3.642911 2.565382 45 H 4.097464 4.597672 3.787437 2.557343 3.027413 46 H 4.243296 7.408118 6.250045 2.659232 3.059987 47 H 4.430736 8.591760 6.841202 3.889456 2.515439 48 H 3.071873 7.889224 5.747743 3.759638 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316787 0.000000 38 H 4.708835 2.456552 0.000000 39 H 6.282350 4.951177 4.297159 0.000000 40 H 4.743917 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819867 10.106344 7.360476 5.463457 42 H 11.090378 12.235013 13.914202 11.590696 9.507961 43 H 9.719730 11.143848 13.114553 11.545682 9.241626 44 H 6.058429 7.090621 9.037088 8.289187 6.108457 45 H 4.861877 5.513399 7.321427 6.658351 4.598262 46 H 5.801139 6.886467 8.469195 6.398308 4.060811 47 H 5.352439 6.962348 8.867713 7.551720 5.161245 48 H 6.692332 8.111162 9.929700 8.105112 5.719169 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969114 4.509656 0.000000 45 H 4.571745 7.185847 6.067300 1.770541 0.000000 46 H 3.490891 6.389661 6.052984 4.763497 4.409060 47 H 4.893825 6.872705 5.986172 4.913113 4.827653 48 H 3.557327 5.134222 4.548550 4.419579 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724436 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752119062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000019 0.000027 -0.000033 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2448 1406. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000021 0.000000293 -0.000000076 2 9 0.000000257 0.000000793 0.000000477 3 9 -0.000000195 0.000000624 0.000000150 4 8 -0.000000113 0.000000149 -0.000000088 5 7 0.000000417 -0.000000076 0.000000350 6 7 0.000000476 -0.000000401 0.000000135 7 7 0.000000421 -0.000000272 0.000000468 8 7 0.000000106 -0.000000256 0.000000227 9 7 -0.000000432 -0.000001698 -0.000000780 10 6 0.000000669 -0.000000520 0.000000751 11 6 0.000000713 0.000000115 0.000000569 12 6 0.000000243 0.000000144 0.000000449 13 6 0.000000457 0.000000541 0.000000279 14 6 -0.000000150 0.000000232 0.000000020 15 6 -0.000000183 0.000000607 -0.000000186 16 6 -0.000000698 0.000000580 0.000000022 17 6 -0.000000169 0.000000073 -0.000000085 18 6 -0.000000084 -0.000000117 -0.000000685 19 6 -0.000000609 -0.000001270 -0.000000893 20 6 -0.000000256 -0.000000518 -0.000000193 21 6 -0.000000206 -0.000000681 -0.000000303 22 6 -0.000000105 -0.000001062 -0.000000492 23 6 -0.000000401 -0.000001108 -0.000000512 24 6 -0.000000436 -0.000000887 -0.000000541 25 6 -0.000000207 -0.000000712 -0.000000504 26 6 0.000000111 0.000000416 0.000000200 27 6 -0.000000032 0.000000459 0.000000035 28 6 0.000000212 0.000000557 0.000000146 29 6 0.000000080 0.000000895 0.000000369 30 6 0.000000293 0.000000967 0.000000330 31 6 0.000000179 0.000000768 0.000000471 32 1 0.000000590 -0.000000699 0.000000402 33 1 0.000000646 0.000000172 0.000000651 34 1 -0.000000142 -0.000000091 -0.000000158 35 1 -0.000000069 0.000000606 0.000000099 36 1 -0.000000085 -0.000000124 -0.000000163 37 1 -0.000000146 -0.000000614 -0.000000267 38 1 -0.000000252 -0.000001170 -0.000000493 39 1 -0.000000466 -0.000000967 -0.000000678 40 1 -0.000000407 -0.000000425 -0.000000449 41 1 -0.000000087 0.000000240 0.000000000 42 1 0.000000171 0.000001049 0.000000391 43 1 0.000000316 0.000001186 0.000000557 44 1 0.000000467 0.000000293 0.000000412 45 1 0.000000241 -0.000000043 0.000000276 46 1 -0.000000446 0.000000439 -0.000000334 47 1 -0.000000425 0.000000723 -0.000000248 48 1 -0.000000286 0.000000790 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000502 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 0.000000078 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 36 93 DE= -9.69D-11 DEPred=-6.47D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00253 0.00291 0.00372 0.00412 0.00651 Eigenvalues --- 0.00863 0.00981 0.01221 0.01458 0.01651 Eigenvalues --- 0.01814 0.01898 0.02028 0.02110 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02217 0.02230 Eigenvalues --- 0.02235 0.02238 0.02259 0.02264 0.02273 Eigenvalues --- 0.02288 0.02299 0.02310 0.02341 0.02446 Eigenvalues --- 0.02500 0.02532 0.02763 0.03290 0.04429 Eigenvalues --- 0.04833 0.04978 0.05175 0.05372 0.05535 Eigenvalues --- 0.05611 0.05960 0.06691 0.06947 0.07280 Eigenvalues --- 0.07474 0.08493 0.08570 0.09600 0.12589 Eigenvalues --- 0.15020 0.15208 0.15669 0.15906 0.15961 Eigenvalues --- 0.15975 0.15999 0.16000 0.16004 0.16013 Eigenvalues --- 0.16020 0.16034 0.16257 0.17302 0.17503 Eigenvalues --- 0.18817 0.19191 0.20173 0.21583 0.22031 Eigenvalues --- 0.22206 0.22743 0.23042 0.23300 0.23525 Eigenvalues --- 0.23763 0.24150 0.24540 0.24806 0.24947 Eigenvalues --- 0.25003 0.25161 0.25757 0.25993 0.26759 Eigenvalues --- 0.27355 0.29169 0.29591 0.30361 0.30676 Eigenvalues --- 0.32926 0.33685 0.34153 0.34519 0.34692 Eigenvalues --- 0.34723 0.34920 0.35001 0.35176 0.35504 Eigenvalues --- 0.35536 0.35567 0.35599 0.35605 0.35663 Eigenvalues --- 0.35821 0.36008 0.36067 0.36334 0.36609 Eigenvalues --- 0.38564 0.40070 0.40465 0.42365 0.42691 Eigenvalues --- 0.43280 0.43652 0.45220 0.46075 0.46161 Eigenvalues --- 0.46852 0.47269 0.47476 0.47566 0.47928 Eigenvalues --- 0.48461 0.49049 0.49929 0.51286 0.52005 Eigenvalues --- 0.52459 0.53051 0.54014 0.55510 0.59870 Eigenvalues --- 0.63788 0.67168 1.30352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-9.07529668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52798689D-03 Quartic linear search produced a step of -0.12262. 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 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 0.00000 -0.00000 0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45731 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 -0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 -0.00000 0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 -0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 -0.00000 0.00000 0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 0.00000 -0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 -0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 -0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 -0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 -0.00000 -0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91231 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 -0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 -0.00000 -0.00000 -0.00000 1.94718 A28 1.93294 0.00000 0.00000 -0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 -0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 -0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 0.00000 0.00000 1.88999 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 -0.00000 -0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 -0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 -0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 0.00000 -0.00000 0.00000 0.00000 2.10984 A44 2.24489 -0.00000 0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 0.00000 -0.00000 0.00000 0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 -0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 0.00000 -0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 -0.00000 0.00000 -0.00000 0.00000 2.09779 A53 2.07758 0.00000 -0.00000 0.00000 0.00000 2.07758 A54 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 -0.00000 -0.00000 0.00000 0.00000 2.09971 A56 2.09370 0.00000 -0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 0.00000 -0.00000 0.00000 0.00000 2.09502 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 -0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 0.00000 -0.00000 0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 -0.00000 -0.00000 -0.00000 2.13535 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 -0.00000 -0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 -0.00000 -0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 -0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 -0.00000 -0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 -0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 -0.00000 0.00000 0.00000 2.12279 A80 2.08123 0.00000 -0.00000 0.00000 0.00000 2.08123 A81 2.07825 0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 0.00000 -0.00000 0.00000 0.00000 3.14235 D1 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D2 3.11359 -0.00000 -0.00000 -0.00000 -0.00001 3.11359 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 -0.00000 0.00000 0.00000 -3.11407 D5 1.25993 0.00000 -0.00000 0.00001 0.00001 1.25994 D6 -0.84858 -0.00000 -0.00000 0.00001 0.00001 -0.84857 D7 -2.94678 0.00000 -0.00000 0.00001 0.00001 -2.94677 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 0.00000 -0.00000 0.00000 0.00000 3.11698 D10 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D11 -3.13520 -0.00000 -0.00000 -0.00000 -0.00000 -3.13520 D12 -3.11484 -0.00000 0.00000 -0.00000 -0.00000 -3.11484 D13 0.03518 -0.00000 0.00000 -0.00000 -0.00000 0.03518 D14 -1.56591 -0.00000 -0.00000 -0.00000 -0.00000 -1.56592 D15 2.57478 0.00000 -0.00000 0.00000 0.00000 2.57478 D16 0.53458 -0.00000 -0.00000 0.00000 -0.00000 0.53458 D17 1.54400 -0.00000 -0.00000 0.00000 0.00000 1.54400 D18 -0.59849 0.00000 -0.00000 0.00000 0.00000 -0.59849 D19 -2.63869 -0.00000 -0.00000 0.00000 0.00000 -2.63869 D20 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D21 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D23 -3.13543 -0.00000 -0.00000 -0.00000 -0.00000 -3.13543 D24 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D25 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D26 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D27 -3.12026 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.240155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977003 7.926784 6.671603 2 9 0 -1.995470 10.816288 2.821815 3 9 0 2.361791 9.384842 -0.060042 4 8 0 1.085302 8.420446 4.463559 5 7 0 1.126574 11.194123 5.091341 6 7 0 2.136240 10.915704 5.946905 7 7 0 2.712288 12.610458 4.572613 8 7 0 -0.491012 7.381818 6.489711 9 7 0 3.766926 4.254386 11.993163 10 6 0 3.059176 11.788225 5.596766 11 6 0 1.491606 12.203756 4.282783 12 6 0 -0.102518 10.427939 5.113348 13 6 0 -0.055453 9.191603 4.176694 14 6 0 -1.349961 8.337165 4.372015 15 6 0 -1.364783 7.114921 3.443285 16 6 0 -1.476348 7.878743 5.801886 17 6 0 -2.193025 7.230534 8.033390 18 6 0 -0.873611 7.014399 7.765436 19 6 0 2.984398 4.723134 11.280988 20 6 0 0.121737 6.432061 8.682926 21 6 0 -0.114303 6.373281 10.060596 22 6 0 0.817885 5.811697 10.914941 23 6 0 2.013764 5.303411 10.398941 24 6 0 2.264803 5.364281 9.025743 25 6 0 1.323492 5.925035 8.179358 26 6 0 0.066501 9.650690 2.727068 27 6 0 1.175798 9.299311 1.962192 28 6 0 1.278329 9.739984 0.654536 29 6 0 0.313165 10.529153 0.055917 30 6 0 -0.798743 10.887118 0.807611 31 6 0 -0.898470 10.445633 2.113513 32 1 0 4.014097 11.838690 6.100839 33 1 0 0.844438 12.606692 3.517239 34 1 0 0.922083 7.982243 5.321108 35 1 0 -2.207820 8.970835 4.138283 36 1 0 -2.743215 7.005230 8.934123 37 1 0 -1.027517 6.784386 10.475254 38 1 0 0.628433 5.772130 11.981180 39 1 0 3.192579 4.970485 8.627362 40 1 0 1.512918 5.967211 7.114067 41 1 0 1.952797 8.684029 2.394460 42 1 0 0.432517 10.852794 -0.970794 43 1 0 -1.588973 11.502868 0.395266 44 1 0 -0.928857 11.082237 4.836470 45 1 0 -0.243746 10.104471 6.143916 46 1 0 -0.480470 6.499499 3.616478 47 1 0 -2.253811 6.508269 3.627327 48 1 0 -1.373890 7.424017 2.396781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912586 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649891 4.233975 4.798172 0.000000 5 N 5.478327 3.878230 5.597858 2.844134 0.000000 6 N 5.966915 5.181418 6.203050 3.087248 1.352380 7 N 7.662284 5.333603 5.655877 4.496129 2.188510 8 N 2.551514 5.245230 7.419559 2.769261 4.371005 9 N 9.342702 12.664019 13.174814 9.013440 10.137383 10 C 7.245789 5.847603 6.185634 4.064760 2.084073 11 C 6.630794 4.027307 5.250107 3.809357 1.344015 12 C 4.116624 2.997533 5.824504 2.421399 1.448513 13 C 4.044724 2.870360 4.881634 1.406520 2.498770 14 C 2.846715 2.994303 5.875191 2.438406 3.848748 15 C 3.698704 3.805799 5.595820 2.957748 5.055970 16 C 1.735131 4.216572 7.166719 2.940513 4.274555 17 C 1.718676 6.329073 9.533680 4.990693 5.948565 18 C 2.540310 6.336585 8.793460 4.088606 5.349917 19 C 8.188291 11.553494 12.277546 7.984611 9.145323 20 C 3.985199 7.619490 9.496118 4.762897 6.048670 21 C 4.700393 8.699371 10.845639 6.079208 7.033760 22 C 6.072947 9.922680 11.644796 6.964009 7.936001 23 C 6.758911 10.192085 11.232521 6.768065 7.978609 24 C 6.291655 9.293171 9.936087 5.616484 7.124755 25 C 4.977407 7.977665 8.996447 4.482296 6.110475 26 C 5.272013 2.370511 3.620361 2.359419 3.015913 27 C 6.427141 3.618994 2.345918 2.652815 3.658457 28 C 7.589508 4.071031 1.345600 4.035727 4.671487 29 C 7.833571 3.614200 2.349418 4.946732 5.143863 30 C 6.920607 2.343969 3.605362 4.795837 4.706531 31 C 5.607235 1.357382 4.059424 3.682316 3.678111 32 H 8.031454 6.921864 6.834321 4.789877 3.126075 33 H 6.815788 3.428446 5.047735 4.298627 2.133718 34 H 4.126716 4.773929 5.744287 0.976756 3.226574 35 H 2.845944 2.276813 6.219219 3.354607 4.119406 36 H 2.454163 7.241795 10.612194 6.053621 6.876705 37 H 4.424176 8.704499 11.368477 6.578844 7.285081 38 H 6.770030 10.780647 12.690439 7.983541 8.781573 39 H 7.115366 9.736203 9.779967 5.803456 7.450200 40 H 4.918851 7.365172 7.991785 3.636813 5.617943 41 H 6.570410 4.507546 2.585150 2.259024 3.775762 42 H 8.865246 4.503370 2.589682 5.989544 6.111277 43 H 7.355774 2.554364 4.505760 5.762298 5.433474 44 H 4.185630 2.295044 6.138840 3.358725 2.074192 45 H 3.534327 3.822508 6.767258 2.725052 2.042799 46 H 4.195666 4.643423 5.469960 2.619012 5.176611 47 H 3.435522 4.390287 6.570781 3.937688 5.960501 48 H 4.593131 3.474841 4.882226 3.363341 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436827 6.424568 0.000000 9 N 9.142730 11.225006 7.628817 0.000000 10 C 1.317460 1.358414 5.728665 9.908255 0.000000 11 C 2.200894 1.318890 5.661483 11.305730 2.087221 12 C 2.438190 3.602627 3.365138 10.020839 3.475684 13 C 3.302981 4.416527 2.969020 10.004193 4.296505 14 C 4.613321 5.899418 2.476917 10.046567 5.731519 15 C 5.742057 6.935331 3.180475 10.373886 6.785916 16 C 4.721753 6.437772 1.300356 8.885932 5.991419 17 C 6.056107 8.061182 2.302756 7.749728 7.368534 18 C 5.252279 7.373511 1.381613 6.857546 6.554339 19 C 8.217039 10.357906 6.488714 1.157267 9.068157 20 C 5.625574 7.859912 2.467325 5.383989 6.844079 21 C 6.528476 8.775532 3.729649 4.825812 7.701842 22 C 7.243640 9.488785 4.874542 3.504942 8.308144 23 C 7.164737 9.371605 5.086822 2.591442 8.136743 24 C 6.349336 8.516907 4.253990 3.506254 7.325024 25 C 5.527312 7.722192 2.875683 4.827685 6.637724 26 C 4.031306 4.377951 4.429004 11.343445 4.664797 27 C 4.406031 4.487627 5.191672 11.523262 4.790817 28 C 5.488852 5.064305 6.537643 12.839367 5.638469 29 C 6.178735 5.521609 7.207366 13.921171 6.310851 30 C 5.918385 5.428855 6.683418 13.782417 6.215427 31 C 4.911754 4.875573 5.357620 12.558062 5.440456 32 H 2.098082 2.150770 6.349089 9.607405 1.080977 33 H 3.229779 2.145388 6.157785 12.253295 3.146329 34 H 3.235891 5.018511 1.929503 8.155143 4.373631 35 H 5.091609 6.135386 3.316868 10.938081 6.148666 36 H 6.929961 8.955662 3.345055 7.701091 8.226952 37 H 6.898050 9.097826 4.065627 5.629532 8.095623 38 H 8.071078 10.295244 5.830993 3.486234 9.102892 39 H 6.606537 8.662613 4.894172 3.488737 7.462164 40 H 5.122341 7.213197 2.531140 5.640913 6.211064 41 H 4.199272 4.553902 4.943585 10.726038 4.595091 42 H 7.124689 6.246287 8.280079 14.923855 7.134929 43 H 6.711383 6.097362 7.438469 14.688000 6.981570 44 H 3.264294 3.957652 4.076520 10.949346 4.120785 45 H 2.522150 4.181758 2.755641 9.193622 3.747491 46 H 5.637457 6.960727 3.005672 9.656591 6.664927 47 H 6.639162 7.924167 3.473297 10.550662 7.744964 48 H 6.092312 6.951997 4.187282 11.338654 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799270 2.544999 1.563319 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976557 2.526617 1.506870 2.481707 17 C 7.237162 4.808353 4.825880 3.916766 4.665664 18 C 6.682257 4.390946 4.276525 3.673136 4.351131 19 C 10.351957 8.950622 8.926304 8.920863 9.277156 20 C 7.385815 5.362762 5.287021 4.937537 5.489069 21 C 8.364002 6.396535 6.524317 6.143586 6.775141 22 C 9.235684 7.470965 7.588838 7.340806 7.892280 23 C 9.235519 7.660087 7.623388 7.539373 7.942122 24 C 8.358943 6.822879 6.598883 6.600132 6.884946 25 C 7.391475 5.631169 5.347268 5.240380 5.574320 26 C 3.311997 2.515356 1.525467 2.537235 2.998610 27 C 3.731043 3.582970 2.536060 3.621109 3.663297 28 C 4.390881 4.718159 3.805955 4.763975 4.653398 29 C 4.696745 5.075495 4.348072 5.118545 5.093796 30 C 4.365324 4.385766 3.844212 4.417134 4.636448 31 C 3.675486 3.103685 2.557339 3.122549 3.616542 32 H 3.130745 4.462273 5.222130 6.634955 7.636029 33 H 1.080389 2.862037 3.592703 4.875950 5.919939 34 H 4.384478 2.659775 1.930755 2.487757 3.083541 35 H 4.915121 2.739744 2.164000 1.091829 2.153636 36 H 8.160476 5.769449 5.885357 4.952580 5.662280 37 H 8.605944 6.548370 6.812596 6.305920 7.047808 38 H 10.068575 8.329344 8.548128 8.269996 8.869704 39 H 8.607490 7.279407 6.940893 7.076523 7.227919 40 H 6.849170 5.148845 4.635154 4.618616 4.803441 41 H 4.020813 3.828563 2.732591 3.865132 3.816866 42 H 5.526919 6.122381 5.430866 6.168567 6.056903 43 H 5.009391 5.062145 4.689651 5.088549 5.347406 44 H 2.724521 1.089772 2.184636 2.815754 4.227362 45 H 3.298827 1.089333 2.176865 2.736186 4.181811 46 H 6.072199 4.220913 2.782428 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171720 1.091911 48 H 5.883365 4.244958 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027463 2.501068 3.716758 1.398980 22 C 5.973233 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933548 3.763098 2.452553 2.418762 25 C 4.160343 3.753869 2.487028 3.717968 1.398167 26 C 3.869714 6.254572 5.763592 10.293905 6.770145 27 C 4.878026 7.244878 6.564947 10.538139 7.382440 28 C 6.127616 8.532006 7.913568 11.874381 8.759857 29 C 6.575956 8.988991 8.555619 12.916949 9.552387 30 C 5.869604 8.217452 7.963346 12.727862 9.094801 31 C 4.530669 6.859860 6.611975 11.483303 7.765743 32 H 6.776101 7.968577 7.066425 8.861453 7.144877 33 H 5.741007 7.650155 7.229980 11.269681 8.082864 34 H 2.448333 4.198267 3.183705 7.098951 3.787537 35 H 2.120210 4.266231 4.331742 9.798996 5.703156 36 H 3.489826 1.079255 2.204843 6.597067 2.932504 37 H 4.820730 2.742291 2.723915 4.581859 2.158092 38 H 6.859416 5.066815 4.644552 2.672308 3.401577 39 H 6.183863 5.870721 4.631890 2.673248 3.401376 40 H 3.783053 4.021835 2.686337 4.590884 2.147741 41 H 4.900823 7.148288 6.294730 9.783827 6.925961 42 H 7.639237 10.054331 9.631249 13.935243 10.622324 43 H 6.509877 8.772608 8.658955 13.615412 9.865339 44 H 3.390302 5.162755 5.012903 9.863243 6.125611 45 H 2.567130 3.953393 3.546069 8.109822 4.479592 46 H 2.769494 4.793368 4.199230 8.596831 5.102558 47 H 2.685397 4.465284 4.391477 9.444791 5.586423 48 H 3.436861 5.699104 5.407450 10.257611 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034596 9.074344 9.030410 7.929637 6.722202 27 C 8.706903 9.614742 9.372733 8.158685 7.075359 28 C 10.087025 10.996334 10.732076 9.497211 8.436754 29 C 10.841938 11.850213 11.712325 10.532929 9.391963 30 C 10.317990 11.425038 11.449086 10.364590 9.136126 31 C 8.964101 10.093779 10.177026 9.143597 7.884630 32 H 7.911641 8.349610 8.073716 7.316630 6.821357 33 H 9.087911 10.044833 10.102626 9.209429 8.161458 34 H 5.111321 6.001091 5.843996 4.730850 3.544408 35 H 6.797345 8.065863 8.394498 7.543133 6.170685 36 H 2.929075 4.246127 5.260297 5.270802 4.274880 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269347 9.062941 8.689304 7.422398 6.439962 42 H 11.918751 12.916341 12.750171 11.550403 10.430816 43 H 11.041102 12.200244 12.307985 11.270269 10.009334 44 H 7.080202 8.232710 8.543707 7.774606 6.545587 45 H 5.411001 6.505203 6.800866 6.088280 4.905808 46 H 6.455747 7.444888 7.324864 6.171336 4.940057 47 H 6.781053 7.939134 8.094358 7.132284 5.818785 48 H 7.837389 8.942175 8.944704 7.837457 6.554465 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634997 5.624303 6.446023 7.207834 7.217145 33 H 3.157136 3.669706 4.074475 4.071753 3.605421 34 H 3.200747 3.616816 4.999346 5.880457 5.636594 35 H 2.761569 4.036352 4.988118 5.044744 4.092800 36 H 7.308933 8.320415 9.602253 10.029061 9.213589 37 H 8.333485 9.146129 10.511850 11.152727 10.504669 38 H 10.049755 10.635822 12.019113 12.842919 12.371280 39 H 8.154149 8.199428 9.485696 10.614118 10.587053 40 H 5.908122 6.144782 7.484276 8.489300 8.325902 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983701 4.915474 4.970132 4.035679 45 H 3.460783 4.488897 5.708139 6.128151 5.421872 46 H 3.319673 3.649497 4.729399 5.435583 5.219409 47 H 4.008631 4.724914 5.635378 5.959182 5.407619 48 H 2.672431 3.194762 3.928535 4.238829 3.853482 31 32 33 34 35 31 C 0.000000 32 H 6.478634 0.000000 33 H 3.111005 4.160716 0.000000 34 H 4.435242 5.004070 4.964424 0.000000 35 H 2.826503 7.126603 4.787633 3.488937 0.000000 36 H 7.858765 8.777876 8.578477 5.238592 5.210598 37 H 9.129080 8.372537 9.263771 5.639240 6.806679 38 H 11.024695 9.101883 10.881001 7.023345 8.932361 39 H 9.441618 7.364133 9.483606 5.015690 8.082013 40 H 7.132783 6.461949 7.580683 2.761185 5.632135 41 H 3.363317 5.285649 4.228047 3.181217 4.520388 42 H 3.383823 7.987973 4.836143 6.933093 6.051100 43 H 2.132349 8.003795 4.109335 6.554702 4.561177 44 H 2.796549 5.157872 2.684941 3.642913 2.565391 45 H 4.097463 4.597673 3.787437 2.557347 3.027421 46 H 4.243300 7.408114 6.250043 2.659220 3.059987 47 H 4.430736 8.591760 6.841202 3.889448 2.515438 48 H 3.071877 7.889220 5.747741 3.759627 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316782 0.000000 38 H 4.708833 2.456552 0.000000 39 H 6.282352 4.951177 4.297158 0.000000 40 H 4.743918 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819872 10.106349 7.360471 5.463449 42 H 11.090375 12.235018 13.914207 11.590690 9.507953 43 H 9.719728 11.143853 13.114558 11.545677 9.241618 44 H 6.058436 7.090638 9.037105 8.289186 6.108454 45 H 4.861883 5.513417 7.321443 6.658352 4.598259 46 H 5.801132 6.886453 8.469178 6.398291 4.060795 47 H 5.352437 6.962338 8.867700 7.551708 5.161236 48 H 6.692330 8.111155 9.929689 8.105097 5.719155 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969112 4.509654 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490886 6.389662 6.052990 4.763499 4.409060 47 H 4.893817 6.872698 5.986171 4.913117 4.827656 48 H 3.557313 5.134216 4.548554 4.419583 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724436 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750765860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000023 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3511 703. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2974 2772. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 0.000000258 -0.000000011 2 9 0.000000268 0.000000844 0.000000441 3 9 -0.000000033 0.000000588 0.000000080 4 8 -0.000000063 0.000000010 -0.000000066 5 7 0.000000419 -0.000000118 0.000000342 6 7 0.000000451 -0.000000371 0.000000510 7 7 0.000000642 -0.000000373 0.000000551 8 7 -0.000000179 0.000000054 -0.000000329 9 7 -0.000000411 -0.000001690 -0.000000755 10 6 0.000000540 -0.000000439 0.000000353 11 6 0.000000535 0.000000195 0.000000636 12 6 0.000000301 0.000000121 0.000000269 13 6 0.000000007 0.000000179 0.000000057 14 6 -0.000000039 0.000000469 0.000000033 15 6 -0.000000367 0.000000563 -0.000000202 16 6 -0.000000014 0.000000166 -0.000000053 17 6 -0.000000106 0.000000039 -0.000000107 18 6 -0.000000253 -0.000000214 -0.000000050 19 6 -0.000000662 -0.000001274 -0.000000931 20 6 -0.000000233 -0.000000479 -0.000000399 21 6 -0.000000210 -0.000000738 -0.000000264 22 6 -0.000000141 -0.000000979 -0.000000501 23 6 -0.000000254 -0.000001156 -0.000000536 24 6 -0.000000419 -0.000000984 -0.000000423 25 6 -0.000000316 -0.000000581 -0.000000471 26 6 0.000000131 0.000000486 0.000000174 27 6 -0.000000038 0.000000424 0.000000147 28 6 0.000000053 0.000000648 0.000000132 29 6 0.000000180 0.000000911 0.000000351 30 6 0.000000191 0.000000980 0.000000459 31 6 0.000000217 0.000000757 0.000000327 32 1 0.000000573 -0.000000745 0.000000434 33 1 0.000000610 0.000000241 0.000000706 34 1 -0.000000036 -0.000000057 -0.000000090 35 1 0.000000083 0.000000688 0.000000214 36 1 -0.000000151 -0.000000041 -0.000000123 37 1 -0.000000112 -0.000000569 -0.000000248 38 1 -0.000000229 -0.000001078 -0.000000488 39 1 -0.000000530 -0.000001023 -0.000000707 40 1 -0.000000388 -0.000000515 -0.000000495 41 1 -0.000000077 0.000000234 -0.000000032 42 1 0.000000180 0.000001070 0.000000378 43 1 0.000000330 0.000001166 0.000000565 44 1 0.000000421 0.000000325 0.000000492 45 1 0.000000292 -0.000000021 0.000000300 46 1 -0.000000414 0.000000464 -0.000000305 47 1 -0.000000390 0.000000754 -0.000000244 48 1 -0.000000295 0.000000809 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001690 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000072 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 36 94 DE= 9.09D-13 DEPred=-8.24D-12 R=-1.10D-01 Trust test=-1.10D-01 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00263 0.00296 0.00400 0.00676 Eigenvalues --- 0.00880 0.00980 0.01218 0.01444 0.01652 Eigenvalues --- 0.01814 0.01901 0.02016 0.02110 0.02125 Eigenvalues --- 0.02175 0.02188 0.02215 0.02219 0.02230 Eigenvalues --- 0.02237 0.02238 0.02260 0.02264 0.02273 Eigenvalues --- 0.02286 0.02299 0.02310 0.02338 0.02447 Eigenvalues --- 0.02526 0.02563 0.02755 0.03290 0.04424 Eigenvalues --- 0.04828 0.04956 0.05192 0.05391 0.05532 Eigenvalues --- 0.05610 0.05966 0.06688 0.06986 0.07101 Eigenvalues --- 0.07248 0.08490 0.08552 0.09590 0.12595 Eigenvalues --- 0.15031 0.15228 0.15667 0.15911 0.15958 Eigenvalues --- 0.15976 0.15999 0.16000 0.16004 0.16013 Eigenvalues --- 0.16023 0.16034 0.16244 0.17336 0.17521 Eigenvalues --- 0.18854 0.19217 0.20401 0.21604 0.22032 Eigenvalues --- 0.22177 0.22677 0.23040 0.23295 0.23544 Eigenvalues --- 0.23767 0.24148 0.24532 0.24797 0.24949 Eigenvalues --- 0.25001 0.25157 0.25753 0.25982 0.26789 Eigenvalues --- 0.27274 0.29137 0.29580 0.30359 0.30663 Eigenvalues --- 0.32938 0.33678 0.34121 0.34517 0.34685 Eigenvalues --- 0.34722 0.34934 0.34999 0.35181 0.35500 Eigenvalues --- 0.35537 0.35566 0.35598 0.35606 0.35657 Eigenvalues --- 0.35822 0.36005 0.36069 0.36329 0.36584 Eigenvalues --- 0.38571 0.40082 0.40489 0.42340 0.42683 Eigenvalues --- 0.43224 0.43635 0.45308 0.46045 0.46128 Eigenvalues --- 0.46839 0.47262 0.47469 0.47547 0.47919 Eigenvalues --- 0.48441 0.48978 0.49901 0.51221 0.51934 Eigenvalues --- 0.52477 0.53052 0.54014 0.55504 0.59857 Eigenvalues --- 0.63716 0.67135 1.30399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.16732718D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42990033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 -0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85609 A18 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 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 0.000298 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.556234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976997 7.926793 6.671601 2 9 0 -1.995478 10.816271 2.821810 3 9 0 2.361819 9.384888 -0.060025 4 8 0 1.085303 8.420441 4.463556 5 7 0 1.126552 11.194117 5.091351 6 7 0 2.136218 10.915702 5.946917 7 7 0 2.712258 12.610465 4.572632 8 7 0 -0.491014 7.381794 6.489697 9 7 0 3.766929 4.254390 11.993159 10 6 0 3.059149 11.788230 5.596782 11 6 0 1.491579 12.203758 4.282798 12 6 0 -0.102533 10.427922 5.113351 13 6 0 -0.055456 9.191592 4.176690 14 6 0 -1.349960 8.337145 4.372003 15 6 0 -1.364771 7.114904 3.443271 16 6 0 -1.476348 7.878723 5.801874 17 6 0 -2.193018 7.230552 8.033392 18 6 0 -0.873609 7.014396 7.765430 19 6 0 2.984401 4.723136 11.280984 20 6 0 0.121740 6.432060 8.682921 21 6 0 -0.114260 6.373366 10.060601 22 6 0 0.817929 5.811784 10.914947 23 6 0 2.013766 5.303411 10.398936 24 6 0 2.264764 5.364193 9.025727 25 6 0 1.323454 5.924949 8.179341 26 6 0 0.066502 9.650688 2.727068 27 6 0 1.175809 9.299325 1.962198 28 6 0 1.278347 9.740013 0.654547 29 6 0 0.313182 10.529181 0.055927 30 6 0 -0.798735 10.887129 0.807616 31 6 0 -0.898470 10.445629 2.113513 32 1 0 4.014070 11.838699 6.100857 33 1 0 0.844408 12.606693 3.517257 34 1 0 0.922084 7.982229 5.321101 35 1 0 -2.207821 8.970811 4.138270 36 1 0 -2.743204 7.005265 8.934132 37 1 0 -1.027440 6.784541 10.475265 38 1 0 0.628511 5.772287 11.981194 39 1 0 3.192507 4.970329 8.627337 40 1 0 1.512848 5.967059 7.114042 41 1 0 1.952808 8.684046 2.394466 42 1 0 0.432540 10.852834 -0.970779 43 1 0 -1.588967 11.502876 0.395270 44 1 0 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6.329059 9.533683 4.990687 5.948529 18 C 2.540309 6.336578 8.793462 4.088603 5.349898 19 C 8.188290 11.553489 12.277541 7.984607 9.145312 20 C 3.985198 7.619484 9.496118 4.762893 6.048653 21 C 4.700396 8.699338 10.845613 6.079176 7.033683 22 C 6.072949 9.922652 11.644771 6.963980 7.935932 23 C 6.758910 10.192080 11.232518 6.768061 7.978597 24 C 6.291652 9.293191 9.936111 5.616510 7.124805 25 C 4.977403 7.977687 8.996474 4.482327 6.110531 26 C 5.272006 2.370511 3.620362 2.359418 3.015911 27 C 6.427139 3.618994 2.345918 2.652814 3.658451 28 C 7.589510 4.071031 1.345600 4.035726 4.671477 29 C 7.833571 3.614200 2.349418 4.946731 5.143851 30 C 6.920602 2.343969 3.605362 4.795836 4.706523 31 C 5.607226 1.357382 4.059424 3.682316 3.678107 32 H 8.031424 6.921862 6.834295 4.789876 3.126075 33 H 6.815753 3.428442 5.047723 4.298630 2.133718 34 H 4.126713 4.773931 5.744285 0.976756 3.226579 35 H 2.845940 2.276813 6.219224 3.354607 4.119405 36 H 2.454164 7.241778 10.612198 6.053614 6.876660 37 H 4.424180 8.704443 11.368431 6.578792 7.284955 38 H 6.770034 10.780603 12.690398 7.983499 8.781470 39 H 7.115361 9.736240 9.780012 5.803503 7.450295 40 H 4.918844 7.365220 7.991843 3.636888 5.618063 41 H 6.570411 4.507546 2.585150 2.259023 3.775758 42 H 8.865248 4.503370 2.589682 5.989543 6.111264 43 H 7.355768 2.554364 4.505760 5.762298 5.433466 44 H 4.185589 2.295050 6.138840 3.358725 2.074192 45 H 3.534293 3.822514 6.767252 2.725048 2.042798 46 H 4.195686 4.643425 5.469976 2.619012 5.176612 47 H 3.435553 4.390290 6.570799 3.937688 5.960501 48 H 4.593147 3.474844 4.882245 3.363341 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436831 6.424570 0.000000 9 N 9.142720 11.224996 7.628815 0.000000 10 C 1.317460 1.358414 5.728668 9.908246 0.000000 11 C 2.200894 1.318890 5.661485 11.305721 2.087221 12 C 2.438189 3.602627 3.365137 10.020828 3.475684 13 C 3.302983 4.416526 2.969020 10.004187 4.296505 14 C 4.613322 5.899417 2.476916 10.046564 5.731519 15 C 5.742058 6.935331 3.180471 10.373884 6.785916 16 C 4.721749 6.437767 1.300355 8.885930 5.991414 17 C 6.056071 8.061145 2.302756 7.749726 7.368498 18 C 5.252260 7.373492 1.381613 6.857544 6.554320 19 C 8.217028 10.357896 6.488713 1.157267 9.068147 20 C 5.625556 7.859895 2.467325 5.383988 6.844062 21 C 6.528389 8.775444 3.729642 4.825812 7.701751 22 C 7.243562 9.488704 4.874536 3.504942 8.308060 23 C 7.164724 9.371593 5.086820 2.591442 8.136731 24 C 6.349397 8.516969 4.253994 3.506254 7.325091 25 C 5.527380 7.722258 2.875689 4.827684 6.637795 26 C 4.031304 4.377946 4.429005 11.343440 4.664792 27 C 4.406024 4.487615 5.191673 11.523257 4.790806 28 C 5.488840 5.064285 6.537646 12.839362 5.638451 29 C 6.178723 5.521587 7.207369 13.921166 6.310833 30 C 5.918376 5.428840 6.683420 13.782412 6.215413 31 C 4.911750 4.875565 5.357621 12.558057 5.440450 32 H 2.098082 2.150770 6.349093 9.607395 1.080977 33 H 3.229779 2.145388 6.157786 12.253286 3.146329 34 H 3.235897 5.018515 1.929504 8.155138 4.373636 35 H 5.091609 6.135383 3.316868 10.938078 6.148665 36 H 6.929916 8.955614 3.345055 7.701090 8.226905 37 H 6.897910 9.097682 4.065614 5.629533 8.095475 38 H 8.070960 10.295119 5.830985 3.486233 9.102763 39 H 6.606653 8.662734 4.894180 3.488737 7.462293 40 H 5.122484 7.213335 2.531155 5.640913 6.211213 41 H 4.199266 4.553892 4.943586 10.726033 4.595081 42 H 7.124674 6.246261 8.280083 14.923849 7.134907 43 H 6.711375 6.097346 7.438472 14.687994 6.981556 44 H 3.264293 3.957655 4.076515 10.949331 4.120786 45 H 2.522147 4.181757 2.755638 9.193606 3.747489 46 H 5.637458 6.960727 3.005668 9.656589 6.664927 47 H 6.639163 7.924167 3.473293 10.550661 7.744963 48 H 6.092313 6.951997 4.187278 11.338652 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387878 1.551794 0.000000 14 C 4.799270 2.544999 1.563319 0.000000 15 C 5.895759 3.918993 2.562195 1.535134 0.000000 16 C 5.460962 2.976550 2.526614 1.506870 2.481709 17 C 7.237125 4.808320 4.825867 3.916767 4.665681 18 C 6.682238 4.390927 4.276518 3.673135 4.351139 19 C 10.351947 8.950611 8.926299 8.920860 9.277154 20 C 7.385799 5.362746 5.287015 4.937536 5.489073 21 C 8.363922 6.396471 6.524283 6.143577 6.775155 22 C 9.235612 7.470910 7.588808 7.340797 7.892290 23 C 9.235507 7.660074 7.623383 7.539371 7.942121 24 C 8.358997 6.822912 6.598906 6.600137 6.884935 25 C 7.391533 5.631208 5.347295 5.240387 5.574308 26 C 3.311994 2.515356 1.525467 2.537237 2.998615 27 C 3.731036 3.582968 2.536059 3.621112 3.663307 28 C 4.390867 4.718155 3.805955 4.763981 4.653412 29 C 4.696729 5.075491 4.348072 5.118552 5.093811 30 C 4.365311 4.385764 3.844212 4.417139 4.636459 31 C 3.675480 3.103685 2.557340 3.122551 3.616549 32 H 3.130745 4.462272 5.222129 6.634955 7.636028 33 H 1.080389 2.862038 3.592705 4.875949 5.919941 34 H 4.384484 2.659777 1.930756 2.487757 3.083538 35 H 4.915119 2.739743 2.164000 1.091829 2.153636 36 H 8.160430 5.769410 5.885343 4.952581 5.662302 37 H 8.605813 6.548267 6.812539 6.305903 7.047828 38 H 10.068465 8.329263 8.548084 8.269984 8.869720 39 H 8.607593 7.279472 6.940935 7.076533 7.227899 40 H 6.849292 5.148934 4.635216 4.618631 4.803415 41 H 4.020809 3.828560 2.732591 3.865135 3.816874 42 H 5.526901 6.122376 5.430866 6.168574 6.056920 43 H 5.009378 5.062144 4.689651 5.088554 5.347417 44 H 2.724524 1.089772 2.184638 2.815751 4.227362 45 H 3.298827 1.089333 2.176865 2.736187 4.181809 46 H 6.072200 4.220912 2.782428 2.168840 1.091215 47 H 6.848092 4.711701 3.512103 2.171720 1.091911 48 H 5.883366 4.244959 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738001 6.606031 5.700283 0.000000 20 C 3.598215 2.533295 1.473643 4.226722 0.000000 21 C 4.717854 3.027471 2.501068 3.716758 1.398980 22 C 5.973229 4.402507 3.771874 2.452088 2.418959 23 C 6.320293 5.196797 4.266117 1.434175 2.792547 24 C 5.541842 4.933542 3.763097 2.452553 2.418761 25 C 4.160346 3.753862 2.487027 3.717967 1.398167 26 C 3.869713 6.254564 5.763587 10.293900 6.770140 27 C 4.878028 7.244875 6.564946 10.538134 7.382438 28 C 6.127620 8.532006 7.913568 11.874377 8.759856 29 C 6.575960 8.988990 8.555619 12.916944 9.552385 30 C 5.869606 8.217446 7.963343 12.727857 9.094797 31 C 4.530669 6.859851 6.611970 11.483298 7.765738 32 H 6.776097 7.968541 7.066406 8.861442 7.144860 33 H 5.741001 7.650120 7.229962 11.269671 8.082848 34 H 2.448333 4.198262 3.183702 7.098946 3.787533 35 H 2.120209 4.266228 4.331740 9.798993 5.703154 36 H 3.489827 1.079255 2.204843 6.597066 2.932503 37 H 4.820720 2.742306 2.723913 4.581860 2.158091 38 H 6.859410 5.066824 4.644552 2.672308 3.401577 39 H 6.183867 5.870712 4.631889 2.673248 3.401376 40 H 3.783060 4.021824 2.686336 4.590884 2.147741 41 H 4.900825 7.148287 6.294729 9.783822 6.925959 42 H 7.639242 10.054331 9.631250 13.935238 10.622323 43 H 6.509879 8.772601 8.658952 13.615407 9.865335 44 H 3.390291 5.162714 5.012879 9.863228 6.125590 45 H 2.567123 3.953354 3.546044 8.109806 4.479571 46 H 2.769496 4.793388 4.199239 8.596830 5.102563 47 H 2.685401 4.465311 4.391488 9.444791 5.586430 48 H 3.436862 5.699119 5.407456 10.257609 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034565 9.074315 9.030405 7.929659 6.722228 27 C 8.706874 9.614714 9.372729 8.158709 7.075386 28 C 10.086998 10.996307 10.732073 9.497235 8.436781 29 C 10.841910 11.850186 11.712321 10.532952 9.391989 30 C 10.317960 11.425010 11.449082 10.364612 9.136151 31 C 8.964069 10.093750 10.177021 9.143618 7.884655 32 H 7.911545 8.349519 8.073703 7.316704 6.821433 33 H 9.087837 10.044765 10.102615 9.209477 8.161509 34 H 5.111293 6.001066 5.843992 4.730872 3.544438 35 H 6.797333 8.065852 8.394496 7.543139 6.170692 36 H 2.929091 4.246138 5.260296 5.270791 4.274868 37 H 1.083933 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867028 3.388492 2.140879 1.082824 41 H 8.269319 9.062915 8.689300 7.422422 6.439991 42 H 11.918723 12.916314 12.750167 11.550426 10.430843 43 H 11.041071 12.200216 12.307980 11.270290 10.009357 44 H 7.080135 8.232651 8.543691 7.774633 6.545619 45 H 5.410929 6.505141 6.800848 6.088309 4.905844 46 H 6.455764 7.444902 7.324864 6.171322 4.940042 47 H 6.781082 7.939159 8.094360 7.132262 5.818760 48 H 7.837399 8.942183 8.944703 7.837449 6.554457 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634992 5.624291 6.446003 7.207814 7.217131 33 H 3.157135 3.669703 4.074465 4.071739 3.605409 34 H 3.200748 3.616815 4.999345 5.880457 5.636595 35 H 2.761570 4.036355 4.988122 5.044749 4.092804 36 H 7.308923 8.320411 9.602252 10.029058 9.213582 37 H 8.333431 9.146079 10.511802 11.152677 10.504617 38 H 10.049712 10.635780 12.019071 12.842876 12.371236 39 H 8.154192 8.199473 9.485740 10.614161 10.587094 40 H 5.908179 6.144843 7.484333 8.489354 8.325954 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736725 3.983703 4.915476 4.970134 4.035682 45 H 3.460783 4.488893 5.708134 6.128148 5.421872 46 H 3.319677 3.649507 4.729413 5.435598 5.219419 47 H 4.008636 4.724923 5.635393 5.959199 5.407632 48 H 2.672436 3.194772 3.928552 4.238847 3.853496 31 32 33 34 35 31 C 0.000000 32 H 6.478627 0.000000 33 H 3.111000 4.160716 0.000000 34 H 4.435243 5.004073 4.964429 0.000000 35 H 2.826505 7.126602 4.787630 3.488939 0.000000 36 H 7.858753 8.777829 8.578433 5.238587 5.210595 37 H 9.129026 8.372382 9.263647 5.639194 6.806658 38 H 11.024651 9.101742 10.880899 7.023309 8.932345 39 H 9.441659 7.364276 9.483699 5.015731 8.082025 40 H 7.132836 6.462106 7.580793 2.761259 5.632151 41 H 3.363317 5.285638 4.228046 3.181215 4.520390 42 H 3.383823 7.987948 4.836126 6.933093 6.051107 43 H 2.132349 8.003781 4.109321 6.554704 4.561182 44 H 2.796554 5.157872 2.684944 3.642915 2.565389 45 H 4.097464 4.597670 3.787438 2.557346 3.027424 46 H 4.243306 7.408112 6.250046 2.659215 3.059987 47 H 4.430742 8.591759 6.841203 3.889445 2.515438 48 H 3.071884 7.889219 5.747744 3.759624 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316820 0.000000 38 H 4.708851 2.456553 0.000000 39 H 6.282336 4.951178 4.297159 0.000000 40 H 4.743899 4.291756 4.950673 2.470787 0.000000 41 H 8.224237 8.819825 10.106308 7.360518 5.463513 42 H 11.090374 12.234969 13.914164 11.590733 9.508006 43 H 9.719719 11.143801 13.114514 11.545717 9.241668 44 H 6.058388 7.090531 9.037021 8.289244 6.108530 45 H 4.861838 5.513303 7.321356 6.658412 4.598346 46 H 5.801157 6.886478 8.469198 6.398266 4.060760 47 H 5.352471 6.962386 8.867736 7.551668 5.161182 48 H 6.692349 8.111169 9.929700 8.105082 5.719137 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474232 5.969113 4.509657 0.000000 45 H 4.571741 7.185844 6.067300 1.770541 0.000000 46 H 3.490895 6.389679 6.052999 4.763498 4.409056 47 H 4.893825 6.872718 5.986184 4.913116 4.827655 48 H 3.557322 5.134237 4.548568 4.419585 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301525 0.0724436 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4760365825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000056 0.000013 -0.000020 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3451. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3451. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2277 256. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 0.000000312 -0.000000020 2 9 0.000000326 0.000000772 0.000000449 3 9 -0.000000100 0.000000561 0.000000059 4 8 -0.000000015 -0.000000064 -0.000000161 5 7 0.000000376 0.000000093 0.000000566 6 7 0.000000524 -0.000000472 -0.000000005 7 7 0.000000538 -0.000000020 0.000000537 8 7 -0.000000014 -0.000000161 0.000000288 9 7 -0.000000581 -0.000001622 -0.000000907 10 6 0.000000523 -0.000000596 0.000000714 11 6 0.000000741 -0.000000271 0.000000535 12 6 0.000000276 0.000000104 0.000000467 13 6 0.000000290 0.000000485 0.000000302 14 6 -0.000000142 0.000000231 -0.000000006 15 6 -0.000000263 0.000000672 -0.000000196 16 6 -0.000000396 0.000000584 -0.000000026 17 6 -0.000000194 0.000000072 -0.000000047 18 6 -0.000000060 -0.000000152 -0.000000674 19 6 -0.000000142 -0.000001542 -0.000000491 20 6 -0.000000276 -0.000000518 -0.000000144 21 6 -0.000000275 -0.000000631 -0.000000438 22 6 -0.000000356 -0.000001018 -0.000000432 23 6 -0.000000509 -0.000001059 -0.000000573 24 6 -0.000000382 -0.000000802 -0.000000836 25 6 -0.000000259 -0.000000645 -0.000000503 26 6 0.000000056 0.000000514 0.000000186 27 6 0.000000070 0.000000459 -0.000000024 28 6 0.000000067 0.000000609 0.000000260 29 6 0.000000072 0.000000882 0.000000312 30 6 0.000000323 0.000000954 0.000000340 31 6 0.000000123 0.000000804 0.000000491 32 1 0.000000580 -0.000000670 0.000000402 33 1 0.000000624 0.000000239 0.000000614 34 1 -0.000000195 -0.000000010 -0.000000072 35 1 -0.000000003 0.000000680 0.000000125 36 1 -0.000000083 -0.000000147 -0.000000177 37 1 -0.000000134 -0.000000665 -0.000000260 38 1 -0.000000260 -0.000001207 -0.000000436 39 1 -0.000000422 -0.000000980 -0.000000675 40 1 -0.000000377 -0.000000430 -0.000000433 41 1 -0.000000087 0.000000250 -0.000000003 42 1 0.000000156 0.000001038 0.000000395 43 1 0.000000312 0.000001169 0.000000563 44 1 0.000000439 0.000000307 0.000000366 45 1 0.000000201 -0.000000003 0.000000263 46 1 -0.000000399 0.000000407 -0.000000320 47 1 -0.000000432 0.000000724 -0.000000249 48 1 -0.000000281 0.000000765 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001622 RMS 0.000000502 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 0.000000101 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 36 95 DE= 5.41D-11 DEPred=-3.56D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00255 0.00295 0.00367 0.00412 0.00631 Eigenvalues --- 0.00846 0.00983 0.01205 0.01491 0.01651 Eigenvalues --- 0.01813 0.01894 0.02020 0.02107 0.02125 Eigenvalues --- 0.02175 0.02188 0.02213 0.02216 0.02230 Eigenvalues --- 0.02236 0.02238 0.02260 0.02264 0.02273 Eigenvalues --- 0.02289 0.02298 0.02311 0.02340 0.02447 Eigenvalues --- 0.02529 0.02543 0.02795 0.03293 0.04422 Eigenvalues --- 0.04843 0.05004 0.05176 0.05402 0.05536 Eigenvalues --- 0.05611 0.05967 0.06692 0.06999 0.07265 Eigenvalues --- 0.07436 0.08492 0.08575 0.09593 0.12605 Eigenvalues --- 0.15158 0.15249 0.15657 0.15905 0.15958 Eigenvalues --- 0.15974 0.15998 0.16000 0.16004 0.16012 Eigenvalues --- 0.16025 0.16032 0.16251 0.17302 0.17507 Eigenvalues --- 0.18755 0.19203 0.20273 0.21596 0.22031 Eigenvalues --- 0.22280 0.22696 0.23044 0.23308 0.23542 Eigenvalues --- 0.23786 0.24139 0.24541 0.24806 0.24948 Eigenvalues --- 0.25002 0.25159 0.25754 0.25994 0.26750 Eigenvalues --- 0.27440 0.29137 0.29597 0.30361 0.30744 Eigenvalues --- 0.32932 0.33660 0.34120 0.34536 0.34693 Eigenvalues --- 0.34725 0.34933 0.34995 0.35184 0.35502 Eigenvalues --- 0.35536 0.35567 0.35596 0.35606 0.35656 Eigenvalues --- 0.35825 0.36004 0.36069 0.36330 0.36576 Eigenvalues --- 0.38678 0.40010 0.40455 0.42351 0.42708 Eigenvalues --- 0.43296 0.43650 0.45438 0.46073 0.46186 Eigenvalues --- 0.46857 0.47260 0.47522 0.47541 0.47941 Eigenvalues --- 0.48460 0.49028 0.49926 0.51245 0.51898 Eigenvalues --- 0.52464 0.53058 0.54003 0.55498 0.59893 Eigenvalues --- 0.63723 0.67157 1.30371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.50889716D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55187640D-03 Quartic linear search produced a step of -0.77960. Iteration 1 RMS(Cart)= 0.00004647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 -0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 0.00000 2.57680 R30 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R35 2.61456 0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 -0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 0.00000 0.00000 1.56223 A2 1.86451 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0.00001 -3.12027 D28 0.01279 -0.00000 -0.00000 0.00000 -0.00000 0.01279 D29 -3.14122 -0.00000 -0.00000 0.00000 0.00000 -3.14122 D30 0.91992 0.00000 -0.00000 0.00000 -0.00000 0.91992 D31 3.03582 0.00000 -0.00000 0.00000 -0.00000 3.03582 D32 -1.12894 -0.00000 -0.00000 0.00000 -0.00000 -1.12894 D33 3.04688 -0.00000 -0.00000 -0.00000 -0.00000 3.04688 D34 -1.12040 0.00000 -0.00000 -0.00000 -0.00000 -1.12041 D35 0.99802 -0.00000 -0.00001 -0.00000 -0.00001 0.99801 D36 -1.14583 -0.00000 -0.00000 -0.00000 -0.00001 -1.14583 D37 0.97007 0.00000 -0.00000 -0.00000 -0.00000 0.97007 D38 3.08849 -0.00000 -0.00001 -0.00000 -0.00001 3.08849 D39 -1.05190 0.00000 -0.00000 -0.00000 -0.00000 -1.05190 D40 1.07796 -0.00000 -0.00000 -0.00000 -0.00000 1.07796 D41 -3.13992 0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D42 3.12063 -0.00000 -0.00000 -0.00000 -0.00000 3.12062 D43 -1.03271 -0.00000 -0.00000 -0.00000 -0.00000 -1.03271 D44 1.03260 0.00000 -0.00000 -0.00000 -0.00000 1.03260 D45 1.01068 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00407 D101 -3.12619 -0.00000 -0.00000 0.00000 -0.00000 -3.12619 D102 0.01443 -0.00000 -0.00000 0.00000 -0.00000 0.01443 D103 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 -0.00000 0.00000 -0.01244 D106 3.12601 0.00000 0.00000 -0.00000 0.00000 3.12601 D107 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D109 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D110 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00006 D111 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 -0.00000 0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D115 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 -0.00000 0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D123 -0.00379 0.00000 0.00000 -0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.701394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977008 7.926768 6.671595 2 9 0 -1.995470 10.816289 2.821820 3 9 0 2.361795 9.384858 -0.060041 4 8 0 1.085298 8.420430 4.463550 5 7 0 1.126576 11.194105 5.091348 6 7 0 2.136245 10.915676 5.946904 7 7 0 2.712290 12.610444 4.572627 8 7 0 -0.491016 7.381809 6.489704 9 7 0 3.766938 4.254426 11.993171 10 6 0 3.059181 11.788199 5.596770 11 6 0 1.491606 12.203748 4.282799 12 6 0 -0.102518 10.427923 5.113351 13 6 0 -0.055456 9.191592 4.176690 14 6 0 -1.349966 8.337157 4.372009 15 6 0 -1.364796 7.114919 3.443272 16 6 0 -1.476353 7.878730 5.801878 17 6 0 -2.193029 7.230526 8.033385 18 6 0 -0.873614 7.014393 7.765431 19 6 0 2.984407 4.723166 11.280994 20 6 0 0.121737 6.432063 8.682923 21 6 0 -0.114299 6.373296 10.060595 22 6 0 0.817893 5.811722 10.914942 23 6 0 2.013770 5.303431 10.398943 24 6 0 2.264804 5.364287 9.025744 25 6 0 1.323490 5.925033 8.179357 26 6 0 0.066499 9.650687 2.727067 27 6 0 1.175797 9.299312 1.962191 28 6 0 1.278332 9.739996 0.654538 29 6 0 0.313171 10.529172 0.055923 30 6 0 -0.798738 10.887133 0.807619 31 6 0 -0.898469 10.445637 2.113516 32 1 0 4.014105 11.838656 6.100839 33 1 0 0.844434 12.606694 3.517263 34 1 0 0.922081 7.982228 5.321100 35 1 0 -2.207823 8.970833 4.138282 36 1 0 -2.743218 7.005223 8.934119 37 1 0 -1.027512 6.784406 10.475252 38 1 0 0.628445 5.772168 11.981182 39 1 0 3.192578 4.970486 8.627364 40 1 0 1.512913 5.967197 7.114064 41 1 0 1.952794 8.684025 2.394455 42 1 0 0.432525 10.852822 -0.970784 43 1 0 -1.588966 11.502888 0.395277 44 1 0 -0.928855 11.082225 4.836478 45 1 0 -0.243745 10.104450 6.143917 46 1 0 -0.480485 6.499492 3.616460 47 1 0 -2.253826 6.508269 3.627312 48 1 0 -1.373903 7.424021 2.396770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912588 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649892 4.233975 4.798170 0.000000 5 N 5.478328 3.878230 5.597852 2.844136 0.000000 6 N 5.966917 5.181418 6.203037 3.087245 1.352380 7 N 7.662284 5.333602 5.655869 4.496133 2.188510 8 N 2.551514 5.245228 7.419562 2.769260 4.370996 9 N 9.342702 12.664007 13.174812 9.013433 10.137348 10 C 7.245790 5.847602 6.185620 4.064759 2.084073 11 C 6.630793 4.027306 5.250107 3.809363 1.344015 12 C 4.116624 2.997534 5.824500 2.421399 1.448513 13 C 4.044725 2.870360 4.881633 1.406520 2.498771 14 C 2.846714 2.994304 5.875195 2.438406 3.848748 15 C 3.698702 3.805798 5.595829 2.957750 5.055971 16 C 1.735132 4.216573 7.166722 2.940513 4.274553 17 C 1.718676 6.329071 9.533683 4.990693 5.948556 18 C 2.540310 6.336582 8.793462 4.088605 5.349904 19 C 8.188291 11.553483 12.277544 7.984606 9.145289 20 C 3.985199 7.619484 9.496119 4.762895 6.048649 21 C 4.700394 8.699359 10.845636 6.079202 7.033732 22 C 6.072947 9.922668 11.644792 6.964002 7.935968 23 C 6.758912 10.192076 11.232521 6.768060 7.978579 24 C 6.291655 9.293167 9.936091 5.616482 7.124733 25 C 4.977407 7.977662 8.996452 4.482295 6.110458 26 C 5.272014 2.370511 3.620361 2.359418 3.015912 27 C 6.427142 3.618994 2.345918 2.652814 3.658455 28 C 7.589511 4.071031 1.345600 4.035726 4.671482 29 C 7.833575 3.614200 2.349418 4.946731 5.143857 30 C 6.920610 2.343969 3.605362 4.795836 4.706527 31 C 5.607237 1.357382 4.059424 3.682316 3.678110 32 H 8.031456 6.921863 6.834303 4.789875 3.126075 33 H 6.815785 3.428446 5.047744 4.298636 2.133718 34 H 4.126719 4.773930 5.744286 0.976756 3.226570 35 H 2.845942 2.276813 6.219224 3.354606 4.119404 36 H 2.454163 7.241792 10.612197 6.053621 6.876694 37 H 4.424176 8.704484 11.368472 6.578837 7.285051 38 H 6.770030 10.780631 12.690433 7.983533 8.781535 39 H 7.115366 9.736200 9.779973 5.803455 7.450182 40 H 4.918851 7.365175 7.991795 3.636817 5.617936 41 H 6.570412 4.507546 2.585150 2.259023 3.775760 42 H 8.865251 4.503370 2.589682 5.989543 6.111270 43 H 7.355777 2.554364 4.505760 5.762298 5.433470 44 H 4.185629 2.295046 6.138838 3.358725 2.074191 45 H 3.534328 3.822510 6.767255 2.725053 2.042799 46 H 4.195664 4.643422 5.469968 2.619015 5.176614 47 H 3.435519 4.390285 6.570791 3.937690 5.960502 48 H 4.593129 3.474838 4.882238 3.363343 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424560 0.000000 9 N 9.142688 11.224963 7.628817 0.000000 10 C 1.317460 1.358414 5.728656 9.908209 0.000000 11 C 2.200894 1.318890 5.661476 11.305693 2.087221 12 C 2.438190 3.602626 3.365129 10.020812 3.475684 13 C 3.302980 4.416529 2.969017 10.004183 4.296505 14 C 4.613320 5.899419 2.476918 10.046568 5.731519 15 C 5.742057 6.935334 3.180483 10.373904 6.785917 16 C 4.721751 6.437771 1.300355 8.885932 5.991417 17 C 6.056099 8.061173 2.302756 7.749728 7.368526 18 C 5.252266 7.373499 1.381613 6.857545 6.554326 19 C 8.216999 10.357866 6.488714 1.157267 9.068114 20 C 5.625551 7.859891 2.467325 5.383989 6.844056 21 C 6.528446 8.775500 3.729648 4.825812 7.701810 22 C 7.243604 9.488747 4.874541 3.504942 8.308105 23 C 7.164701 9.371570 5.086822 2.591442 8.136705 24 C 6.349308 8.516883 4.253991 3.506254 7.324995 25 C 5.527290 7.722175 2.875684 4.827685 6.637703 26 C 4.031302 4.377951 4.429003 11.343437 4.664793 27 C 4.406023 4.487625 5.191672 11.523257 4.790810 28 C 5.488841 5.064299 6.537644 12.839362 5.638458 29 C 6.178725 5.521601 7.207368 13.921165 6.310840 30 C 5.918378 5.428849 6.683418 13.782408 6.215418 31 C 4.911750 4.875571 5.357619 12.558053 5.440452 32 H 2.098082 2.150770 6.349080 9.607352 1.080977 33 H 3.229779 2.145388 6.157779 12.253261 3.146329 34 H 3.235883 5.018509 1.929503 8.155136 4.373625 35 H 5.091606 6.135383 3.316867 10.938077 6.148664 36 H 6.929953 8.955650 3.345055 7.701092 8.226943 37 H 6.898020 9.097792 4.065625 5.629532 8.095591 38 H 8.071038 10.295199 5.830992 3.486233 9.102848 39 H 6.606511 8.662593 4.894173 3.488737 7.462138 40 H 5.122328 7.213192 2.531143 5.640913 6.211054 41 H 4.199263 4.553902 4.943585 10.726035 4.595085 42 H 7.124677 6.246276 8.280081 14.923849 7.134915 43 H 6.711377 6.097354 7.438469 14.687990 6.981561 44 H 3.264295 3.957651 4.076510 10.949318 4.120785 45 H 2.522152 4.181757 2.755628 9.193592 3.747492 46 H 5.637458 6.960732 3.005683 9.656615 6.664929 47 H 6.639162 7.924170 3.473307 10.550687 7.744964 48 H 6.092311 6.952000 4.187288 11.338672 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387881 1.551793 0.000000 14 C 4.799272 2.544999 1.563319 0.000000 15 C 5.895763 3.918993 2.562195 1.535135 0.000000 16 C 5.460967 2.976555 2.526616 1.506870 2.481708 17 C 7.237152 4.808345 4.825877 3.916767 4.665669 18 C 6.682245 4.390935 4.276522 3.673136 4.351140 19 C 10.351923 8.950597 8.926295 8.920864 9.277173 20 C 7.385796 5.362745 5.287016 4.937538 5.489082 21 C 8.363972 6.396512 6.524307 6.143585 6.775154 22 C 9.235649 7.470939 7.588827 7.340805 7.892294 23 C 9.235488 7.660064 7.623380 7.539374 7.942138 24 C 8.358923 6.822862 6.598879 6.600135 6.884962 25 C 7.391461 5.631156 5.347265 5.240383 5.574335 26 C 3.312001 2.515356 1.525467 2.537236 2.998612 27 C 3.731046 3.582969 2.536059 3.621111 3.663303 28 C 4.390881 4.718156 3.805955 4.763978 4.653406 29 C 4.696742 5.075492 4.348072 5.118549 5.093803 30 C 4.365321 4.385764 3.844212 4.417137 4.636452 31 C 3.675486 3.103685 2.557340 3.122551 3.616544 32 H 3.130745 4.462273 5.222128 6.634954 7.636029 33 H 1.080389 2.862037 3.592710 4.875953 5.919946 34 H 4.384479 2.659772 1.930755 2.487760 3.083549 35 H 4.915119 2.739741 2.163999 1.091829 2.153636 36 H 8.160464 5.769440 5.885355 4.952580 5.662285 37 H 8.605911 6.548344 6.812585 6.305917 7.047818 38 H 10.068534 8.329314 8.548115 8.269994 8.869718 39 H 8.607475 7.279393 6.940890 7.076527 7.227936 40 H 6.849167 5.148840 4.635156 4.618621 4.803456 41 H 4.020818 3.828561 2.732591 3.865134 3.816872 42 H 5.526915 6.122378 5.430866 6.168572 6.056911 43 H 5.009386 5.062144 4.689651 5.088552 5.347410 44 H 2.724519 1.089772 2.184637 2.815752 4.227361 45 H 3.298826 1.089333 2.176866 2.736185 4.181810 46 H 6.072206 4.220914 2.782429 2.168840 1.091215 47 H 6.848095 4.711701 3.512104 2.171720 1.091911 48 H 5.883370 4.244958 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717858 3.027464 2.501068 3.716758 1.398980 22 C 5.973233 4.402502 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434175 2.792548 24 C 5.541840 4.933548 3.763098 2.452553 2.418762 25 C 4.160344 3.753868 2.487028 3.717967 1.398167 26 C 3.869714 6.254571 5.763590 10.293897 6.770142 27 C 4.878028 7.244878 6.564948 10.538135 7.382439 28 C 6.127618 8.532008 7.913569 11.874377 8.759857 29 C 6.575959 8.988993 8.555620 12.916943 9.552386 30 C 5.869606 8.217452 7.963345 12.727854 9.094797 31 C 4.530670 6.859859 6.611973 11.483294 7.765739 32 H 6.776099 7.968570 7.066412 8.861405 7.144854 33 H 5.741006 7.650145 7.229968 11.269650 8.082845 34 H 2.448335 4.198268 3.183705 7.098944 3.787534 35 H 2.120209 4.266229 4.331740 9.798993 5.703153 36 H 3.489827 1.079255 2.204843 6.597068 2.932504 37 H 4.820728 2.742292 2.723914 4.581859 2.158092 38 H 6.859415 5.066816 4.644552 2.672308 3.401577 39 H 6.183864 5.870720 4.631890 2.673248 3.401376 40 H 3.783055 4.021835 2.686337 4.590884 2.147741 41 H 4.900824 7.148289 6.294730 9.783824 6.925961 42 H 7.639240 10.054333 9.631250 13.935238 10.622324 43 H 6.509880 8.772608 8.658954 13.615403 9.865336 44 H 3.390299 5.162745 5.012891 9.863217 6.125593 45 H 2.567127 3.953383 3.546054 8.109794 4.479571 46 H 2.769496 4.793375 4.199242 8.596854 5.102575 47 H 2.685399 4.465291 4.391489 9.444815 5.586440 48 H 3.436862 5.699108 5.407458 10.257628 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034588 9.074335 9.030403 7.929635 6.722202 27 C 8.706898 9.614735 9.372729 8.158686 7.075361 28 C 10.087021 10.996328 10.732074 9.497213 8.436757 29 C 10.841932 11.850206 11.712321 10.532930 9.391966 30 C 10.317982 11.425029 11.449080 10.364589 9.136127 31 C 8.964091 10.093768 10.177019 9.143594 7.884630 32 H 7.911608 8.349569 8.073674 7.316597 6.821333 33 H 9.087882 10.044799 10.102599 9.209412 8.161446 34 H 5.111316 6.001085 5.843991 4.730847 3.544406 35 H 6.797339 8.065857 8.394495 7.543132 6.170685 36 H 2.929078 4.246130 5.260298 5.270802 4.274880 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269343 9.062937 8.689302 7.422400 6.439965 42 H 11.918745 12.916334 12.750168 11.550405 10.430820 43 H 11.041092 12.200233 12.307977 11.270268 10.009334 44 H 7.080177 8.232682 8.543683 7.774588 6.545573 45 H 5.410973 6.505173 6.800839 6.088259 4.905790 46 H 6.455765 7.444908 7.324886 6.171358 4.940077 47 H 6.781071 7.939155 8.094381 7.132306 5.818803 48 H 7.837400 8.942189 8.944720 7.837474 6.554480 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634992 5.624293 6.446008 7.207820 7.217135 33 H 3.157146 3.669718 4.074484 4.071758 3.605423 34 H 3.200747 3.616815 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988122 5.044749 4.092804 36 H 7.308932 8.320415 9.602255 10.029062 9.213589 37 H 8.333475 9.146121 10.511843 11.152718 10.504658 38 H 10.049744 10.635814 12.019105 12.842908 12.371267 39 H 8.154150 8.199431 9.485700 10.614121 10.587055 40 H 5.908127 6.144790 7.484285 8.489308 8.325909 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983700 4.915472 4.970131 4.035678 45 H 3.460783 4.488896 5.708136 6.128149 5.421871 46 H 3.319675 3.649502 4.729406 5.435589 5.219412 47 H 4.008634 4.724920 5.635387 5.959191 5.407624 48 H 2.672433 3.194769 3.928545 4.238838 3.853487 31 32 33 34 35 31 C 0.000000 32 H 6.478629 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435243 5.004062 4.964427 0.000000 35 H 2.826505 7.126600 4.787632 3.488939 0.000000 36 H 7.858763 8.777868 8.578464 5.238593 5.210596 37 H 9.129068 8.372505 9.263737 5.639235 6.806671 38 H 11.024682 9.101836 10.880961 7.023338 8.932354 39 H 9.441618 7.364102 9.483595 5.015688 8.082014 40 H 7.132788 6.461936 7.580683 2.761187 5.632138 41 H 3.363317 5.285639 4.228059 3.181217 4.520390 42 H 3.383823 7.987956 4.836146 6.933093 6.051106 43 H 2.132349 8.003785 4.109333 6.554703 4.561182 44 H 2.796549 5.157872 2.684937 3.642911 2.565388 45 H 4.097463 4.597675 3.787435 2.557343 3.027418 46 H 4.243302 7.408114 6.250053 2.659229 3.059987 47 H 4.430738 8.591759 6.841207 3.889455 2.515438 48 H 3.071878 7.889219 5.747750 3.759634 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316786 0.000000 38 H 4.708836 2.456552 0.000000 39 H 6.282351 4.951177 4.297158 0.000000 40 H 4.743917 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819867 10.106342 7.360475 5.463457 42 H 11.090377 12.235009 13.914196 11.590695 9.507962 43 H 9.719727 11.143841 13.114544 11.545678 9.241625 44 H 6.058425 7.090610 9.037073 8.289172 6.108448 45 H 4.861872 5.513388 7.321411 6.658334 4.598249 46 H 5.801140 6.886468 8.469198 6.398313 4.060814 47 H 5.352445 6.962354 8.867721 7.551729 5.161252 48 H 6.692335 8.111163 9.929702 8.105115 5.719170 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969110 4.509653 0.000000 45 H 4.571745 7.185845 6.067298 1.770541 0.000000 46 H 3.490892 6.389669 6.052992 4.763499 4.409060 47 H 4.893823 6.872708 5.986176 4.913115 4.827654 48 H 3.557321 5.134227 4.548558 4.419582 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724438 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4757912527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-66937.chk" B after Tr= 0.000021 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000024 -0.000017 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1397 613. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000000365 0.000000015 2 9 0.000000324 0.000000815 0.000000454 3 9 -0.000000064 0.000000558 0.000000061 4 8 -0.000000053 0.000000008 -0.000000090 5 7 0.000000487 -0.000000063 0.000000490 6 7 0.000000322 -0.000000317 0.000000250 7 7 0.000000690 -0.000000156 0.000000562 8 7 -0.000000108 0.000000000 0.000000063 9 7 -0.000000602 -0.000001600 -0.000000935 10 6 0.000000534 -0.000000544 0.000000510 11 6 0.000000577 -0.000000166 0.000000566 12 6 0.000000324 0.000000188 0.000000401 13 6 0.000000126 0.000000300 0.000000209 14 6 -0.000000089 0.000000423 0.000000002 15 6 -0.000000289 0.000000677 -0.000000158 16 6 -0.000000137 0.000000307 0.000000001 17 6 -0.000000204 -0.000000071 -0.000000114 18 6 -0.000000073 -0.000000131 -0.000000480 19 6 -0.000000075 -0.000001611 -0.000000401 20 6 -0.000000254 -0.000000531 -0.000000223 21 6 -0.000000230 -0.000000618 -0.000000414 22 6 -0.000000481 -0.000000992 -0.000000414 23 6 -0.000000480 -0.000001049 -0.000000652 24 6 -0.000000349 -0.000000806 -0.000000843 25 6 -0.000000351 -0.000000640 -0.000000504 26 6 0.000000074 0.000000523 0.000000185 27 6 0.000000053 0.000000455 0.000000057 28 6 0.000000043 0.000000642 0.000000181 29 6 0.000000110 0.000000882 0.000000324 30 6 0.000000265 0.000000956 0.000000425 31 6 0.000000165 0.000000785 0.000000375 32 1 0.000000581 -0.000000698 0.000000423 33 1 0.000000617 0.000000238 0.000000616 34 1 -0.000000157 -0.000000055 -0.000000092 35 1 0.000000017 0.000000645 0.000000130 36 1 -0.000000124 -0.000000117 -0.000000164 37 1 -0.000000120 -0.000000671 -0.000000252 38 1 -0.000000250 -0.000001207 -0.000000427 39 1 -0.000000418 -0.000000972 -0.000000672 40 1 -0.000000344 -0.000000416 -0.000000427 41 1 -0.000000084 0.000000245 -0.000000018 42 1 0.000000157 0.000001036 0.000000382 43 1 0.000000318 0.000001156 0.000000562 44 1 0.000000395 0.000000297 0.000000462 45 1 0.000000277 -0.000000002 0.000000255 46 1 -0.000000376 0.000000418 -0.000000305 47 1 -0.000000404 0.000000731 -0.000000246 48 1 -0.000000282 0.000000782 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001611 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000110 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 36 96 DE= -2.41D-11 DEPred=-6.70D-11 R= 3.60D-01 Trust test= 3.60D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00296 0.00394 0.00472 0.00708 Eigenvalues --- 0.00861 0.00994 0.01251 0.01551 0.01659 Eigenvalues --- 0.01813 0.01899 0.02032 0.02105 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02217 0.02230 Eigenvalues --- 0.02236 0.02239 0.02260 0.02264 0.02273 Eigenvalues --- 0.02292 0.02299 0.02325 0.02349 0.02452 Eigenvalues --- 0.02531 0.02636 0.02788 0.03299 0.04427 Eigenvalues --- 0.04847 0.05090 0.05202 0.05416 0.05541 Eigenvalues --- 0.05611 0.05981 0.06691 0.06980 0.07351 Eigenvalues --- 0.07844 0.08501 0.08611 0.09610 0.12635 Eigenvalues --- 0.15204 0.15248 0.15712 0.15911 0.15964 Eigenvalues --- 0.15978 0.15998 0.16000 0.16004 0.16012 Eigenvalues --- 0.16027 0.16034 0.16256 0.17307 0.17568 Eigenvalues --- 0.18992 0.19207 0.20563 0.21702 0.22034 Eigenvalues --- 0.22266 0.22775 0.23052 0.23339 0.23594 Eigenvalues --- 0.23779 0.24153 0.24547 0.24820 0.24948 Eigenvalues --- 0.25003 0.25161 0.25759 0.26008 0.26778 Eigenvalues --- 0.27540 0.29186 0.29588 0.30365 0.30763 Eigenvalues --- 0.32944 0.33690 0.34193 0.34538 0.34695 Eigenvalues --- 0.34723 0.34935 0.35020 0.35185 0.35503 Eigenvalues --- 0.35537 0.35566 0.35597 0.35606 0.35664 Eigenvalues --- 0.35828 0.36004 0.36070 0.36354 0.36589 Eigenvalues --- 0.38666 0.40050 0.40511 0.42368 0.42713 Eigenvalues --- 0.43348 0.43720 0.45351 0.46089 0.46233 Eigenvalues --- 0.46850 0.47276 0.47524 0.47585 0.47956 Eigenvalues --- 0.48477 0.49089 0.49985 0.51328 0.51896 Eigenvalues --- 0.52468 0.53060 0.54006 0.55560 0.59902 Eigenvalues --- 0.63923 0.67235 1.30472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.59954831D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47687304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54281 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89689 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 -0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 -0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11359 -0.00000 0.00000 -0.00001 -0.00001 3.11358 D3 0.00691 0.00000 0.00000 0.00000 0.00000 0.00691 D4 -3.11407 0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25993 0.00000 0.00000 -0.00001 -0.00001 1.25993 D6 -0.84858 -0.00000 0.00000 -0.00001 -0.00001 -0.84859 D7 -2.94678 0.00000 0.00000 -0.00001 -0.00001 -2.94678 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 -0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D11 -3.13520 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-0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.638486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977022 7.926734 6.671588 2 9 0 -1.995465 10.816308 2.821826 3 9 0 2.361769 9.384825 -0.060055 4 8 0 1.085291 8.420430 4.463549 5 7 0 1.126597 11.194100 5.091346 6 7 0 2.136257 10.915668 5.946912 7 7 0 2.712335 12.610409 4.572616 8 7 0 -0.491016 7.381831 6.489713 9 7 0 3.766947 4.254455 11.993180 10 6 0 3.059208 11.788173 5.596773 11 6 0 1.491647 12.203726 4.282786 12 6 0 -0.102506 10.427934 5.113349 13 6 0 -0.055457 9.191600 4.176692 14 6 0 -1.349973 8.337175 4.372017 15 6 0 -1.364819 7.114939 3.443276 16 6 0 -1.476357 7.878740 5.801885 17 6 0 -2.193040 7.230489 8.033375 18 6 0 -0.873618 7.014388 7.765430 19 6 0 2.984415 4.723189 11.281001 20 6 0 0.121736 6.432066 8.682925 21 6 0 -0.114334 6.373231 10.060588 22 6 0 0.817861 5.811663 10.914937 23 6 0 2.013774 5.303449 10.398949 24 6 0 2.264842 5.364372 9.025759 25 6 0 1.323525 5.925110 8.179370 26 6 0 0.066494 9.650689 2.727066 27 6 0 1.175785 9.299300 1.962185 28 6 0 1.278314 9.739976 0.654530 29 6 0 0.313156 10.529157 0.055917 30 6 0 -0.798745 10.887132 0.807617 31 6 0 -0.898471 10.445644 2.113518 32 1 0 4.014129 11.838624 6.100848 33 1 0 0.844487 12.606671 3.517240 34 1 0 0.922077 7.982239 5.321105 35 1 0 -2.207826 8.970858 4.138298 36 1 0 -2.743234 7.005162 8.934100 37 1 0 -1.027577 6.784280 10.475238 38 1 0 0.628385 5.772054 11.981170 39 1 0 3.192646 4.970631 8.627387 40 1 0 1.512974 5.967326 7.114084 41 1 0 1.952779 8.684010 2.394449 42 1 0 0.432507 10.852800 -0.970794 43 1 0 -1.588970 11.502891 0.395277 44 1 0 -0.928834 11.082245 4.836472 45 1 0 -0.243740 10.104466 6.143916 46 1 0 -0.480511 6.499506 3.616455 47 1 0 -2.253852 6.508295 3.627321 48 1 0 -1.373932 7.424044 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912612 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649899 4.233975 4.798171 0.000000 5 N 5.478370 3.878237 5.597862 2.844131 0.000000 6 N 5.966950 5.181425 6.203063 3.087249 1.352380 7 N 7.662328 5.333614 5.655876 4.496119 2.188510 8 N 2.551514 5.245226 7.419557 2.769255 4.370983 9 N 9.342703 12.664006 13.174812 9.013433 10.137329 10 C 7.245827 5.847612 6.185645 4.064755 2.084073 11 C 6.630840 4.027317 5.250103 3.809348 1.344015 12 C 4.116667 2.997534 5.824504 2.421400 1.448513 13 C 4.044741 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994303 5.875190 2.438406 3.848747 15 C 3.698676 3.805791 5.595817 2.957753 5.055971 16 C 1.735131 4.216578 7.166717 2.940512 4.274558 17 C 1.718676 6.329090 9.533680 4.990699 5.948592 18 C 2.540310 6.336589 8.793459 4.088607 5.349914 19 C 8.188292 11.553482 12.277544 7.984605 9.145272 20 C 3.985199 7.619488 9.496117 4.762895 6.048649 21 C 4.700391 8.699383 10.845653 6.079225 7.033780 22 C 6.072946 9.922687 11.644809 6.964021 7.936004 23 C 6.758912 10.192076 11.232520 6.768060 7.978566 24 C 6.291658 9.293148 9.936068 5.616457 7.124671 25 C 4.977410 7.977643 8.996427 4.482266 6.110395 26 C 5.272026 2.370511 3.620361 2.359418 3.015916 27 C 6.427146 3.618994 2.345918 2.652814 3.658460 28 C 7.589514 4.071031 1.345600 4.035726 4.671491 29 C 7.833580 3.614200 2.349417 4.946731 5.143868 30 C 6.920621 2.343969 3.605361 4.795836 4.706538 31 C 5.607252 1.357382 4.059424 3.682316 3.678117 32 H 8.031489 6.921873 6.834336 4.789874 3.126075 33 H 6.815838 3.428458 5.047720 4.298616 2.133718 34 H 4.126724 4.773928 5.744288 0.976756 3.226557 35 H 2.845947 2.276814 6.219223 3.354606 4.119403 36 H 2.454162 7.241815 10.612195 6.053629 6.876740 37 H 4.424172 8.704526 11.368505 6.578876 7.285141 38 H 6.770027 10.780662 12.690462 7.983564 8.781599 39 H 7.115370 9.736168 9.779934 5.803413 7.450081 40 H 4.918856 7.365138 7.991747 3.636753 5.617822 41 H 6.570412 4.507546 2.585150 2.259023 3.775762 42 H 8.865254 4.503370 2.589682 5.989543 6.111283 43 H 7.355791 2.554364 4.505760 5.762298 5.433481 44 H 4.185686 2.295043 6.138834 3.358725 2.074192 45 H 3.534372 3.822505 6.767261 2.725057 2.042799 46 H 4.195638 4.643415 5.469950 2.619018 5.176612 47 H 3.435477 4.390280 6.570778 3.937692 5.960501 48 H 4.593105 3.474828 4.882227 3.363350 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436800 6.424542 0.000000 9 N 9.142661 11.224925 7.628819 0.000000 10 C 1.317460 1.358414 5.728637 9.908170 0.000000 11 C 2.200894 1.318890 5.661462 11.305666 2.087221 12 C 2.438190 3.602626 3.365124 10.020807 3.475684 13 C 3.302983 4.416524 2.969013 10.004182 4.296505 14 C 4.613320 5.899416 2.476919 10.046572 5.731517 15 C 5.742061 6.935328 3.180494 10.373922 6.785917 16 C 4.721752 6.437773 1.300355 8.885934 5.991417 17 C 6.056128 8.061209 2.302755 7.749728 7.368557 18 C 5.252270 7.373505 1.381613 6.857546 6.554328 19 C 8.216974 10.357832 6.488716 1.157267 9.068078 20 C 5.625544 7.859883 2.467326 5.383989 6.844046 21 C 6.528493 8.775550 3.729653 4.825812 7.701858 22 C 7.243638 9.488783 4.874545 3.504942 8.308139 23 C 7.164680 9.371543 5.086823 2.591442 8.136675 24 C 6.349229 8.516794 4.253989 3.506255 7.324901 25 C 5.527211 7.722091 2.875680 4.827685 6.637613 26 C 4.031314 4.377952 4.429001 11.343436 4.664803 27 C 4.406041 4.487624 5.191669 11.523256 4.790824 28 C 5.488864 5.064306 6.537641 12.839362 5.638480 29 C 6.178747 5.521616 7.207364 13.921164 6.310864 30 C 5.918395 5.428865 6.683416 13.782407 6.215439 31 C 4.911762 4.875581 5.357616 12.558052 5.440466 32 H 2.098082 2.150770 6.349059 9.607304 1.080977 33 H 3.229779 2.145388 6.157768 12.253238 3.146329 34 H 3.235872 5.018487 1.929499 8.155136 4.373609 35 H 5.091603 6.135385 3.316866 10.938078 6.148663 36 H 6.929991 8.955700 3.345055 7.701092 8.226984 37 H 6.898111 9.097893 4.065633 5.629531 8.095689 38 H 8.071103 10.295271 5.830998 3.486233 9.102918 39 H 6.606388 8.662451 4.894169 3.488738 7.461991 40 H 5.122193 7.213049 2.531134 5.640912 6.210905 41 H 4.199281 4.553893 4.943581 10.726034 4.595095 42 H 7.124702 6.246294 8.280077 14.923848 7.134943 43 H 6.711393 6.097375 7.438467 14.687989 6.981583 44 H 3.264293 3.957653 4.076512 10.949317 4.120785 45 H 2.522150 4.181759 2.755624 9.193592 3.747492 46 H 5.637463 6.960722 3.005698 9.656639 6.664928 47 H 6.639163 7.924165 3.473319 10.550707 7.744963 48 H 6.092318 6.951996 4.187299 11.338692 6.995594 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387875 1.551793 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895755 3.918994 2.562196 1.535135 0.000000 16 C 5.460972 2.976565 2.526620 1.506870 2.481706 17 C 7.237191 4.808382 4.825890 3.916766 4.665652 18 C 6.682255 4.390951 4.276527 3.673137 4.351139 19 C 10.351899 8.950594 8.926294 8.920868 9.277189 20 C 7.385794 5.362753 5.287018 4.937540 5.489088 21 C 8.364021 6.396556 6.524332 6.143592 6.775151 22 C 9.235686 7.470974 7.588847 7.340812 7.892296 23 C 9.235470 7.660063 7.623380 7.539377 7.942152 24 C 8.358851 6.822825 6.598857 6.600134 6.884987 25 C 7.391391 5.631117 5.347240 5.240381 5.574359 26 C 3.311997 2.515356 1.525467 2.537235 2.998607 27 C 3.731038 3.582971 2.536060 3.621108 3.663295 28 C 4.390879 4.718159 3.805955 4.763975 4.653394 29 C 4.696748 5.075495 4.348072 5.118545 5.093789 30 C 4.365330 4.385766 3.844213 4.417134 4.636440 31 C 3.675492 3.103685 2.557340 3.122549 3.616536 32 H 3.130745 4.462273 5.222130 6.634952 7.636031 33 H 1.080389 2.862037 3.592699 4.875950 5.919934 34 H 4.384458 2.659766 1.930753 2.487762 3.083560 35 H 4.915121 2.739739 2.163999 1.091829 2.153637 36 H 8.160516 5.769484 5.885370 4.952579 5.662263 37 H 8.606007 6.548421 6.812627 6.305929 7.047806 38 H 10.068602 8.329369 8.548146 8.270004 8.869715 39 H 8.607359 7.279330 6.940852 7.076523 7.227970 40 H 6.849044 5.148761 4.635105 4.618613 4.803493 41 H 4.020804 3.828562 2.732591 3.865131 3.816867 42 H 5.526923 6.122381 5.430866 6.168567 6.056896 43 H 5.009400 5.062145 4.689651 5.088549 5.347398 44 H 2.724522 1.089771 2.184636 2.815757 4.227362 45 H 3.298828 1.089333 2.176866 2.736183 4.181811 46 H 6.072194 4.220916 2.782428 2.168840 1.091215 47 H 6.848090 4.711702 3.512104 2.171721 1.091911 48 H 5.883362 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598217 2.533295 1.473644 4.226723 0.000000 21 C 4.717862 3.027459 2.501069 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933552 3.763099 2.452553 2.418762 25 C 4.160342 3.753873 2.487029 3.717968 1.398167 26 C 3.869716 6.254580 5.763593 10.293897 6.770143 27 C 4.878026 7.244881 6.564947 10.538134 7.382439 28 C 6.127616 8.532009 7.913568 11.874377 8.759856 29 C 6.575957 8.988997 8.555620 12.916943 9.552386 30 C 5.869607 8.217461 7.963348 12.727854 9.094799 31 C 4.530673 6.859871 6.611978 11.483294 7.765741 32 H 6.776097 7.968596 7.066411 8.861361 7.144838 33 H 5.741014 7.650188 7.229982 11.269630 8.082847 34 H 2.448335 4.198272 3.183706 7.098944 3.787535 35 H 2.120210 4.266231 4.331741 9.798993 5.703154 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820735 2.742281 2.723915 4.581858 2.158092 38 H 6.859419 5.066810 4.644553 2.672308 3.401577 39 H 6.183862 5.870726 4.631891 2.673248 3.401376 40 H 3.783051 4.021843 2.686339 4.590883 2.147741 41 H 4.900821 7.148288 6.294728 9.783823 6.925959 42 H 7.639238 10.054336 9.631250 13.935237 10.622323 43 H 6.509881 8.772620 8.658958 13.615403 9.865338 44 H 3.390316 5.162793 5.012914 9.863218 6.125607 45 H 2.567136 3.953426 3.546074 8.109794 4.479583 46 H 2.769494 4.793357 4.199242 8.596876 5.102585 47 H 2.685395 4.465262 4.391483 9.444833 5.586444 48 H 3.436861 5.699093 5.407457 10.257645 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034611 9.074354 9.030403 7.929614 6.722178 27 C 8.706918 9.614754 9.372729 8.158663 7.075336 28 C 10.087040 10.996346 10.732073 9.497190 8.436733 29 C 10.841952 11.850224 11.712321 10.532908 9.391943 30 C 10.318003 11.425047 11.449080 10.364569 9.136106 31 C 8.964114 10.093787 10.177019 9.143574 7.884609 32 H 7.911654 8.349601 8.073637 7.316491 6.821235 33 H 9.087932 10.044837 10.102584 9.209347 8.161384 34 H 5.111336 6.001101 5.843990 4.730825 3.544379 35 H 6.797345 8.065862 8.394496 7.543128 6.170680 36 H 2.929066 4.246122 5.260299 5.270808 4.274887 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269362 9.062954 8.689301 7.422375 6.439938 42 H 11.918765 12.916352 12.750167 11.550383 10.430797 43 H 11.041114 12.200252 12.307977 11.270248 10.009314 44 H 7.080227 8.232722 8.543687 7.774558 6.545543 45 H 5.411024 6.505213 6.800842 6.088226 4.905753 46 H 6.455764 7.444913 7.324905 6.171391 4.940108 47 H 6.781055 7.939147 8.094395 7.132341 5.818839 48 H 7.837400 8.942193 8.944735 7.837497 6.554501 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635005 5.624313 6.446037 7.207850 7.217159 33 H 3.157130 3.669694 4.074463 4.071748 3.605423 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761572 4.036355 4.988122 5.044748 4.092805 36 H 7.308943 8.320419 9.602257 10.029068 9.213601 37 H 8.333514 9.146158 10.511879 11.152755 10.504697 38 H 10.049774 10.635844 12.019134 12.842939 12.371298 39 H 8.154112 8.199391 9.485661 10.614084 10.587019 40 H 5.908079 6.144739 7.484237 8.489264 8.325867 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375856 2.163656 1.083347 44 H 2.736718 3.983697 4.915469 4.970127 4.035674 45 H 3.460783 4.488899 5.708140 6.128151 5.421871 46 H 3.319666 3.649490 4.729389 5.435571 5.219397 47 H 4.008629 4.724913 5.635375 5.959177 5.407613 48 H 2.672428 3.194763 3.928533 4.238822 3.853471 31 32 33 34 35 31 C 0.000000 32 H 6.478644 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004047 4.964405 0.000000 35 H 2.826506 7.126599 4.787636 3.488939 0.000000 36 H 7.858779 8.777905 8.578520 5.238599 5.210599 37 H 9.129108 8.372603 9.263833 5.639268 6.806683 38 H 11.024713 9.101907 10.881029 7.023364 8.932362 39 H 9.441583 7.363936 9.483488 5.015652 8.082007 40 H 7.132746 6.461777 7.580572 2.761125 5.632128 41 H 3.363317 5.285655 4.228030 3.181218 4.520390 42 H 3.383823 7.987990 4.836138 6.933093 6.051105 43 H 2.132349 8.003810 4.109342 6.554703 4.561182 44 H 2.796545 5.157872 2.684942 3.642908 2.565389 45 H 4.097461 4.597674 3.787439 2.557341 3.027409 46 H 4.243291 7.408116 6.250034 2.659245 3.059987 47 H 4.430730 8.591759 6.841199 3.889465 2.515439 48 H 3.071867 7.889226 5.747734 3.759647 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316760 0.000000 38 H 4.708822 2.456551 0.000000 39 H 6.282361 4.951177 4.297158 0.000000 40 H 4.743930 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819901 10.106371 7.360433 5.463402 42 H 11.090381 12.235046 13.914227 11.590657 9.507919 43 H 9.719742 11.143880 13.114575 11.545644 9.241586 44 H 6.058482 7.090693 9.037133 8.289116 6.108383 45 H 4.861922 5.513473 7.321470 6.658275 4.598174 46 H 5.801116 6.886457 8.469197 6.398357 4.060863 47 H 5.352408 6.962319 8.867702 7.551782 5.161313 48 H 6.692314 8.111155 9.929702 8.105146 5.719202 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474227 5.969106 4.509649 0.000000 45 H 4.571750 7.185848 6.067297 1.770541 0.000000 46 H 3.490882 6.389650 6.052977 4.763500 4.409066 47 H 4.893818 6.872693 5.986165 4.913119 4.827654 48 H 3.557320 5.134209 4.548541 4.419578 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301518 0.0724439 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753547574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000022 -0.000016 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3624 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1363 732. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000000436 0.000000068 2 9 0.000000326 0.000000821 0.000000453 3 9 0.000000068 0.000000549 0.000000018 4 8 -0.000000003 0.000000080 0.000000003 5 7 0.000000418 0.000000007 0.000000503 6 7 0.000000409 -0.000000359 0.000000386 7 7 0.000000716 -0.000000041 0.000000868 8 7 -0.000000257 -0.000000009 -0.000000319 9 7 -0.000000452 -0.000001672 -0.000000803 10 6 0.000000546 -0.000000586 0.000000261 11 6 0.000000567 -0.000000213 0.000000384 12 6 0.000000274 0.000000089 0.000000278 13 6 -0.000000054 0.000000229 0.000000000 14 6 -0.000000138 0.000000485 0.000000032 15 6 -0.000000273 0.000000668 -0.000000156 16 6 0.000000126 0.000000198 -0.000000067 17 6 -0.000000116 -0.000000082 -0.000000224 18 6 -0.000000166 -0.000000156 0.000000004 19 6 -0.000000479 -0.000001391 -0.000000752 20 6 -0.000000230 -0.000000507 -0.000000406 21 6 -0.000000169 -0.000000647 -0.000000356 22 6 -0.000000254 -0.000001008 -0.000000432 23 6 -0.000000372 -0.000001088 -0.000000625 24 6 -0.000000356 -0.000000946 -0.000000558 25 6 -0.000000411 -0.000000634 -0.000000451 26 6 0.000000038 0.000000546 0.000000225 27 6 0.000000023 0.000000463 0.000000117 28 6 -0.000000071 0.000000685 0.000000255 29 6 0.000000161 0.000000903 0.000000310 30 6 0.000000217 0.000000970 0.000000446 31 6 0.000000249 0.000000742 0.000000386 32 1 0.000000562 -0.000000724 0.000000429 33 1 0.000000562 0.000000258 0.000000658 34 1 -0.000000070 -0.000000166 -0.000000090 35 1 0.000000043 0.000000596 0.000000181 36 1 -0.000000159 -0.000000040 -0.000000136 37 1 -0.000000112 -0.000000602 -0.000000227 38 1 -0.000000230 -0.000001107 -0.000000478 39 1 -0.000000509 -0.000001008 -0.000000693 40 1 -0.000000356 -0.000000472 -0.000000472 41 1 -0.000000075 0.000000228 -0.000000062 42 1 0.000000158 0.000001056 0.000000374 43 1 0.000000326 0.000001150 0.000000553 44 1 0.000000362 0.000000311 0.000000498 45 1 0.000000317 0.000000020 0.000000286 46 1 -0.000000392 0.000000429 -0.000000301 47 1 -0.000000387 0.000000741 -0.000000248 48 1 -0.000000292 0.000000801 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000047 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 36 97 DE= 1.36D-12 DEPred=-5.64D-11 R=-2.42D-02 Trust test=-2.42D-02 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00297 0.00353 0.00404 0.00669 Eigenvalues --- 0.00861 0.00988 0.01244 0.01519 0.01658 Eigenvalues --- 0.01814 0.01896 0.02032 0.02106 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02217 0.02230 Eigenvalues --- 0.02237 0.02238 0.02260 0.02264 0.02273 Eigenvalues --- 0.02292 0.02299 0.02320 0.02345 0.02451 Eigenvalues --- 0.02533 0.02602 0.02815 0.03299 0.04432 Eigenvalues --- 0.04839 0.04968 0.05177 0.05399 0.05540 Eigenvalues --- 0.05611 0.05979 0.06691 0.06962 0.07308 Eigenvalues --- 0.07360 0.08493 0.08558 0.09595 0.12602 Eigenvalues --- 0.15209 0.15289 0.15744 0.15913 0.15964 Eigenvalues --- 0.15975 0.15997 0.16000 0.16004 0.16013 Eigenvalues --- 0.16028 0.16034 0.16260 0.17326 0.17665 Eigenvalues --- 0.19028 0.19238 0.20609 0.21842 0.22033 Eigenvalues --- 0.22221 0.22784 0.23063 0.23310 0.23546 Eigenvalues --- 0.23775 0.24167 0.24540 0.24815 0.24950 Eigenvalues --- 0.25003 0.25161 0.25762 0.26001 0.26810 Eigenvalues --- 0.27426 0.29142 0.29580 0.30355 0.30712 Eigenvalues --- 0.32945 0.33697 0.34142 0.34532 0.34689 Eigenvalues --- 0.34722 0.34928 0.35013 0.35174 0.35500 Eigenvalues --- 0.35536 0.35567 0.35599 0.35606 0.35665 Eigenvalues --- 0.35824 0.36004 0.36070 0.36338 0.36585 Eigenvalues --- 0.38553 0.40036 0.40481 0.42364 0.42699 Eigenvalues --- 0.43311 0.43679 0.45399 0.46087 0.46161 Eigenvalues --- 0.46842 0.47283 0.47514 0.47590 0.47920 Eigenvalues --- 0.48454 0.48996 0.49909 0.51280 0.51918 Eigenvalues --- 0.52500 0.53053 0.54010 0.55553 0.59869 Eigenvalues --- 0.63883 0.67217 1.30455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.21575933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56006711D-03 Quartic linear search produced a step of -0.60869. Iteration 1 RMS(Cart)= 0.00003874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54281 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 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0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 -0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63143 0.00000 -0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 -0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 -0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.56223 0.00000 -0.00000 -0.00000 -0.00000 1.56223 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.108583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977004 7.926780 6.671603 2 9 0 -1.995467 10.816293 2.821819 3 9 0 2.361787 9.384836 -0.060046 4 8 0 1.085302 8.420443 4.463558 5 7 0 1.126578 11.194123 5.091338 6 7 0 2.136251 10.915701 5.946892 7 7 0 2.712288 12.610462 4.572603 8 7 0 -0.491011 7.381821 6.489714 9 7 0 3.766924 4.254388 11.993168 10 6 0 3.059184 11.788224 5.596750 11 6 0 1.491604 12.203761 4.282781 12 6 0 -0.102513 10.427939 5.113349 13 6 0 -0.055451 9.191603 4.176695 14 6 0 -1.349960 8.337168 4.372017 15 6 0 -1.364785 7.114924 3.443287 16 6 0 -1.476347 7.878745 5.801888 17 6 0 -2.193028 7.230528 8.033389 18 6 0 -0.873612 7.014397 7.765437 19 6 0 2.984397 4.723136 11.280993 20 6 0 0.121736 6.432060 8.682928 21 6 0 -0.114312 6.373265 10.060596 22 6 0 0.817876 5.811682 10.914942 23 6 0 2.013762 5.303411 10.398945 24 6 0 2.264809 5.364295 9.025749 25 6 0 1.323498 5.925049 8.179363 26 6 0 0.066502 9.650690 2.727068 27 6 0 1.175797 9.299308 1.962191 28 6 0 1.278327 9.739981 0.654535 29 6 0 0.313164 10.529152 0.055916 30 6 0 -0.798742 10.887120 0.807613 31 6 0 -0.898469 10.445635 2.113515 32 1 0 4.014109 11.838687 6.100816 33 1 0 0.844429 12.606701 3.517245 34 1 0 0.922084 7.982243 5.321109 35 1 0 -2.207818 8.970839 4.138286 36 1 0 -2.743219 7.005220 8.934120 37 1 0 -1.027533 6.784358 10.475253 38 1 0 0.628417 5.772104 11.981179 39 1 0 3.192591 4.970511 8.627370 40 1 0 1.512931 5.967235 7.114073 41 1 0 1.952794 8.684024 2.394458 42 1 0 0.432514 10.852792 -0.970795 43 1 0 -1.588971 11.502871 0.395269 44 1 0 -0.928853 11.082237 4.836475 45 1 0 -0.243737 10.104472 6.143917 46 1 0 -0.480474 6.499499 3.616481 47 1 0 -2.253816 6.508274 3.627328 48 1 0 -1.373890 7.424019 2.396783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912590 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649892 4.233975 4.798172 0.000000 5 N 5.478335 3.878226 5.597858 2.844137 0.000000 6 N 5.966928 5.181415 6.203041 3.087246 1.352380 7 N 7.662292 5.333595 5.655878 4.496135 2.188510 8 N 2.551514 5.245230 7.419560 2.769261 4.371007 9 N 9.342702 12.664020 13.174820 9.013442 10.137387 10 C 7.245800 5.847596 6.185627 4.064761 2.084073 11 C 6.630799 4.027299 5.250115 3.809364 1.344015 12 C 4.116630 2.997533 5.824505 2.421399 1.448513 13 C 4.044726 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994304 5.875190 2.438405 3.848748 15 C 3.698700 3.805800 5.595818 2.957746 5.055970 16 C 1.735131 4.216573 7.166718 2.940513 4.274557 17 C 1.718676 6.329076 9.533681 4.990696 5.948574 18 C 2.540310 6.336587 8.793462 4.088608 5.349923 19 C 8.188291 11.553495 12.277551 7.984614 9.145327 20 C 3.985199 7.619492 9.496121 4.762900 6.048676 21 C 4.700393 8.699376 10.845645 6.079215 7.033777 22 C 6.072947 9.922685 11.644803 6.964015 7.936015 23 C 6.758912 10.192086 11.232526 6.768068 7.978614 24 C 6.291656 9.293168 9.936087 5.616481 7.124749 25 C 4.977408 7.977662 8.996446 4.482292 6.110469 26 C 5.272015 2.370511 3.620362 2.359419 3.015911 27 C 6.427141 3.618994 2.345918 2.652815 3.658457 28 C 7.589508 4.071031 1.345600 4.035727 4.671486 29 C 7.833572 3.614200 2.349418 4.946732 5.143860 30 C 6.920608 2.343969 3.605362 4.795837 4.706528 31 C 5.607237 1.357382 4.059424 3.682316 3.678108 32 H 8.031468 6.921858 6.834309 4.789877 3.126075 33 H 6.815789 3.428438 5.047751 4.298637 2.133718 34 H 4.126718 4.773929 5.744287 0.976756 3.226576 35 H 2.845944 2.276814 6.219218 3.354606 4.119405 36 H 2.454163 7.241798 10.612195 6.053624 6.876716 37 H 4.424175 8.704507 11.368487 6.578854 7.285106 38 H 6.770029 10.780654 12.690449 7.983550 8.781593 39 H 7.115367 9.736197 9.779963 5.803449 7.450186 40 H 4.918852 7.365166 7.991780 3.636802 5.617926 41 H 6.570411 4.507546 2.585150 2.259024 3.775763 42 H 8.865246 4.503370 2.589682 5.989544 6.111275 43 H 7.355775 2.554363 4.505760 5.762298 5.433470 44 H 4.185633 2.295044 6.138843 3.358725 2.074192 45 H 3.534337 3.822510 6.767259 2.725052 2.042799 46 H 4.195659 4.643426 5.469961 2.619012 5.176613 47 H 3.435516 4.390287 6.570778 3.937687 5.960501 48 H 4.593128 3.474843 4.882222 3.363338 5.265610 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436831 6.424572 0.000000 9 N 9.142737 11.225017 7.628818 0.000000 10 C 1.317460 1.358414 5.728670 9.908267 0.000000 11 C 2.200894 1.318890 5.661486 11.305737 2.087221 12 C 2.438190 3.602627 3.365137 10.020837 3.475684 13 C 3.302979 4.416528 2.969020 10.004194 4.296504 14 C 4.613321 5.899418 2.476917 10.046568 5.731519 15 C 5.742055 6.935331 3.180477 10.373889 6.785915 16 C 4.721757 6.437775 1.300355 8.885933 5.991423 17 C 6.056123 8.061194 2.302756 7.749728 7.368550 18 C 5.252290 7.373521 1.381613 6.857546 6.554351 19 C 8.217046 10.357918 6.488715 1.157267 9.068169 20 C 5.625584 7.859922 2.467325 5.383989 6.844092 21 C 6.528500 8.775555 3.729650 4.825813 7.701869 22 C 7.243662 9.488808 4.874543 3.504942 8.308170 23 C 7.164745 9.371616 5.086822 2.591443 8.136755 24 C 6.349330 8.516905 4.253990 3.506255 7.325021 25 C 5.527305 7.722189 2.875682 4.827685 6.637720 26 C 4.031300 4.377949 4.429005 11.343448 4.664791 27 C 4.406023 4.487627 5.191673 11.523266 4.790811 28 C 5.488843 5.064303 6.537644 12.839371 5.638461 29 C 6.178727 5.521604 7.207367 13.921175 6.310842 30 C 5.918378 5.428848 6.683419 13.782419 6.215417 31 C 4.911748 4.875567 5.357620 12.558064 5.440449 32 H 2.098082 2.150770 6.349095 9.607419 1.080977 33 H 3.229779 2.145388 6.157787 12.253301 3.146329 34 H 3.235890 5.018516 1.929503 8.155145 4.373633 35 H 5.091609 6.135383 3.316868 10.938081 6.148665 36 H 6.929980 8.955676 3.345055 7.701092 8.226971 37 H 6.898085 9.097858 4.065629 5.629532 8.095661 38 H 8.071107 10.295274 5.830995 3.486234 9.102926 39 H 6.606519 8.662602 4.894171 3.488738 7.462149 40 H 5.122319 7.213182 2.531138 5.640913 6.211045 41 H 4.199265 4.553906 4.943586 10.726042 4.595087 42 H 7.124680 6.246281 8.280080 14.923859 7.134919 43 H 6.711376 6.097352 7.438470 14.688002 6.981560 44 H 3.264295 3.957651 4.076516 10.949342 4.120785 45 H 2.522153 4.181758 2.755639 9.193618 3.747493 46 H 5.637456 6.960731 3.005673 9.656594 6.664928 47 H 6.639162 7.924167 3.473301 10.550668 7.744964 48 H 6.092307 6.951994 4.187283 11.338656 6.995585 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387880 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895759 3.918993 2.562194 1.535135 0.000000 16 C 5.460969 2.976558 2.526618 1.506870 2.481707 17 C 7.237169 4.808359 4.825882 3.916766 4.665660 18 C 6.682263 4.390949 4.276527 3.673136 4.351130 19 C 10.351964 8.950621 8.926306 8.920865 9.277158 20 C 7.385822 5.362763 5.287023 4.937538 5.489070 21 C 8.364018 6.396544 6.524323 6.143588 6.775140 22 C 9.235700 7.470972 7.588843 7.340808 7.892279 23 C 9.235526 7.660087 7.623390 7.539374 7.942124 24 C 8.358940 6.822871 6.598880 6.600132 6.884950 25 C 7.391471 5.631161 5.347264 5.240380 5.574324 26 C 3.311998 2.515357 1.525467 2.537235 2.998610 27 C 3.731048 3.582971 2.536060 3.621108 3.663296 28 C 4.390885 4.718160 3.805955 4.763974 4.653397 29 C 4.696746 5.075496 4.348072 5.118545 5.093795 30 C 4.365320 4.385766 3.844213 4.417134 4.636448 31 C 3.675482 3.103685 2.557340 3.122549 3.616543 32 H 3.130745 4.462273 5.222128 6.634955 7.636027 33 H 1.080389 2.862036 3.592708 4.875950 5.919942 34 H 4.384484 2.659773 1.930754 2.487756 3.083541 35 H 4.915118 2.739744 2.164000 1.091829 2.153636 36 H 8.160485 5.769456 5.885360 4.952579 5.662275 37 H 8.605968 6.548386 6.812606 6.305923 7.047805 38 H 10.068597 8.329355 8.548136 8.269999 8.869703 39 H 8.607480 7.279393 6.940886 7.076523 7.227925 40 H 6.849155 5.148829 4.635145 4.618614 4.803448 41 H 4.020822 3.828563 2.732591 3.865131 3.816865 42 H 5.526920 6.122382 5.430866 6.168567 6.056902 43 H 5.009385 5.062146 4.689651 5.088549 5.347407 44 H 2.724519 1.089772 2.184636 2.815752 4.227361 45 H 3.298826 1.089333 2.176866 2.736188 4.181812 46 H 6.072204 4.220913 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171720 1.091911 48 H 5.883364 4.244957 2.833852 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771875 2.452089 2.418959 23 C 6.320295 5.196799 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869714 6.254574 5.763594 10.293907 6.770147 27 C 4.878026 7.244879 6.564949 10.538143 7.382443 28 C 6.127616 8.532007 7.913569 11.874385 8.759860 29 C 6.575956 8.988993 8.555621 12.916952 9.552389 30 C 5.869604 8.217453 7.963347 12.727864 9.094802 31 C 4.530670 6.859862 6.611977 11.483305 7.765745 32 H 6.776106 7.968596 7.066439 8.861468 7.144892 33 H 5.741007 7.650159 7.229983 11.269687 8.082868 34 H 2.448333 4.198269 3.183707 7.098953 3.787539 35 H 2.120210 4.266231 4.331743 9.798997 5.703156 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820732 2.742288 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644553 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590884 2.147741 41 H 4.900823 7.148289 6.294732 9.783831 6.925964 42 H 7.639237 10.054332 9.631250 13.935246 10.622326 43 H 6.509878 8.772610 8.658956 13.615414 9.865341 44 H 3.390300 5.162757 5.012902 9.863240 6.125609 45 H 2.567133 3.953402 3.546072 8.109819 4.479593 46 H 2.769492 4.793362 4.199228 8.596833 5.102557 47 H 2.685398 4.465280 4.391477 9.444796 5.586426 48 H 3.436861 5.699101 5.407450 10.257613 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034603 9.074350 9.030412 7.929635 6.722199 27 C 8.706910 9.614749 9.372736 8.158684 7.075357 28 C 10.087032 10.996340 10.732080 9.497210 8.436752 29 C 10.841944 11.850219 11.712328 10.532927 9.391961 30 C 10.317996 11.425044 11.449088 10.364588 9.136124 31 C 8.964106 10.093784 10.177028 9.143594 7.884628 32 H 7.911672 8.349641 8.073731 7.316627 6.821354 33 H 9.087924 10.044845 10.102632 9.209426 8.161454 34 H 5.111328 6.001097 5.843998 4.730847 3.544404 35 H 6.797346 8.065864 8.394499 7.543132 6.170684 36 H 2.929073 4.246126 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269354 9.062949 8.689308 7.422397 6.439960 42 H 11.918757 12.916347 12.750174 11.550402 10.430815 43 H 11.041107 12.200249 12.307986 11.270267 10.009331 44 H 7.080208 8.232714 8.543704 7.774596 6.545577 45 H 5.411010 6.505209 6.800863 6.088270 4.905797 46 H 6.455744 7.444886 7.324865 6.171340 4.940061 47 H 6.781051 7.939134 8.094363 7.132293 5.818793 48 H 7.837388 8.942175 8.944705 7.837460 6.554468 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634990 5.624294 6.446011 7.207822 7.217133 33 H 3.157143 3.669720 4.074489 4.071762 3.605423 34 H 3.200747 3.616816 4.999346 5.880458 5.636594 35 H 2.761569 4.036352 4.988117 5.044743 4.092800 36 H 7.308935 8.320416 9.602254 10.029062 9.213591 37 H 8.333495 9.146139 10.511860 11.152736 10.504678 38 H 10.049763 10.635832 12.019122 12.842927 12.371288 39 H 8.154144 8.199423 9.485691 10.614113 10.587048 40 H 5.908114 6.144775 7.484269 8.489294 8.325896 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736723 3.983703 4.915477 4.970135 4.035681 45 H 3.460784 4.488897 5.708139 6.128152 5.421874 46 H 3.319675 3.649499 4.729401 5.435585 5.219411 47 H 4.008630 4.724912 5.635375 5.959180 5.407617 48 H 2.672429 3.194758 3.928531 4.238827 3.853482 31 32 33 34 35 31 C 0.000000 32 H 6.478625 0.000000 33 H 3.111005 4.160716 0.000000 34 H 4.435242 5.004071 4.964430 0.000000 35 H 2.826503 7.126602 4.787629 3.488937 0.000000 36 H 7.858767 8.777899 8.578482 5.238595 5.210599 37 H 9.129089 8.372580 9.263789 5.639250 6.806682 38 H 11.024703 9.101924 10.881019 7.023353 8.932363 39 H 9.441613 7.364116 9.483598 5.015684 8.082012 40 H 7.132776 6.461930 7.580671 2.761173 5.632133 41 H 3.363317 5.285642 4.228062 3.181217 4.520387 42 H 3.383823 7.987959 4.836152 6.933093 6.051100 43 H 2.132349 8.003784 4.109332 6.554702 4.561177 44 H 2.796550 5.157872 2.684937 3.642911 2.565389 45 H 4.097464 4.597675 3.787435 2.557344 3.027424 46 H 4.243303 7.408113 6.250051 2.659221 3.059987 47 H 4.430734 8.591760 6.841202 3.889449 2.515437 48 H 3.071877 7.889213 5.747744 3.759626 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.316776 0.000000 38 H 4.708830 2.456551 0.000000 39 H 6.282355 4.951177 4.297159 0.000000 40 H 4.743922 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819883 10.106358 7.360466 5.463442 42 H 11.090376 12.235027 13.914216 11.590686 9.507947 43 H 9.719729 11.143862 13.114566 11.545672 9.241612 44 H 6.058440 7.090650 9.037113 8.289172 6.108437 45 H 4.861893 5.513434 7.321454 6.658336 4.598240 46 H 5.801125 6.886448 8.469174 6.398298 4.060803 47 H 5.352431 6.962332 8.867697 7.551720 5.161250 48 H 6.692326 8.111153 9.929688 8.105101 5.719159 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474233 5.969115 4.509656 0.000000 45 H 4.571747 7.185849 6.067301 1.770541 0.000000 46 H 3.490887 6.389664 6.052992 4.763498 4.409060 47 H 4.893815 6.872695 5.986170 4.913115 4.827657 48 H 3.557308 5.134214 4.548555 4.419582 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724436 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4747805163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-66937.chk" B after Tr= -0.000018 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000017 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2042 974. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2246 200. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000191 0.000000186 -0.000000041 2 9 0.000000282 0.000000837 0.000000465 3 9 -0.000000087 0.000000594 0.000000107 4 8 -0.000000042 0.000000093 -0.000000012 5 7 0.000000495 -0.000000223 0.000000546 6 7 0.000000153 -0.000000168 0.000000200 7 7 0.000000841 -0.000000301 0.000000635 8 7 -0.000000196 0.000000068 -0.000000204 9 7 -0.000000539 -0.000001586 -0.000000883 10 6 0.000000655 -0.000000471 0.000000472 11 6 0.000000401 -0.000000084 0.000000627 12 6 0.000000469 0.000000230 0.000000288 13 6 -0.000000009 0.000000227 0.000000040 14 6 -0.000000062 0.000000522 0.000000011 15 6 -0.000000366 0.000000546 -0.000000197 16 6 0.000000022 0.000000165 0.000000044 17 6 -0.000000099 0.000000026 -0.000000074 18 6 -0.000000147 -0.000000185 -0.000000327 19 6 -0.000000284 -0.000001529 -0.000000569 20 6 -0.000000232 -0.000000500 -0.000000300 21 6 -0.000000248 -0.000000815 -0.000000379 22 6 -0.000000358 -0.000000948 -0.000000460 23 6 -0.000000382 -0.000001061 -0.000000682 24 6 -0.000000370 -0.000000906 -0.000000612 25 6 -0.000000363 -0.000000481 -0.000000458 26 6 0.000000113 0.000000502 0.000000215 27 6 -0.000000043 0.000000415 0.000000144 28 6 0.000000105 0.000000616 0.000000095 29 6 0.000000145 0.000000910 0.000000363 30 6 0.000000215 0.000000964 0.000000449 31 6 0.000000212 0.000000771 0.000000356 32 1 0.000000589 -0.000000720 0.000000424 33 1 0.000000577 0.000000272 0.000000612 34 1 -0.000000008 -0.000000092 -0.000000091 35 1 0.000000064 0.000000684 0.000000227 36 1 -0.000000131 -0.000000048 -0.000000145 37 1 -0.000000136 -0.000000641 -0.000000251 38 1 -0.000000239 -0.000001178 -0.000000451 39 1 -0.000000447 -0.000000953 -0.000000672 40 1 -0.000000355 -0.000000438 -0.000000470 41 1 -0.000000063 0.000000223 -0.000000026 42 1 0.000000176 0.000001057 0.000000379 43 1 0.000000338 0.000001173 0.000000561 44 1 0.000000406 0.000000341 0.000000476 45 1 0.000000269 -0.000000084 0.000000259 46 1 -0.000000425 0.000000463 -0.000000325 47 1 -0.000000407 0.000000724 -0.000000240 48 1 -0.000000300 0.000000804 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001586 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000084 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 36 98 DE= -2.05D-11 DEPred=-1.11D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00290 0.00399 0.00538 0.00728 Eigenvalues --- 0.00849 0.01005 0.01259 0.01506 0.01658 Eigenvalues --- 0.01815 0.01901 0.02034 0.02106 0.02125 Eigenvalues --- 0.02174 0.02188 0.02213 0.02217 0.02231 Eigenvalues --- 0.02236 0.02238 0.02262 0.02265 0.02274 Eigenvalues --- 0.02292 0.02299 0.02317 0.02351 0.02452 Eigenvalues --- 0.02534 0.02583 0.02814 0.03302 0.04435 Eigenvalues --- 0.04828 0.04924 0.05171 0.05390 0.05540 Eigenvalues --- 0.05613 0.05941 0.06691 0.06922 0.07310 Eigenvalues --- 0.08188 0.08506 0.08651 0.09616 0.12645 Eigenvalues --- 0.15167 0.15435 0.15761 0.15901 0.15969 Eigenvalues --- 0.15978 0.15998 0.16000 0.16004 0.16013 Eigenvalues --- 0.16032 0.16036 0.16291 0.17279 0.17846 Eigenvalues --- 0.18831 0.19114 0.19986 0.21809 0.22031 Eigenvalues --- 0.22357 0.22745 0.23053 0.23331 0.23600 Eigenvalues --- 0.23786 0.24155 0.24556 0.24828 0.24955 Eigenvalues --- 0.25004 0.25168 0.25757 0.25977 0.26754 Eigenvalues --- 0.27724 0.29201 0.29611 0.30344 0.30907 Eigenvalues --- 0.32951 0.33728 0.34169 0.34558 0.34704 Eigenvalues --- 0.34734 0.34933 0.35035 0.35204 0.35509 Eigenvalues --- 0.35536 0.35568 0.35599 0.35607 0.35675 Eigenvalues --- 0.35833 0.36034 0.36073 0.36353 0.36605 Eigenvalues --- 0.38642 0.40159 0.40450 0.42329 0.42732 Eigenvalues --- 0.43426 0.43846 0.45307 0.46095 0.46338 Eigenvalues --- 0.46858 0.47286 0.47575 0.47628 0.47967 Eigenvalues --- 0.48499 0.49164 0.50141 0.51448 0.51970 Eigenvalues --- 0.52498 0.53071 0.54007 0.55603 0.59929 Eigenvalues --- 0.64135 0.67248 1.30518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.12236849D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56078966D-03 Quartic linear search produced a step of -0.26878. Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 0.00000 -0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 -0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 -0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 -0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 -0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 -0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 -0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 -0.00000 0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 -0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 0.00000 0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 -0.00000 0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 -0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 -0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 -0.00000 0.00000 -0.00000 1.86918 A24 1.91232 0.00000 -0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 -0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 -0.00000 -0.00000 -0.00000 1.92774 A27 1.94718 -0.00000 0.00000 -0.00000 -0.00000 1.94718 A28 1.93294 0.00000 0.00000 -0.00000 0.00000 1.93294 A29 1.88247 0.00000 -0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 -0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 -0.00000 -0.00000 -0.00000 -0.00000 1.90179 A32 1.88999 -0.00000 -0.00000 0.00000 0.00000 1.88999 A33 1.92323 0.00000 -0.00000 0.00000 0.00000 1.92323 A34 1.92649 -0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 -0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 -0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 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2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 -0.00000 -0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 -0.00000 0.00000 -0.00000 0.00000 2.09010 A61 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 -0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 0.00000 -0.00000 0.00000 2.08354 A65 2.09239 0.00000 -0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 -0.00000 0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 -0.00000 0.00000 -0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 -0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 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D28 0.01279 0.00000 -0.00000 0.00000 0.00000 0.01279 D29 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D30 0.91992 -0.00000 -0.00000 0.00001 0.00001 0.91993 D31 3.03582 -0.00000 -0.00000 0.00001 0.00001 3.03583 D32 -1.12894 -0.00000 -0.00000 0.00001 0.00001 -1.12894 D33 3.04688 -0.00000 -0.00000 0.00001 0.00000 3.04689 D34 -1.12040 -0.00000 -0.00000 0.00001 0.00000 -1.12040 D35 0.99802 -0.00000 -0.00000 0.00001 0.00001 0.99802 D36 -1.14583 -0.00000 -0.00000 0.00001 0.00000 -1.14583 D37 0.97007 -0.00000 -0.00000 0.00001 0.00000 0.97007 D38 3.08849 0.00000 -0.00000 0.00001 0.00001 3.08849 D39 -1.05190 0.00000 -0.00000 0.00001 0.00000 -1.05189 D40 1.07796 -0.00000 -0.00000 0.00000 0.00000 1.07796 D41 -3.13992 0.00000 -0.00000 0.00001 0.00000 -3.13991 D42 3.12062 0.00000 -0.00000 0.00001 0.00000 3.12063 D43 -1.03271 -0.00000 -0.00000 0.00000 0.00000 -1.03271 D44 1.03260 0.00000 -0.00000 0.00001 0.00000 1.03261 D45 1.01067 -0.00000 -0.00000 0.00001 0.00000 1.01068 D46 3.14053 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.12619 D102 0.01442 0.00000 -0.00000 -0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 -0.00000 0.00000 0.00000 -0.01244 D106 3.12601 -0.00000 -0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.161853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977007 7.926778 6.671601 2 9 0 -1.995460 10.816305 2.821829 3 9 0 2.361777 9.384828 -0.060052 4 8 0 1.085301 8.420435 4.463554 5 7 0 1.126587 11.194117 5.091335 6 7 0 2.136268 10.915688 5.946877 7 7 0 2.712291 12.610459 4.572594 8 7 0 -0.491015 7.381819 6.489714 9 7 0 3.766927 4.254409 11.993176 10 6 0 3.059198 11.788213 5.596731 11 6 0 1.491604 12.203762 4.282783 12 6 0 -0.102505 10.427934 5.113353 13 6 0 -0.055450 9.191600 4.176695 14 6 0 -1.349962 8.337168 4.372017 15 6 0 -1.364789 7.114924 3.443287 16 6 0 -1.476350 7.878744 5.801888 17 6 0 -2.193033 7.230524 8.033387 18 6 0 -0.873617 7.014394 7.765436 19 6 0 2.984398 4.723151 11.280999 20 6 0 0.121732 6.432059 8.682929 21 6 0 -0.114329 6.373241 10.060594 22 6 0 0.817861 5.811662 10.914941 23 6 0 2.013761 5.303420 10.398948 24 6 0 2.264820 5.364327 9.025756 25 6 0 1.323508 5.925075 8.179369 26 6 0 0.066501 9.650690 2.727070 27 6 0 1.175792 9.299303 1.962189 28 6 0 1.278321 9.739978 0.654533 29 6 0 0.313161 10.529156 0.055919 30 6 0 -0.798741 10.887129 0.807620 31 6 0 -0.898466 10.445642 2.113521 32 1 0 4.014129 11.838671 6.100788 33 1 0 0.844422 12.606708 3.517256 34 1 0 0.922083 7.982233 5.321104 35 1 0 -2.207819 8.970840 4.138286 36 1 0 -2.743225 7.005216 8.934117 37 1 0 -1.027561 6.784311 10.475247 38 1 0 0.628392 5.772066 11.981176 39 1 0 3.192614 4.970566 8.627381 40 1 0 1.512950 5.967279 7.114081 41 1 0 1.952787 8.684013 2.394452 42 1 0 0.432510 10.852798 -0.970791 43 1 0 -1.588967 11.502886 0.395279 44 1 0 -0.928846 11.082233 4.836485 45 1 0 -0.243723 10.104464 6.143921 46 1 0 -0.480483 6.499493 3.616486 47 1 0 -2.253824 6.508279 3.627323 48 1 0 -1.373885 7.424019 2.396783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912590 0.000000 3 F 8.714566 5.416629 0.000000 4 O 4.649895 4.233975 4.798172 0.000000 5 N 5.478342 3.878218 5.597857 2.844139 0.000000 6 N 5.966942 5.181407 6.203030 3.087242 1.352380 7 N 7.662299 5.333582 5.655879 4.496141 2.188510 8 N 2.551514 5.245229 7.419561 2.769263 4.371008 9 N 9.342703 12.664011 13.174822 9.013439 10.137374 10 C 7.245813 5.847586 6.185617 4.064761 2.084073 11 C 6.630802 4.027287 5.250124 3.809373 1.344015 12 C 4.116634 2.997531 5.824506 2.421399 1.448513 13 C 4.044728 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994307 5.875187 2.438405 3.848749 15 C 3.698698 3.805808 5.595814 2.957743 5.055970 16 C 1.735131 4.216573 7.166717 2.940514 4.274560 17 C 1.718676 6.329075 9.533680 4.990698 5.948581 18 C 2.540310 6.336585 8.793462 4.088610 5.349927 19 C 8.188292 11.553487 12.277553 7.984612 9.145316 20 C 3.985199 7.619488 9.496123 4.762901 6.048676 21 C 4.700392 8.699379 10.845654 6.079224 7.033794 22 C 6.072946 9.922685 11.644812 6.964023 7.936027 23 C 6.758913 10.192080 11.232528 6.768067 7.978606 24 C 6.291658 9.293157 9.936082 5.616471 7.124724 25 C 4.977410 7.977651 8.996440 4.482281 6.110445 26 C 5.272015 2.370511 3.620362 2.359419 3.015908 27 C 6.427140 3.618994 2.345918 2.652815 3.658456 28 C 7.589507 4.071031 1.345600 4.035727 4.671483 29 C 7.833570 3.614200 2.349418 4.946731 5.143855 30 C 6.920607 2.343969 3.605362 4.795837 4.706521 31 C 5.607236 1.357382 4.059424 3.682316 3.678101 32 H 8.031483 6.921847 6.834293 4.789875 3.126075 33 H 6.815787 3.428424 5.047773 4.298649 2.133718 34 H 4.126721 4.773929 5.744286 0.976756 3.226580 35 H 2.845945 2.276817 6.219214 3.354607 4.119408 36 H 2.454162 7.241797 10.612195 6.053627 6.876723 37 H 4.424172 8.704517 11.368501 6.578871 7.285139 38 H 6.770028 10.780658 12.690462 7.983562 8.781614 39 H 7.115370 9.736180 9.779953 5.803431 7.450146 40 H 4.918856 7.365149 7.991766 3.636778 5.617884 41 H 6.570410 4.507546 2.585150 2.259024 3.775766 42 H 8.865245 4.503370 2.589682 5.989544 6.111269 43 H 7.355774 2.554364 4.505760 5.762298 5.433462 44 H 4.185632 2.295043 6.138848 3.358725 2.074191 45 H 3.534347 3.822512 6.767258 2.725049 2.042800 46 H 4.195653 4.643436 5.469966 2.619011 5.176615 47 H 3.435515 4.390291 6.570771 3.937687 5.960502 48 H 4.593129 3.474855 4.882210 3.363329 5.265606 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436836 6.424577 0.000000 9 N 9.142725 11.225010 7.628818 0.000000 10 C 1.317460 1.358414 5.728676 9.908258 0.000000 11 C 2.200894 1.318890 5.661488 11.305727 2.087221 12 C 2.438190 3.602627 3.365133 10.020822 3.475684 13 C 3.302976 4.416529 2.969019 10.004189 4.296502 14 C 4.613323 5.899420 2.476917 10.046568 5.731521 15 C 5.742053 6.935332 3.180476 10.373892 6.785913 16 C 4.721764 6.437780 1.300355 8.885933 5.991430 17 C 6.056138 8.061203 2.302755 7.749729 7.368565 18 C 5.252300 7.373528 1.381613 6.857547 6.554362 19 C 8.217037 10.357913 6.488715 1.157267 9.068164 20 C 5.625590 7.859928 2.467326 5.383990 6.844100 21 C 6.528528 8.775580 3.729653 4.825813 7.701900 22 C 7.243683 9.488829 4.874544 3.504942 8.308195 23 C 7.164740 9.371615 5.086823 2.591443 8.136754 24 C 6.349302 8.516884 4.253988 3.506255 7.324995 25 C 5.527280 7.722170 2.875679 4.827685 6.637697 26 C 4.031292 4.377945 4.429005 11.343444 4.664783 27 C 4.406014 4.487628 5.191673 11.523265 4.790803 28 C 5.488832 5.064301 6.537644 12.839371 5.638450 29 C 6.178714 5.521595 7.207367 13.921173 6.310827 30 C 5.918366 5.428835 6.683418 13.782415 6.215403 31 C 4.911738 4.875556 5.357619 12.558058 5.440437 32 H 2.098082 2.150770 6.349103 9.607413 1.080977 33 H 3.229779 2.145388 6.157788 12.253291 3.146329 34 H 3.235892 5.018525 1.929505 8.155143 4.373639 35 H 5.091613 6.135384 3.316869 10.938081 6.148668 36 H 6.929996 8.955685 3.345055 7.701095 8.226987 37 H 6.898132 9.097901 4.065633 5.629532 8.095711 38 H 8.071140 10.295306 5.830998 3.486234 9.102965 39 H 6.606470 8.662562 4.894168 3.488738 7.462101 40 H 5.122269 7.213142 2.531133 5.640913 6.210999 41 H 4.199257 4.553914 4.943586 10.726043 4.595084 42 H 7.124667 6.246271 8.280080 14.923857 7.134903 43 H 6.711365 6.097336 7.438469 14.687996 6.981544 44 H 3.264296 3.957650 4.076508 10.949324 4.120786 45 H 2.522155 4.181758 2.755634 9.193598 3.747494 46 H 5.637453 6.960737 3.005669 9.656594 6.664928 47 H 6.639163 7.924168 3.473305 10.550681 7.744964 48 H 6.092297 6.951989 4.187281 11.338656 6.995575 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387883 1.551793 0.000000 14 C 4.799272 2.545001 1.563319 0.000000 15 C 5.895762 3.918994 2.562194 1.535135 0.000000 16 C 5.460971 2.976558 2.526618 1.506870 2.481706 17 C 7.237173 4.808361 4.825883 3.916766 4.665658 18 C 6.682266 4.390946 4.276527 3.673136 4.351129 19 C 10.351956 8.950608 8.926301 8.920864 9.277161 20 C 7.385824 5.362758 5.287022 4.937538 5.489070 21 C 8.364036 6.396551 6.524330 6.143590 6.775138 22 C 9.235713 7.470974 7.588847 7.340809 7.892278 23 C 9.235521 7.660075 7.623386 7.539374 7.942126 24 C 8.358919 6.822847 6.598868 6.600130 6.884955 25 C 7.391451 5.631137 5.347252 5.240378 5.574329 26 C 3.311999 2.515356 1.525467 2.537234 2.998611 27 C 3.731056 3.582972 2.536060 3.621106 3.663293 28 C 4.390891 4.718161 3.805955 4.763972 4.653395 29 C 4.696745 5.075496 4.348072 5.118544 5.093796 30 C 4.365313 4.385766 3.844212 4.417134 4.636452 31 C 3.675475 3.103685 2.557339 3.122550 3.616548 32 H 3.130745 4.462273 5.222125 6.634956 7.636023 33 H 1.080389 2.862036 3.592713 4.875952 5.919947 34 H 4.384492 2.659773 1.930754 2.487756 3.083537 35 H 4.915119 2.739749 2.164001 1.091829 2.153636 36 H 8.160489 5.769458 5.885361 4.952579 5.662273 37 H 8.606001 6.548406 6.812620 6.305928 7.047800 38 H 10.068620 8.329364 8.548144 8.270002 8.869700 39 H 8.607444 7.279359 6.940868 7.076519 7.227933 40 H 6.849119 5.148791 4.635123 4.618609 4.803457 41 H 4.020835 3.828565 2.732591 3.865128 3.816858 42 H 5.526918 6.122382 5.430866 6.168566 6.056903 43 H 5.009374 5.062145 4.689651 5.088550 5.347413 44 H 2.724517 1.089771 2.184636 2.815751 4.227362 45 H 3.298825 1.089333 2.176866 2.736192 4.181813 46 H 6.072212 4.220915 2.782432 2.168840 1.091215 47 H 6.848093 4.711703 3.512103 2.171720 1.091911 48 H 5.883363 4.244957 2.833849 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473644 4.226724 0.000000 21 C 4.717862 3.027460 2.501069 3.716758 1.398980 22 C 5.973235 4.402499 3.771875 2.452089 2.418960 23 C 6.320296 5.196800 4.266119 1.434176 2.792548 24 C 5.541839 4.933552 3.763099 2.452554 2.418762 25 C 4.160342 3.753873 2.487029 3.717968 1.398167 26 C 3.869714 6.254574 5.763593 10.293904 6.770147 27 C 4.878026 7.244879 6.564950 10.538142 7.382444 28 C 6.127615 8.532007 7.913569 11.874385 8.759861 29 C 6.575955 8.988992 8.555621 12.916951 9.552389 30 C 5.869604 8.217452 7.963347 12.727861 9.094801 31 C 4.530669 6.859861 6.611976 11.483300 7.765743 32 H 6.776114 7.968614 7.066453 8.861465 7.144905 33 H 5.741007 7.650158 7.229983 11.269679 8.082867 34 H 2.448335 4.198272 3.183710 7.098951 3.787541 35 H 2.120211 4.266232 4.331743 9.798996 5.703157 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820735 2.742282 2.723915 4.581859 2.158092 38 H 6.859419 5.066811 4.644553 2.672308 3.401577 39 H 6.183861 5.870726 4.631891 2.673248 3.401377 40 H 3.783050 4.021842 2.686338 4.590884 2.147741 41 H 4.900822 7.148289 6.294732 9.783832 6.925966 42 H 7.639236 10.054331 9.631250 13.935245 10.622327 43 H 6.509877 8.772609 8.658955 13.615409 9.865339 44 H 3.390295 5.162753 5.012895 9.863223 6.125599 45 H 2.567135 3.953406 3.546070 8.109800 4.479584 46 H 2.769488 4.793354 4.199221 8.596833 5.102553 47 H 2.685400 4.465281 4.391481 9.444809 5.586432 48 H 3.436861 5.699100 5.407448 10.257612 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034609 9.074354 9.030410 7.929625 6.722190 27 C 8.706918 9.614755 9.372736 8.158676 7.075349 28 C 10.087040 10.996347 10.732080 9.497204 8.436746 29 C 10.841951 11.850225 11.712328 10.532920 9.391954 30 C 10.318001 11.425047 11.449086 10.364580 9.136115 31 C 8.964111 10.093787 10.177024 9.143584 7.884618 32 H 7.911710 8.349673 8.073733 7.316601 6.821332 33 H 9.087936 10.044854 10.102626 9.209407 8.161436 34 H 5.111337 6.001104 5.843997 4.730837 3.544393 35 H 6.797349 8.065866 8.394499 7.543130 6.170681 36 H 2.929068 4.246123 5.260300 5.270809 4.274888 37 H 1.083932 2.131890 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269363 9.062957 8.689309 7.422390 6.439953 42 H 11.918764 12.916353 12.750174 11.550395 10.430808 43 H 11.041111 12.200251 12.307982 11.270258 10.009323 44 H 7.080209 8.232711 8.543689 7.774570 6.545552 45 H 5.411016 6.505208 6.800847 6.088239 4.905767 46 H 6.455736 7.444880 7.324864 6.171344 4.940064 47 H 6.781051 7.939137 8.094374 7.132311 5.818810 48 H 7.837385 8.942173 8.944704 7.837461 6.554469 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634980 5.624282 6.445995 7.207803 7.217117 33 H 3.157150 3.669737 4.074506 4.071770 3.605421 34 H 3.200747 3.616815 4.999346 5.880457 5.636594 35 H 2.761568 4.036349 4.988113 5.044740 4.092799 36 H 7.308935 8.320416 9.602254 10.029061 9.213590 37 H 8.333508 9.146153 10.511873 11.152748 10.504689 38 H 10.049772 10.635842 12.019133 12.842937 12.371295 39 H 8.154128 8.199410 9.485679 10.614101 10.587034 40 H 5.908096 6.144758 7.484255 8.489280 8.325881 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736725 3.983707 4.915481 4.970139 4.035684 45 H 3.460784 4.488897 5.708139 6.128152 5.421874 46 H 3.319683 3.649504 4.729408 5.435595 5.219422 47 H 4.008629 4.724907 5.635370 5.959176 5.407616 48 H 2.672426 3.194748 3.928523 4.238826 3.853487 31 32 33 34 35 31 C 0.000000 32 H 6.478612 0.000000 33 H 3.111002 4.160716 0.000000 34 H 4.435242 5.004075 4.964440 0.000000 35 H 2.826502 7.126605 4.787628 3.488938 0.000000 36 H 7.858766 8.777920 8.578479 5.238598 5.210599 37 H 9.129100 8.372639 9.263814 5.639266 6.806688 38 H 11.024709 9.101971 10.881035 7.023364 8.932367 39 H 9.441597 7.364064 9.483567 5.015667 8.082007 40 H 7.132760 6.461881 7.580639 2.761147 5.632128 41 H 3.363317 5.285634 4.228084 3.181217 4.520384 42 H 3.383823 7.987939 4.836160 6.933092 6.051097 43 H 2.132349 8.003766 4.109324 6.554702 4.561176 44 H 2.796552 5.157874 2.684933 3.642910 2.565391 45 H 4.097465 4.597677 3.787433 2.557342 3.027433 46 H 4.243313 7.408111 6.250063 2.659216 3.059987 47 H 4.430735 8.591760 6.841204 3.889450 2.515433 48 H 3.071882 7.889201 5.747747 3.759617 2.474052 36 37 38 39 40 36 H 0.000000 37 H 2.316762 0.000000 38 H 4.708824 2.456551 0.000000 39 H 6.282362 4.951177 4.297159 0.000000 40 H 4.743930 4.291756 4.950672 2.470786 0.000000 41 H 8.224240 8.819898 10.106371 7.360453 5.463424 42 H 11.090374 12.235039 13.914225 11.590674 9.507934 43 H 9.719728 11.143872 13.114571 11.545658 9.241598 44 H 6.058435 7.090664 9.037116 8.289137 6.108401 45 H 4.861897 5.513456 7.321462 6.658295 4.598196 46 H 5.801117 6.886437 8.469166 6.398306 4.060812 47 H 5.352432 6.962326 8.867696 7.551743 5.161275 48 H 6.692326 8.111150 9.929685 8.105103 5.719162 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474236 5.969119 4.509658 0.000000 45 H 4.571746 7.185849 6.067302 1.770541 0.000000 46 H 3.490888 6.389674 6.053004 4.763500 4.409059 47 H 4.893809 6.872691 5.986170 4.913114 4.827662 48 H 3.557293 5.134213 4.548564 4.419585 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301523 0.0724436 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750103931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000013 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2411 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1331 709. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000000195 -0.000000067 2 9 0.000000240 0.000000823 0.000000483 3 9 -0.000000056 0.000000593 0.000000086 4 8 -0.000000057 -0.000000036 -0.000000013 5 7 0.000000272 0.000000096 0.000000451 6 7 0.000000565 -0.000000478 0.000000561 7 7 0.000000458 -0.000000311 0.000000733 8 7 -0.000000128 0.000000090 -0.000000258 9 7 -0.000000450 -0.000001705 -0.000000791 10 6 0.000000576 -0.000000373 0.000000343 11 6 0.000000762 0.000000015 0.000000271 12 6 0.000000179 0.000000027 0.000000253 13 6 0.000000028 0.000000208 0.000000031 14 6 0.000000074 0.000000437 0.000000055 15 6 -0.000000443 0.000000569 -0.000000249 16 6 -0.000000173 0.000000214 -0.000000131 17 6 0.000000020 0.000000123 -0.000000094 18 6 -0.000000284 -0.000000340 0.000000071 19 6 -0.000000538 -0.000001328 -0.000000812 20 6 -0.000000179 -0.000000452 -0.000000487 21 6 -0.000000165 -0.000000787 -0.000000329 22 6 -0.000000210 -0.000000946 -0.000000494 23 6 -0.000000351 -0.000001117 -0.000000601 24 6 -0.000000462 -0.000000953 -0.000000529 25 6 -0.000000357 -0.000000523 -0.000000380 26 6 0.000000121 0.000000452 0.000000176 27 6 -0.000000017 0.000000453 0.000000143 28 6 0.000000013 0.000000670 0.000000143 29 6 0.000000204 0.000000875 0.000000335 30 6 0.000000205 0.000000960 0.000000437 31 6 0.000000261 0.000000745 0.000000339 32 1 0.000000540 -0.000000729 0.000000444 33 1 0.000000641 0.000000221 0.000000729 34 1 -0.000000024 0.000000029 -0.000000097 35 1 0.000000136 0.000000781 0.000000264 36 1 -0.000000146 -0.000000046 -0.000000135 37 1 -0.000000135 -0.000000567 -0.000000228 38 1 -0.000000222 -0.000001109 -0.000000492 39 1 -0.000000511 -0.000001034 -0.000000694 40 1 -0.000000373 -0.000000524 -0.000000488 41 1 -0.000000076 0.000000272 -0.000000031 42 1 0.000000164 0.000001054 0.000000387 43 1 0.000000312 0.000001157 0.000000549 44 1 0.000000447 0.000000395 0.000000499 45 1 0.000000285 -0.000000096 0.000000286 46 1 -0.000000399 0.000000479 -0.000000339 47 1 -0.000000380 0.000000736 -0.000000214 48 1 -0.000000304 0.000000787 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001705 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000068 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 36 99 DE= -5.00D-12 DEPred=-2.16D-11 R= 2.31D-01 Trust test= 2.31D-01 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00260 0.00294 0.00327 0.00388 0.00650 Eigenvalues --- 0.00865 0.00990 0.01254 0.01483 0.01652 Eigenvalues --- 0.01815 0.01900 0.02018 0.02105 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02217 0.02230 Eigenvalues --- 0.02234 0.02237 0.02260 0.02264 0.02273 Eigenvalues --- 0.02289 0.02299 0.02312 0.02346 0.02458 Eigenvalues --- 0.02532 0.02579 0.02830 0.03299 0.04432 Eigenvalues --- 0.04818 0.04956 0.05181 0.05399 0.05534 Eigenvalues --- 0.05612 0.05927 0.06689 0.06884 0.07227 Eigenvalues --- 0.07360 0.08492 0.08603 0.09594 0.12616 Eigenvalues --- 0.15184 0.15356 0.15750 0.15907 0.15965 Eigenvalues --- 0.15974 0.15998 0.16000 0.16004 0.16014 Eigenvalues --- 0.16034 0.16039 0.16269 0.17271 0.17736 Eigenvalues --- 0.18915 0.19282 0.20267 0.21964 0.22050 Eigenvalues --- 0.22296 0.22674 0.23058 0.23319 0.23501 Eigenvalues --- 0.23792 0.24168 0.24548 0.24803 0.24963 Eigenvalues --- 0.25003 0.25163 0.25767 0.25987 0.26863 Eigenvalues --- 0.27530 0.29166 0.29580 0.30326 0.30740 Eigenvalues --- 0.32941 0.33757 0.34146 0.34531 0.34691 Eigenvalues --- 0.34722 0.34933 0.35015 0.35165 0.35501 Eigenvalues --- 0.35536 0.35567 0.35600 0.35608 0.35676 Eigenvalues --- 0.35828 0.36028 0.36070 0.36350 0.36593 Eigenvalues --- 0.38540 0.40101 0.40431 0.42302 0.42711 Eigenvalues --- 0.43297 0.43688 0.45325 0.46082 0.46150 Eigenvalues --- 0.46818 0.47291 0.47528 0.47591 0.47921 Eigenvalues --- 0.48451 0.48986 0.49988 0.51360 0.51891 Eigenvalues --- 0.52485 0.53054 0.54021 0.55557 0.59893 Eigenvalues --- 0.63799 0.67233 1.30453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-9.20056679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82148 0.17852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 -0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 -0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 -0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 -0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 -0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94718 0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 0.00000 0.00000 1.93294 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88999 0.00000 -0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 -0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 0.00000 -0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 -0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 0.00000 -0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92825 0.00000 -0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 -0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 0.00000 -0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 -0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 -0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 -0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 -0.00000 -0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 0.00000 -0.00000 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2.07449 -0.00000 -0.00000 0.00000 0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 -0.00000 -0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 -0.00000 -0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 -0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 -0.00000 0.00000 0.00000 2.08123 A81 2.07825 -0.00000 -0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 -0.00000 -0.00000 0.00000 0.00000 2.05345 A83 2.15148 0.00000 0.00000 -0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14235 D1 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00013 D2 3.11358 0.00000 0.00000 0.00000 0.00000 3.11358 D3 0.00692 -0.00000 -0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25994 -0.00000 -0.00000 -0.00001 -0.00001 1.25993 D6 -0.84857 0.00000 0.00000 -0.00000 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0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.877365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977012 7.926758 6.671594 2 9 0 -1.995468 10.816297 2.821820 3 9 0 2.361783 9.384837 -0.060047 4 8 0 1.085297 8.420438 4.463553 5 7 0 1.126583 11.194110 5.091346 6 7 0 2.136244 10.915685 5.946914 7 7 0 2.712310 12.610431 4.572619 8 7 0 -0.491014 7.381823 6.489711 9 7 0 3.766938 4.254422 11.993171 10 6 0 3.059188 11.788198 5.596775 11 6 0 1.491627 12.203738 4.282785 12 6 0 -0.102514 10.427935 5.113349 13 6 0 -0.055456 9.191600 4.176692 14 6 0 -1.349967 8.337169 4.372015 15 6 0 -1.364803 7.114930 3.443278 16 6 0 -1.476352 7.878739 5.801884 17 6 0 -2.193032 7.230512 8.033382 18 6 0 -0.873614 7.014394 7.765433 19 6 0 2.984408 4.723163 11.280994 20 6 0 0.121738 6.432065 8.682925 21 6 0 -0.114314 6.373264 10.060593 22 6 0 0.817878 5.811689 10.914939 23 6 0 2.013770 5.303431 10.398944 24 6 0 2.264820 5.364321 9.025750 25 6 0 1.323506 5.925067 8.179362 26 6 0 0.066498 9.650689 2.727067 27 6 0 1.175792 9.299307 1.962189 28 6 0 1.278323 9.739982 0.654534 29 6 0 0.313163 10.529157 0.055917 30 6 0 -0.798743 10.887126 0.807614 31 6 0 -0.898471 10.445638 2.113515 32 1 0 4.014109 11.838656 6.100852 33 1 0 0.844464 12.606678 3.517239 34 1 0 0.922081 7.982240 5.321106 35 1 0 -2.207823 8.970845 4.138291 36 1 0 -2.743224 7.005198 8.934112 37 1 0 -1.027540 6.784347 10.475247 38 1 0 0.628417 5.772107 11.981176 39 1 0 3.192607 4.970546 8.627372 40 1 0 1.512941 5.967257 7.114073 41 1 0 1.952788 8.684020 2.394455 42 1 0 0.432514 10.852800 -0.970793 43 1 0 -1.588970 11.502880 0.395271 44 1 0 -0.928848 11.082239 4.836473 45 1 0 -0.243744 10.104465 6.143916 46 1 0 -0.480493 6.499500 3.616464 47 1 0 -2.253834 6.508282 3.627321 48 1 0 -1.373912 7.424031 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912599 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649895 4.233975 4.798171 0.000000 5 N 5.478346 3.878234 5.597860 2.844132 0.000000 6 N 5.966929 5.181422 6.203059 3.087249 1.352380 7 N 7.662303 5.333610 5.655875 4.496122 2.188510 8 N 2.551514 5.245228 7.419558 2.769258 4.370992 9 N 9.342702 12.664012 13.174812 9.013436 10.137353 10 C 7.245804 5.847608 6.185641 4.064757 2.084074 11 C 6.630815 4.027312 5.250102 3.809350 1.344015 12 C 4.116643 2.997533 5.824504 2.421399 1.448513 13 C 4.044732 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994304 5.875191 2.438406 3.848747 15 C 3.698690 3.805794 5.595821 2.957752 5.055971 16 C 1.735132 4.216576 7.166718 2.940513 4.274555 17 C 1.718676 6.329081 9.533680 4.990696 5.948574 18 C 2.540310 6.336587 8.793460 4.088606 5.349912 19 C 8.188291 11.553488 12.277544 7.984608 9.145295 20 C 3.985199 7.619489 9.496117 4.762896 6.048655 21 C 4.700393 8.699374 10.845643 6.079213 7.033761 22 C 6.072947 9.922681 11.644800 6.964012 7.935994 23 C 6.758912 10.192080 11.232519 6.768062 7.978584 24 C 6.291656 9.293161 9.936079 5.616472 7.124715 25 C 4.977408 7.977656 8.996438 4.482283 6.110437 26 C 5.272019 2.370511 3.620361 2.359419 3.015915 27 C 6.427143 3.618994 2.345918 2.652814 3.658459 28 C 7.589511 4.071031 1.345600 4.035726 4.671490 29 C 7.833576 3.614200 2.349418 4.946731 5.143866 30 C 6.920614 2.343969 3.605362 4.795836 4.706535 31 C 5.607244 1.357382 4.059424 3.682316 3.678115 32 H 8.031467 6.921870 6.834332 4.789875 3.126075 33 H 6.815812 3.428452 5.047722 4.298618 2.133718 34 H 4.126721 4.773930 5.744287 0.976756 3.226565 35 H 2.845944 2.276814 6.219223 3.354607 4.119404 36 H 2.454163 7.241805 10.612195 6.053624 6.876717 37 H 4.424174 8.704508 11.368487 6.578855 7.285098 38 H 6.770029 10.780651 12.690447 7.983549 8.781575 39 H 7.115367 9.736188 9.779953 5.803438 7.450146 40 H 4.918853 7.365159 7.991770 3.636789 5.617890 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865251 4.503370 2.589682 5.989543 6.111281 43 H 7.355783 2.554364 4.505760 5.762298 5.433478 44 H 4.185655 2.295045 6.138838 3.358725 2.074192 45 H 3.534347 3.822507 6.767259 2.725054 2.042799 46 H 4.195652 4.643419 5.469957 2.619018 5.176614 47 H 3.435500 4.390282 6.570782 3.937692 5.960501 48 H 4.593119 3.474833 4.882228 3.363347 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436811 6.424552 0.000000 9 N 9.142692 11.224960 7.628818 0.000000 10 C 1.317460 1.358414 5.728648 9.908207 0.000000 11 C 2.200894 1.318890 5.661471 11.305694 2.087221 12 C 2.438190 3.602627 3.365130 10.020821 3.475684 13 C 3.302984 4.416525 2.969016 10.004187 4.296506 14 C 4.613320 5.899416 2.476918 10.046569 5.731518 15 C 5.742061 6.935330 3.180486 10.373906 6.785918 16 C 4.721751 6.437771 1.300355 8.885933 5.991416 17 C 6.056111 8.061191 2.302756 7.749728 7.368540 18 C 5.252269 7.373503 1.381613 6.857546 6.554328 19 C 8.217002 10.357863 6.488715 1.157267 9.068112 20 C 5.625553 7.859892 2.467325 5.383989 6.844056 21 C 6.528473 8.775529 3.729650 4.825812 7.701837 22 C 7.243628 9.488773 4.874543 3.504942 8.308129 23 C 7.164703 9.371568 5.086822 2.591443 8.136703 24 C 6.349285 8.516851 4.253990 3.506255 7.324963 25 C 5.527264 7.722142 2.875682 4.827685 6.637670 26 C 4.031312 4.377951 4.429002 11.343440 4.664801 27 C 4.406039 4.487625 5.191670 11.523258 4.790822 28 C 5.488861 5.064305 6.537642 12.839364 5.638477 29 C 6.178743 5.521612 7.207365 13.921167 6.310860 30 C 5.918392 5.428861 6.683417 13.782412 6.215434 31 C 4.911759 4.875578 5.357618 12.558057 5.440462 32 H 2.098082 2.150770 6.349071 9.607347 1.080977 33 H 3.229779 2.145388 6.157775 12.253263 3.146329 34 H 3.235881 5.018496 1.929501 8.155138 4.373618 35 H 5.091605 6.135384 3.316866 10.938078 6.148664 36 H 6.929969 8.955675 3.345055 7.701092 8.226961 37 H 6.898064 9.097844 4.065629 5.629532 8.095638 38 H 8.071076 10.295243 5.830995 3.486234 9.102889 39 H 6.606469 8.662537 4.894171 3.488738 7.462083 40 H 5.122276 7.213130 2.531138 5.640913 6.210993 41 H 4.199280 4.553897 4.943583 10.726035 4.595095 42 H 7.124697 6.246291 8.280078 14.923851 7.134938 43 H 6.711390 6.097370 7.438468 14.687994 6.981578 44 H 3.264293 3.957654 4.076515 10.949329 4.120785 45 H 2.522148 4.181758 2.755630 9.193604 3.747490 46 H 5.637464 6.960726 3.005686 9.656617 6.664930 47 H 6.639164 7.924166 3.473311 10.550688 7.744964 48 H 6.092317 6.951996 4.187291 11.338675 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387875 1.551793 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895756 3.918994 2.562196 1.535135 0.000000 16 C 5.460969 2.976560 2.526618 1.506870 2.481707 17 C 7.237173 4.808365 4.825884 3.916767 4.665659 18 C 6.682252 4.390946 4.276525 3.673137 4.351137 19 C 10.351924 8.950606 8.926299 8.920866 9.277175 20 C 7.385800 5.362755 5.287019 4.937538 5.489081 21 C 8.364002 6.396539 6.524321 6.143588 6.775149 22 C 9.235676 7.470964 7.588840 7.340808 7.892291 23 C 9.235490 7.660073 7.623384 7.539375 7.942139 24 C 8.358898 6.822854 6.598872 6.600133 6.884968 25 C 7.391434 5.631145 5.347256 5.240381 5.574341 26 C 3.311995 2.515356 1.525467 2.537235 2.998609 27 C 3.731038 3.582970 2.536059 3.621109 3.663298 28 C 4.390877 4.718159 3.805955 4.763975 4.653398 29 C 4.696745 5.075495 4.348072 5.118546 5.093794 30 C 4.365326 4.385766 3.844212 4.417135 4.636444 31 C 3.675488 3.103685 2.557339 3.122549 3.616539 32 H 3.130745 4.462273 5.222131 6.634953 7.636031 33 H 1.080389 2.862037 3.592700 4.875949 5.919935 34 H 4.384466 2.659771 1.930755 2.487761 3.083553 35 H 4.915120 2.739740 2.163999 1.091829 2.153636 36 H 8.160491 5.769463 5.885363 4.952579 5.662274 37 H 8.605962 6.548386 6.812607 6.305923 7.047810 38 H 10.068577 8.329348 8.548133 8.269999 8.869712 39 H 8.607429 7.279373 6.940876 7.076524 7.227945 40 H 6.849113 5.148810 4.635134 4.618616 4.803467 41 H 4.020806 3.828562 2.732591 3.865132 3.816869 42 H 5.526919 6.122381 5.430866 6.168568 6.056901 43 H 5.009396 5.062145 4.689651 5.088550 5.347402 44 H 2.724523 1.089772 2.184637 2.815755 4.227362 45 H 3.298828 1.089333 2.176865 2.736184 4.181810 46 H 6.072197 4.220915 2.782430 2.168840 1.091215 47 H 6.848090 4.711702 3.512104 2.171720 1.091911 48 H 5.883362 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501068 3.716758 1.398980 22 C 5.973234 4.402500 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254576 5.763592 10.293900 6.770144 27 C 4.878026 7.244879 6.564947 10.538136 7.382439 28 C 6.127616 8.532008 7.913568 11.874378 8.759856 29 C 6.575957 8.988995 8.555620 12.916945 9.552386 30 C 5.869606 8.217456 7.963347 12.727857 9.094799 31 C 4.530671 6.859865 6.611976 11.483298 7.765742 32 H 6.776097 7.968580 7.066412 8.861400 7.144850 33 H 5.741010 7.650169 7.229978 11.269652 8.082852 34 H 2.448335 4.198270 3.183706 7.098946 3.787535 35 H 2.120209 4.266230 4.331741 9.798994 5.703154 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742287 2.723914 4.581859 2.158092 38 H 6.859417 5.066813 4.644552 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590884 2.147741 41 H 4.900822 7.148288 6.294729 9.783824 6.925959 42 H 7.639238 10.054334 9.631250 13.935239 10.622323 43 H 6.509880 8.772614 8.658956 13.615407 9.865338 44 H 3.390308 5.162770 5.012906 9.863228 6.125606 45 H 2.567132 3.953405 3.546068 8.109806 4.479584 46 H 2.769494 4.793364 4.199238 8.596856 5.102574 47 H 2.685397 4.465276 4.391483 9.444816 5.586438 48 H 3.436861 5.699100 5.407456 10.257630 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034601 9.074346 9.030406 7.929627 6.722192 27 C 8.706907 9.614745 9.372730 8.158675 7.075349 28 C 10.087030 10.996337 10.732074 9.497202 8.436745 29 C 10.841942 11.850216 11.712322 10.532920 9.391955 30 C 10.317994 11.425040 11.449083 10.364581 9.136118 31 C 8.964105 10.093781 10.177022 9.143587 7.884621 32 H 7.911633 8.349591 8.073669 7.316561 6.821297 33 H 9.087914 10.044827 10.102602 9.209389 8.161422 34 H 5.111326 6.001094 5.843992 4.730839 3.544395 35 H 6.797343 8.065860 8.394496 7.543130 6.170682 36 H 2.929072 4.246126 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269352 9.062945 8.689301 7.422388 6.439952 42 H 11.918755 12.916344 12.750168 11.550395 10.430809 43 H 11.041105 12.200246 12.307980 11.270260 10.009326 44 H 7.080207 8.232710 8.543694 7.774583 6.545566 45 H 5.411005 6.505201 6.800851 6.088254 4.905782 46 H 6.455758 7.444904 7.324887 6.171365 4.940084 47 H 6.781059 7.939146 8.094381 7.132315 5.818813 48 H 7.837396 8.942186 8.944721 7.837478 6.554484 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635003 5.624310 6.446032 7.207845 7.217154 33 H 3.157131 3.669696 4.074465 4.071747 3.605420 34 H 3.200748 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092804 36 H 7.308937 8.320416 9.602255 10.029064 9.213595 37 H 8.333495 9.146139 10.511860 11.152736 10.504678 38 H 10.049761 10.635829 12.019120 12.842925 12.371285 39 H 8.154134 8.199413 9.485681 10.614104 10.587039 40 H 5.908105 6.144765 7.484260 8.489286 8.325889 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983700 4.915473 4.970131 4.035678 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649496 4.729396 5.435579 5.219404 47 H 4.008631 4.724915 5.635378 5.959181 5.407616 48 H 2.672429 3.194764 3.928535 4.238827 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478641 0.000000 33 H 3.111005 4.160716 0.000000 34 H 4.435243 5.004057 4.964412 0.000000 35 H 2.826506 7.126600 4.787634 3.488939 0.000000 36 H 7.858771 8.777882 8.578496 5.238596 5.210597 37 H 9.129090 8.372550 9.263790 5.639250 6.806678 38 H 11.024700 9.101876 10.881005 7.023351 8.932359 39 H 9.441604 7.364041 9.483551 5.015674 8.082010 40 H 7.132769 6.461872 7.580633 2.761160 5.632132 41 H 3.363317 5.285655 4.228034 3.181217 4.520390 42 H 3.383823 7.987984 4.836137 6.933093 6.051105 43 H 2.132349 8.003805 4.109337 6.554703 4.561181 44 H 2.796548 5.157872 2.684944 3.642911 2.565388 45 H 4.097462 4.597672 3.787439 2.557343 3.027413 46 H 4.243296 7.408118 6.250038 2.659236 3.059987 47 H 4.430733 8.591761 6.841199 3.889460 2.515437 48 H 3.071871 7.889224 5.747735 3.759639 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316774 0.000000 38 H 4.708829 2.456551 0.000000 39 H 6.282355 4.951177 4.297158 0.000000 40 H 4.743923 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819882 10.106356 7.360455 5.463430 42 H 11.090378 12.235028 13.914213 11.590677 9.507940 43 H 9.719735 11.143863 13.114563 11.545664 9.241606 44 H 6.058454 7.090655 9.037110 8.289155 6.108424 45 H 4.861898 5.513434 7.321448 6.658317 4.598222 46 H 5.801126 6.886458 8.469191 6.398325 4.060829 47 H 5.352426 6.962335 8.867707 7.551746 5.161274 48 H 6.692324 8.111157 9.929698 8.105122 5.719179 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969111 4.509653 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490887 6.389658 6.052984 4.763500 4.409063 47 H 4.893819 6.872696 5.986167 4.913117 4.827654 48 H 3.557318 5.134214 4.548548 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753347459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000032 -0.000000 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2411 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3341 932. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000088 0.000000401 0.000000062 2 9 0.000000341 0.000000805 0.000000445 3 9 -0.000000067 0.000000581 0.000000086 4 8 -0.000000061 0.000000040 -0.000000128 5 7 0.000000613 -0.000000093 0.000000296 6 7 0.000000418 -0.000000530 0.000000299 7 7 0.000000544 -0.000000159 0.000000413 8 7 -0.000000179 -0.000000163 -0.000000096 9 7 -0.000000416 -0.000001702 -0.000000758 10 6 0.000000433 -0.000000549 0.000000473 11 6 0.000000595 0.000000180 0.000000830 12 6 0.000000276 0.000000133 0.000000388 13 6 0.000000176 0.000000262 0.000000264 14 6 -0.000000161 0.000000313 -0.000000030 15 6 -0.000000287 0.000000692 -0.000000173 16 6 0.000000020 0.000000320 0.000000078 17 6 -0.000000221 0.000000022 -0.000000107 18 6 -0.000000119 -0.000000097 -0.000000495 19 6 -0.000000689 -0.000001242 -0.000000962 20 6 -0.000000284 -0.000000511 -0.000000252 21 6 -0.000000235 -0.000000717 -0.000000241 22 6 -0.000000166 -0.000001079 -0.000000507 23 6 -0.000000267 -0.000001171 -0.000000504 24 6 -0.000000373 -0.000000906 -0.000000434 25 6 -0.000000190 -0.000000639 -0.000000534 26 6 0.000000053 0.000000508 0.000000212 27 6 0.000000079 0.000000423 0.000000021 28 6 0.000000090 0.000000621 0.000000155 29 6 0.000000089 0.000000920 0.000000355 30 6 0.000000273 0.000000957 0.000000411 31 6 0.000000099 0.000000821 0.000000359 32 1 0.000000600 -0.000000726 0.000000408 33 1 0.000000620 0.000000233 0.000000709 34 1 -0.000000197 -0.000000061 -0.000000116 35 1 0.000000019 0.000000682 0.000000113 36 1 -0.000000134 -0.000000066 -0.000000156 37 1 -0.000000109 -0.000000643 -0.000000258 38 1 -0.000000264 -0.000001150 -0.000000488 39 1 -0.000000492 -0.000000958 -0.000000697 40 1 -0.000000375 -0.000000436 -0.000000447 41 1 -0.000000078 0.000000230 -0.000000019 42 1 0.000000169 0.000001049 0.000000386 43 1 0.000000334 0.000001157 0.000000573 44 1 0.000000411 0.000000289 0.000000455 45 1 0.000000257 0.000000007 0.000000286 46 1 -0.000000375 0.000000423 -0.000000295 47 1 -0.000000388 0.000000735 -0.000000252 48 1 -0.000000291 0.000000794 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001702 RMS 0.000000496 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 0.000000070 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 36 100 DE= -1.46D-11 DEPred=-1.88D-11 R= 7.75D-01 Trust test= 7.75D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00276 0.00304 0.00394 0.00497 0.00639 Eigenvalues --- 0.00865 0.00999 0.01250 0.01497 0.01652 Eigenvalues --- 0.01816 0.01902 0.02015 0.02106 0.02125 Eigenvalues --- 0.02175 0.02188 0.02215 0.02217 0.02231 Eigenvalues --- 0.02235 0.02238 0.02261 0.02264 0.02273 Eigenvalues --- 0.02290 0.02300 0.02316 0.02357 0.02460 Eigenvalues --- 0.02537 0.02574 0.02820 0.03302 0.04427 Eigenvalues --- 0.04828 0.05004 0.05185 0.05411 0.05540 Eigenvalues --- 0.05615 0.05927 0.06696 0.06906 0.07322 Eigenvalues --- 0.07960 0.08500 0.08672 0.09609 0.12643 Eigenvalues --- 0.15200 0.15507 0.15760 0.15902 0.15969 Eigenvalues --- 0.15976 0.15997 0.16000 0.16004 0.16014 Eigenvalues --- 0.16034 0.16041 0.16304 0.17317 0.17847 Eigenvalues --- 0.18935 0.19226 0.20206 0.21960 0.22036 Eigenvalues --- 0.22356 0.22738 0.23060 0.23332 0.23494 Eigenvalues --- 0.23797 0.24153 0.24561 0.24836 0.24962 Eigenvalues --- 0.25006 0.25177 0.25771 0.26017 0.26793 Eigenvalues --- 0.27671 0.29251 0.29599 0.30336 0.30879 Eigenvalues --- 0.32958 0.33773 0.34177 0.34551 0.34701 Eigenvalues --- 0.34733 0.34938 0.35016 0.35183 0.35512 Eigenvalues --- 0.35536 0.35568 0.35600 0.35609 0.35682 Eigenvalues --- 0.35825 0.36045 0.36073 0.36345 0.36631 Eigenvalues --- 0.38579 0.40163 0.40464 0.42353 0.42725 Eigenvalues --- 0.43344 0.43716 0.45330 0.46092 0.46253 Eigenvalues --- 0.46820 0.47291 0.47569 0.47590 0.47943 Eigenvalues --- 0.48494 0.49148 0.50046 0.51415 0.51908 Eigenvalues --- 0.52465 0.53058 0.54016 0.55580 0.59910 Eigenvalues --- 0.63889 0.67271 1.30522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.06808316D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75879795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 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0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 -0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 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0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01243 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 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 0.000030 0.000004 NO Predicted change in Energy=-3.584280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977012 7.926760 6.671595 2 9 0 -1.995456 10.816308 2.821832 3 9 0 2.361772 9.384824 -0.060057 4 8 0 1.085299 8.420423 4.463547 5 7 0 1.126597 11.194107 5.091334 6 7 0 2.136284 10.915668 5.946866 7 7 0 2.712298 12.610455 4.572599 8 7 0 -0.491014 7.381823 6.489714 9 7 0 3.766929 4.254429 11.993186 10 6 0 3.059212 11.788197 5.596724 11 6 0 1.491609 12.203761 4.282791 12 6 0 -0.102497 10.427927 5.113354 13 6 0 -0.055449 9.191595 4.176693 14 6 0 -1.349965 8.337170 4.372017 15 6 0 -1.364808 7.114932 3.443281 16 6 0 -1.476351 7.878741 5.801887 17 6 0 -2.193036 7.230511 8.033382 18 6 0 -0.873617 7.014391 7.765435 19 6 0 2.984400 4.723167 11.281007 20 6 0 0.121733 6.432062 8.682930 21 6 0 -0.114341 6.373221 10.060592 22 6 0 0.817849 5.811648 10.914941 23 6 0 2.013764 5.303432 10.398955 24 6 0 2.264835 5.364361 9.025766 25 6 0 1.323522 5.925104 8.179376 26 6 0 0.066501 9.650687 2.727068 27 6 0 1.175790 9.299298 1.962185 28 6 0 1.278318 9.739975 0.654530 29 6 0 0.313160 10.529157 0.055919 30 6 0 -0.798740 10.887132 0.807621 31 6 0 -0.898465 10.445643 2.113522 32 1 0 4.014146 11.838650 6.100774 33 1 0 0.844420 12.606716 3.517275 34 1 0 0.922083 7.982228 5.321101 35 1 0 -2.207818 8.970852 4.138295 36 1 0 -2.743230 7.005198 8.934111 37 1 0 -1.027584 6.784270 10.475242 38 1 0 0.628371 5.772034 11.981173 39 1 0 3.192639 4.970620 8.627395 40 1 0 1.512975 5.967325 7.114091 41 1 0 1.952784 8.684006 2.394446 42 1 0 0.432509 10.852801 -0.970791 43 1 0 -1.588965 11.502892 0.395283 44 1 0 -0.928836 11.082230 4.836489 45 1 0 -0.243714 10.104454 6.143921 46 1 0 -0.480502 6.499497 3.616465 47 1 0 -2.253843 6.508290 3.627323 48 1 0 -1.373916 7.424033 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912597 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649898 4.233975 4.798171 0.000000 5 N 5.478356 3.878220 5.597856 2.844143 0.000000 6 N 5.966959 5.181408 6.203019 3.087241 1.352380 7 N 7.662312 5.333582 5.655887 4.496153 2.188510 8 N 2.551514 5.245226 7.419562 2.769261 4.371001 9 N 9.342703 12.664008 13.174828 9.013441 10.137360 10 C 7.245829 5.847586 6.185612 4.064766 2.084073 11 C 6.630814 4.027288 5.250135 3.809385 1.344015 12 C 4.116648 2.997533 5.824505 2.421400 1.448513 13 C 4.044734 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994304 5.875190 2.438405 3.848749 15 C 3.698686 3.805799 5.595819 2.957748 5.055972 16 C 1.735132 4.216574 7.166719 2.940514 4.274562 17 C 1.718676 6.329079 9.533682 4.990700 5.948589 18 C 2.540310 6.336585 8.793465 4.088611 5.349925 19 C 8.188292 11.553483 12.277558 7.984613 9.145302 20 C 3.985199 7.619486 9.496125 4.762902 6.048668 21 C 4.700390 8.699383 10.845664 6.079234 7.033804 22 C 6.072945 9.922688 11.644821 6.964031 7.936031 23 C 6.758913 10.192077 11.232532 6.768068 7.978593 24 C 6.291659 9.293148 9.936080 5.616463 7.124695 25 C 4.977412 7.977642 8.996437 4.482271 6.110415 26 C 5.272019 2.370511 3.620362 2.359419 3.015908 27 C 6.427143 3.618994 2.345918 2.652814 3.658455 28 C 7.589510 4.071031 1.345600 4.035726 4.671483 29 C 7.833574 3.614200 2.349418 4.946731 5.143855 30 C 6.920611 2.343969 3.605362 4.795836 4.706522 31 C 5.607242 1.357382 4.059424 3.682316 3.678102 32 H 8.031501 6.921846 6.834284 4.789878 3.126075 33 H 6.815796 3.428425 5.047796 4.298663 2.133718 34 H 4.126724 4.773928 5.744288 0.976756 3.226575 35 H 2.845944 2.276814 6.219219 3.354606 4.119402 36 H 2.454162 7.241801 10.612197 6.053630 6.876733 37 H 4.424170 8.704527 11.368515 6.578886 7.285164 38 H 6.770026 10.780663 12.690475 7.983574 8.781628 39 H 7.115372 9.736167 9.779946 5.803417 7.450104 40 H 4.918859 7.365136 7.991756 3.636755 5.617837 41 H 6.570412 4.507546 2.585150 2.259023 3.775764 42 H 8.865248 4.503370 2.589682 5.989543 6.111269 43 H 7.355779 2.554364 4.505760 5.762298 5.433463 44 H 4.185645 2.295046 6.138848 3.358726 2.074190 45 H 3.534362 3.822514 6.767257 2.725049 2.042801 46 H 4.195648 4.643424 5.469959 2.619014 5.176617 47 H 3.435494 4.390285 6.570778 3.937689 5.960503 48 H 4.593115 3.474840 4.882224 3.363341 5.265610 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436828 6.424573 0.000000 9 N 9.142708 11.224997 7.628819 0.000000 10 C 1.317460 1.358414 5.728671 9.908243 0.000000 11 C 2.200894 1.318890 5.661484 11.305714 2.087221 12 C 2.438191 3.602626 3.365125 10.020810 3.475685 13 C 3.302974 4.416534 2.969017 10.004187 4.296504 14 C 4.613321 5.899422 2.476919 10.046572 5.731521 15 C 5.742054 6.935339 3.180488 10.373914 6.785918 16 C 4.721766 6.437783 1.300355 8.885934 5.991433 17 C 6.056149 8.061211 2.302756 7.749729 7.368576 18 C 5.252301 7.373529 1.381613 6.857547 6.554363 19 C 8.217021 10.357900 6.488716 1.157267 9.068149 20 C 5.625583 7.859923 2.467326 5.383989 6.844095 21 C 6.528543 8.775594 3.729655 4.825812 7.701917 22 C 7.243692 9.488837 4.874546 3.504942 8.308206 23 C 7.164726 9.371604 5.086824 2.591442 8.136742 24 C 6.349264 8.516854 4.253988 3.506255 7.324960 25 C 5.527242 7.722140 2.875678 4.827685 6.637663 26 C 4.031287 4.377950 4.429004 11.343444 4.664782 27 C 4.406005 4.487636 5.191674 11.523268 4.790800 28 C 5.488823 5.064308 6.537645 12.839375 5.638446 29 C 6.178708 5.521600 7.207367 13.921175 6.310824 30 C 5.918362 5.428838 6.683418 13.782415 6.215401 31 C 4.911736 4.875559 5.357618 12.558057 5.440436 32 H 2.098082 2.150770 6.349098 9.607396 1.080977 33 H 3.229779 2.145388 6.157784 12.253279 3.146329 34 H 3.235882 5.018526 1.929505 8.155143 4.373635 35 H 5.091607 6.135379 3.316867 10.938079 6.148663 36 H 6.930012 8.955695 3.345055 7.701094 8.227002 37 H 6.898166 9.097931 4.065637 5.629530 8.095747 38 H 8.071161 10.295326 5.831000 3.486233 9.102989 39 H 6.606415 8.662515 4.894167 3.488738 7.462046 40 H 5.122210 7.213095 2.531131 5.640912 6.210943 41 H 4.199247 4.553922 4.943587 10.726048 4.595080 42 H 7.124660 6.246276 8.280080 14.923860 7.134899 43 H 6.711362 6.097338 7.438468 14.687995 6.981542 44 H 3.264297 3.957646 4.076500 10.949310 4.120785 45 H 2.522159 4.181758 2.755622 9.193583 3.747497 46 H 5.637455 6.960745 3.005689 9.656628 6.664934 47 H 6.639163 7.924174 3.473314 10.550699 7.744967 48 H 6.092302 6.952000 4.187293 11.338683 6.995584 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387889 1.551793 0.000000 14 C 4.799274 2.544999 1.563318 0.000000 15 C 5.895768 3.918993 2.562195 1.535135 0.000000 16 C 5.460974 2.976558 2.526619 1.506870 2.481707 17 C 7.237179 4.808367 4.825886 3.916766 4.665657 18 C 6.682265 4.390944 4.276527 3.673137 4.351137 19 C 10.351944 8.950596 8.926299 8.920868 9.277182 20 C 7.385817 5.362750 5.287021 4.937540 5.489084 21 C 8.364045 6.396557 6.524336 6.143594 6.775147 22 C 9.235718 7.470976 7.588852 7.340813 7.892291 23 C 9.235510 7.660064 7.623384 7.539377 7.942146 24 C 8.358892 6.822824 6.598859 6.600133 6.884980 25 C 7.391425 5.631113 5.347242 5.240379 5.574353 26 C 3.312008 2.515357 1.525467 2.537235 2.998610 27 C 3.731067 3.582971 2.536060 3.621108 3.663297 28 C 4.390901 4.718160 3.805955 4.763974 4.653397 29 C 4.696753 5.075497 4.348072 5.118545 5.093794 30 C 4.365319 4.385767 3.844213 4.417134 4.636446 31 C 3.675481 3.103686 2.557340 3.122549 3.616541 32 H 3.130745 4.462274 5.222125 6.634956 7.636028 33 H 1.080389 2.862035 3.592722 4.875955 5.919955 34 H 4.384494 2.659768 1.930753 2.487760 3.083551 35 H 4.915114 2.739742 2.163999 1.091829 2.153636 36 H 8.160496 5.769465 5.885365 4.952578 5.662270 37 H 8.606025 6.548424 6.812633 6.305932 7.047804 38 H 10.068634 8.329373 8.548153 8.270006 8.869710 39 H 8.607405 7.279327 6.940854 7.076521 7.227962 40 H 6.849078 5.148754 4.635103 4.618611 4.803487 41 H 4.020846 3.828563 2.732591 3.865131 3.816866 42 H 5.526926 6.122383 5.430866 6.168567 6.056901 43 H 5.009378 5.062147 4.689651 5.088549 5.347404 44 H 2.724512 1.089772 2.184636 2.815748 4.227358 45 H 3.298824 1.089333 2.176865 2.736189 4.181813 46 H 6.072219 4.220914 2.782429 2.168840 1.091215 47 H 6.848098 4.711702 3.512103 2.171720 1.091911 48 H 5.883373 4.244957 2.833853 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473644 4.226723 0.000000 21 C 4.717863 3.027457 2.501069 3.716758 1.398980 22 C 5.973237 4.402497 3.771875 2.452088 2.418960 23 C 6.320297 5.196799 4.266119 1.434175 2.792548 24 C 5.541839 4.933554 3.763099 2.452553 2.418762 25 C 4.160342 3.753875 2.487029 3.717968 1.398167 26 C 3.869715 6.254577 5.763594 10.293904 6.770147 27 C 4.878027 7.244882 6.564951 10.538145 7.382445 28 C 6.127616 8.532009 7.913571 11.874388 8.759862 29 C 6.575957 8.988994 8.555622 12.916952 9.552390 30 C 5.869605 8.217455 7.963347 12.727860 9.094801 31 C 4.530670 6.859864 6.611976 11.483299 7.765742 32 H 6.776117 7.968627 7.066456 8.861449 7.144900 33 H 5.741009 7.650160 7.229981 11.269667 8.082860 34 H 2.448336 4.198275 3.183711 7.098951 3.787541 35 H 2.120210 4.266229 4.331741 9.798995 5.703154 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820737 2.742277 2.723915 4.581858 2.158092 38 H 6.859420 5.066808 4.644552 2.672308 3.401577 39 H 6.183860 5.870728 4.631891 2.673248 3.401376 40 H 3.783050 4.021847 2.686339 4.590883 2.147741 41 H 4.900824 7.148292 6.294735 9.783836 6.925968 42 H 7.639237 10.054333 9.631252 13.935248 10.622328 43 H 6.509879 8.772611 8.658955 13.615408 9.865338 44 H 3.390296 5.162757 5.012892 9.863209 6.125590 45 H 2.567135 3.953413 3.546065 8.109785 4.479574 46 H 2.769494 4.793361 4.199239 8.596866 5.102577 47 H 2.685397 4.465272 4.391484 9.444826 5.586441 48 H 3.436861 5.699097 5.407456 10.257637 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034616 9.074360 9.030410 7.929619 6.722182 27 C 8.706926 9.614763 9.372739 8.158672 7.075343 28 C 10.087048 10.996355 10.732083 9.497200 8.436741 29 C 10.841958 11.850231 11.712329 10.532916 9.391948 30 C 10.318006 11.425052 11.449085 10.364574 9.136109 31 C 8.964117 10.093791 10.177023 9.143577 7.884610 32 H 7.911730 8.349687 8.073720 7.316562 6.821294 33 H 9.087942 10.044856 10.102616 9.209384 8.161413 34 H 5.111345 6.001111 5.843998 4.730830 3.544382 35 H 6.797348 8.065865 8.394497 7.543128 6.170679 36 H 2.929063 4.246120 5.260300 5.270812 4.274892 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269373 9.062966 8.689313 7.422387 6.439948 42 H 11.918771 12.916360 12.750176 11.550391 10.430803 43 H 11.041116 12.200255 12.307981 11.270252 10.009316 44 H 7.080213 8.232710 8.543677 7.774548 6.545529 45 H 5.411021 6.505208 6.800833 6.088212 4.905738 46 H 6.455756 7.444904 7.324895 6.171381 4.940100 47 H 6.781051 7.939142 8.094389 7.132335 5.818834 48 H 7.837396 8.942188 8.944727 7.837489 6.554494 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634977 5.624276 6.445988 7.207797 7.217113 33 H 3.157165 3.669758 4.074528 4.071790 3.605435 34 H 3.200747 3.616816 4.999347 5.880458 5.636594 35 H 2.761569 4.036352 4.988118 5.044744 4.092801 36 H 7.308938 8.320419 9.602256 10.029063 9.213592 37 H 8.333520 9.146166 10.511887 11.152760 10.504700 38 H 10.049781 10.635854 12.019145 12.842947 12.371303 39 H 8.154116 8.199400 9.485671 10.614091 10.587024 40 H 5.908081 6.144744 7.484243 8.489268 8.325869 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736726 3.983707 4.915482 4.970141 4.035686 45 H 3.460784 4.488896 5.708138 6.128153 5.421875 46 H 3.319674 3.649498 4.729398 5.435582 5.219408 47 H 4.008631 4.724913 5.635376 5.959179 5.407616 48 H 2.672430 3.194760 3.928532 4.238826 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478610 0.000000 33 H 3.111014 4.160716 0.000000 34 H 4.435242 5.004071 4.964445 0.000000 35 H 2.826503 7.126600 4.787623 3.488938 0.000000 36 H 7.858769 8.777937 8.578482 5.238601 5.210596 37 H 9.129112 8.372679 9.263832 5.639279 6.806687 38 H 11.024717 9.101999 10.881045 7.023374 8.932365 39 H 9.441586 7.364001 9.483534 5.015654 8.082005 40 H 7.132746 6.461821 7.580605 2.761124 5.632126 41 H 3.363317 5.285627 4.228105 3.181218 4.520387 42 H 3.383823 7.987932 4.836179 6.933093 6.051101 43 H 2.132349 8.003762 4.109334 6.554702 4.561178 44 H 2.796554 5.157873 2.684925 3.642905 2.565383 45 H 4.097466 4.597680 3.787430 2.557334 3.027424 46 H 4.243300 7.408117 6.250070 2.659233 3.059987 47 H 4.430734 8.591763 6.841210 3.889458 2.515437 48 H 3.071875 7.889210 5.747759 3.759635 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316750 0.000000 38 H 4.708818 2.456550 0.000000 39 H 6.282366 4.951177 4.297158 0.000000 40 H 4.743936 4.291756 4.950672 2.470785 0.000000 41 H 8.224242 8.819912 10.106384 7.360443 5.463409 42 H 11.090376 12.235051 13.914235 11.590666 9.507924 43 H 9.719731 11.143882 13.114578 11.545648 9.241587 44 H 6.058442 7.090679 9.037122 8.289106 6.108368 45 H 4.861906 5.513475 7.321469 6.658259 4.598155 46 H 5.801123 6.886451 8.469188 6.398347 4.060855 47 H 5.352421 6.962317 8.867696 7.551775 5.161309 48 H 6.692321 8.111154 9.929697 8.105137 5.719194 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474235 5.969121 4.509661 0.000000 45 H 4.571743 7.185850 6.067303 1.770541 0.000000 46 H 3.490887 6.389661 6.052988 4.763496 4.409061 47 H 4.893817 6.872694 5.986168 4.913111 4.827658 48 H 3.557313 5.134213 4.548551 4.419580 4.743743 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724437 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4748082048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000023 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2858 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000029 0.000000325 -0.000000051 2 9 0.000000281 0.000000828 0.000000447 3 9 0.000000016 0.000000572 0.000000024 4 8 -0.000000029 -0.000000006 0.000000020 5 7 0.000000220 -0.000000114 0.000000529 6 7 0.000000428 -0.000000154 0.000000378 7 7 0.000000843 -0.000000177 0.000000822 8 7 -0.000000155 -0.000000020 -0.000000112 9 7 -0.000000479 -0.000001663 -0.000000834 10 6 0.000000617 -0.000000562 0.000000367 11 6 0.000000567 -0.000000228 0.000000426 12 6 0.000000259 0.000000026 0.000000291 13 6 0.000000047 0.000000487 -0.000000005 14 6 -0.000000092 0.000000427 0.000000074 15 6 -0.000000308 0.000000661 -0.000000149 16 6 -0.000000246 0.000000309 -0.000000204 17 6 -0.000000104 -0.000000028 -0.000000173 18 6 -0.000000142 -0.000000217 -0.000000032 19 6 -0.000000405 -0.000001429 -0.000000693 20 6 -0.000000222 -0.000000497 -0.000000386 21 6 -0.000000173 -0.000000659 -0.000000404 22 6 -0.000000190 -0.000000990 -0.000000461 23 6 -0.000000438 -0.000001064 -0.000000583 24 6 -0.000000460 -0.000000915 -0.000000649 25 6 -0.000000378 -0.000000654 -0.000000416 26 6 0.000000100 0.000000470 0.000000190 27 6 -0.000000052 0.000000465 0.000000142 28 6 -0.000000057 0.000000657 0.000000299 29 6 0.000000192 0.000000902 0.000000278 30 6 0.000000229 0.000000963 0.000000423 31 6 0.000000296 0.000000696 0.000000462 32 1 0.000000533 -0.000000690 0.000000411 33 1 0.000000566 0.000000271 0.000000564 34 1 -0.000000004 -0.000000099 -0.000000102 35 1 0.000000018 0.000000635 0.000000182 36 1 -0.000000112 -0.000000081 -0.000000141 37 1 -0.000000125 -0.000000567 -0.000000224 38 1 -0.000000222 -0.000001103 -0.000000473 39 1 -0.000000488 -0.000001036 -0.000000691 40 1 -0.000000378 -0.000000491 -0.000000480 41 1 -0.000000086 0.000000259 -0.000000047 42 1 0.000000154 0.000001059 0.000000385 43 1 0.000000298 0.000001172 0.000000546 44 1 0.000000414 0.000000326 0.000000470 45 1 0.000000325 -0.000000006 0.000000259 46 1 -0.000000401 0.000000438 -0.000000318 47 1 -0.000000399 0.000000720 -0.000000246 48 1 -0.000000288 0.000000783 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001663 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000063 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 36 101 DE= 4.14D-11 DEPred=-3.58D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 Eigenvalues --- 0.00260 0.00286 0.00321 0.00403 0.00639 Eigenvalues --- 0.00862 0.00994 0.01242 0.01489 0.01651 Eigenvalues --- 0.01815 0.01901 0.02010 0.02106 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02217 0.02230 Eigenvalues --- 0.02234 0.02237 0.02260 0.02264 0.02273 Eigenvalues --- 0.02289 0.02299 0.02314 0.02351 0.02460 Eigenvalues --- 0.02535 0.02571 0.02838 0.03303 0.04439 Eigenvalues --- 0.04816 0.04959 0.05171 0.05413 0.05534 Eigenvalues --- 0.05613 0.05919 0.06694 0.06934 0.07274 Eigenvalues --- 0.07383 0.08491 0.08615 0.09591 0.12632 Eigenvalues --- 0.15188 0.15404 0.15721 0.15899 0.15965 Eigenvalues --- 0.15975 0.15997 0.16000 0.16004 0.16014 Eigenvalues --- 0.16034 0.16050 0.16272 0.17244 0.17744 Eigenvalues --- 0.18890 0.19287 0.20195 0.21849 0.22034 Eigenvalues --- 0.22315 0.22663 0.23064 0.23305 0.23503 Eigenvalues --- 0.23781 0.24158 0.24547 0.24816 0.24959 Eigenvalues --- 0.25005 0.25178 0.25765 0.26023 0.26778 Eigenvalues --- 0.27620 0.29200 0.29607 0.30353 0.30825 Eigenvalues --- 0.32934 0.33775 0.34134 0.34546 0.34692 Eigenvalues --- 0.34728 0.34938 0.35019 0.35196 0.35506 Eigenvalues --- 0.35538 0.35565 0.35600 0.35609 0.35682 Eigenvalues --- 0.35819 0.36049 0.36072 0.36334 0.36611 Eigenvalues --- 0.38673 0.40177 0.40735 0.42338 0.42734 Eigenvalues --- 0.43273 0.43739 0.45398 0.46090 0.46138 Eigenvalues --- 0.46812 0.47320 0.47560 0.47603 0.47955 Eigenvalues --- 0.48460 0.49040 0.50001 0.51433 0.52001 Eigenvalues --- 0.52467 0.53058 0.54050 0.55543 0.59923 Eigenvalues --- 0.63756 0.67289 1.30635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-9.34525223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52942 0.47058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 -0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 0.00000 -0.00000 2.06326 R26 2.06210 0.00000 -0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 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0.00000 3.14084 D97 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 -0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 -0.00000 -0.00000 -0.00000 3.13812 D100 0.00407 0.00000 -0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 -0.00000 0.00000 -3.12619 D102 0.01442 0.00000 0.00000 -0.00000 0.00000 0.01442 D103 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D105 -0.01243 -0.00000 -0.00000 0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 -0.00000 0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.651379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977009 7.926767 6.671597 2 9 0 -1.995462 10.816301 2.821825 3 9 0 2.361780 9.384832 -0.060051 4 8 0 1.085299 8.420431 4.463551 5 7 0 1.126588 11.194111 5.091339 6 7 0 2.136265 10.915679 5.946885 7 7 0 2.712296 12.610452 4.572608 8 7 0 -0.491013 7.381821 6.489712 9 7 0 3.766930 4.254417 11.993177 10 6 0 3.059197 11.788204 5.596744 11 6 0 1.491610 12.203756 4.282789 12 6 0 -0.102506 10.427930 5.113351 13 6 0 -0.055452 9.191597 4.176693 14 6 0 -1.349965 8.337168 4.372016 15 6 0 -1.364801 7.114928 3.443281 16 6 0 -1.476350 7.878741 5.801886 17 6 0 -2.193032 7.230518 8.033385 18 6 0 -0.873615 7.014394 7.765435 19 6 0 2.984401 4.723158 11.281000 20 6 0 0.121735 6.432063 8.682928 21 6 0 -0.114325 6.373246 10.060593 22 6 0 0.817865 5.811669 10.914941 23 6 0 2.013765 5.303427 10.398949 24 6 0 2.264824 5.364332 9.025757 25 6 0 1.323511 5.925079 8.179369 26 6 0 0.066501 9.650688 2.727068 27 6 0 1.175793 9.299303 1.962188 28 6 0 1.278323 9.739979 0.654532 29 6 0 0.313162 10.529157 0.055918 30 6 0 -0.798741 10.887128 0.807617 31 6 0 -0.898467 10.445639 2.113518 32 1 0 4.014126 11.838660 6.100805 33 1 0 0.844431 12.606704 3.517261 34 1 0 0.922083 7.982234 5.321103 35 1 0 -2.207819 8.970846 4.138291 36 1 0 -2.743224 7.005208 8.934115 37 1 0 -1.027557 6.784317 10.475246 38 1 0 0.628397 5.772075 11.981176 39 1 0 3.192617 4.970570 8.627381 40 1 0 1.512953 5.967281 7.114081 41 1 0 1.952788 8.684015 2.394451 42 1 0 0.432513 10.852799 -0.970792 43 1 0 -1.588968 11.502884 0.395276 44 1 0 -0.928844 11.082232 4.836482 45 1 0 -0.243728 10.104459 6.143919 46 1 0 -0.480492 6.499498 3.616468 47 1 0 -2.253834 6.508283 3.627323 48 1 0 -1.373909 7.424028 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912595 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649895 4.233975 4.798171 0.000000 5 N 5.478345 3.878225 5.597858 2.844139 0.000000 6 N 5.966940 5.181413 6.203034 3.087244 1.352380 7 N 7.662301 5.333592 5.655883 4.496142 2.188510 8 N 2.551514 5.245228 7.419561 2.769260 4.371000 9 N 9.342702 12.664011 13.174821 9.013440 10.137364 10 C 7.245812 5.847594 6.185622 4.064763 2.084073 11 C 6.630807 4.027297 5.250123 3.809372 1.344015 12 C 4.116639 2.997533 5.824505 2.421400 1.448513 13 C 4.044730 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994304 5.875190 2.438405 3.848748 15 C 3.698692 3.805798 5.595820 2.957749 5.055971 16 C 1.735132 4.216574 7.166719 2.940513 4.274558 17 C 1.718676 6.329077 9.533681 4.990697 5.948578 18 C 2.540310 6.336585 8.793462 4.088609 5.349919 19 C 8.188291 11.553487 12.277552 7.984612 9.145305 20 C 3.985199 7.619488 9.496122 4.762899 6.048665 21 C 4.700392 8.699378 10.845653 6.079223 7.033782 22 C 6.072946 9.922684 11.644810 6.964021 7.936015 23 C 6.758912 10.192080 11.232527 6.768066 7.978595 24 C 6.291657 9.293157 9.936082 5.616471 7.124714 25 C 4.977410 7.977651 8.996440 4.482280 6.110435 26 C 5.272018 2.370511 3.620362 2.359419 3.015911 27 C 6.427143 3.618994 2.345918 2.652814 3.658457 28 C 7.589510 4.071031 1.345600 4.035726 4.671485 29 C 7.833574 3.614200 2.349418 4.946731 5.143859 30 C 6.920610 2.343969 3.605362 4.795836 4.706527 31 C 5.607240 1.357382 4.059424 3.682316 3.678107 32 H 8.031481 6.921855 6.834301 4.789877 3.126075 33 H 6.815795 3.428435 5.047769 4.298647 2.133718 34 H 4.126722 4.773929 5.744287 0.976756 3.226573 35 H 2.845944 2.276814 6.219220 3.354606 4.119403 36 H 2.454162 7.241799 10.612196 6.053626 6.876720 37 H 4.424173 8.704515 11.368499 6.578869 7.285128 38 H 6.770028 10.780656 12.690460 7.983560 8.781601 39 H 7.115369 9.736181 9.779953 5.803431 7.450137 40 H 4.918856 7.365150 7.991767 3.636777 5.617875 41 H 6.570411 4.507546 2.585150 2.259023 3.775764 42 H 8.865248 4.503370 2.589682 5.989543 6.111274 43 H 7.355778 2.554364 4.505760 5.762298 5.433469 44 H 4.185641 2.295046 6.138844 3.358725 2.074191 45 H 3.534348 3.822512 6.767258 2.725051 2.042800 46 H 4.195654 4.643423 5.469959 2.619015 5.176615 47 H 3.435504 4.390285 6.570780 3.937689 5.960502 48 H 4.593120 3.474839 4.882226 3.363342 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436824 6.424568 0.000000 9 N 9.142710 11.224991 7.628818 0.000000 10 C 1.317460 1.358414 5.728665 9.908238 0.000000 11 C 2.200894 1.318890 5.661481 11.305714 2.087221 12 C 2.438190 3.602626 3.365129 10.020819 3.475684 13 C 3.302977 4.416531 2.969017 10.004188 4.296504 14 C 4.613321 5.899420 2.476918 10.046570 5.731520 15 C 5.742056 6.935336 3.180485 10.373906 6.785917 16 C 4.721759 6.437777 1.300355 8.885933 5.991425 17 C 6.056129 8.061198 2.302756 7.749728 7.368556 18 C 5.252288 7.373518 1.381613 6.857546 6.554349 19 C 8.217021 10.357894 6.488715 1.157267 9.068143 20 C 5.625574 7.859913 2.467326 5.383989 6.844082 21 C 6.528511 8.775563 3.729653 4.825812 7.701880 22 C 7.243665 9.488809 4.874545 3.504942 8.308173 23 C 7.164723 9.371596 5.086823 2.591442 8.136733 24 C 6.349286 8.516867 4.253989 3.506254 7.324977 25 C 5.527264 7.722154 2.875680 4.827685 6.637680 26 C 4.031296 4.377951 4.429004 11.343443 4.664789 27 C 4.406018 4.487632 5.191672 11.523264 4.790808 28 C 5.488837 5.064308 6.537644 12.839370 5.638457 29 C 6.178721 5.521605 7.207367 13.921172 6.310837 30 C 5.918373 5.428847 6.683418 13.782414 6.215413 31 C 4.911744 4.875566 5.357619 12.558058 5.440446 32 H 2.098082 2.150770 6.349090 9.607388 1.080977 33 H 3.229779 2.145388 6.157783 12.253280 3.146329 34 H 3.235884 5.018517 1.929504 8.155142 4.373631 35 H 5.091606 6.135381 3.316867 10.938079 6.148663 36 H 6.929988 8.955680 3.345055 7.701093 8.226979 37 H 6.898114 9.097884 4.065633 5.629531 8.095692 38 H 8.071121 10.295286 5.830997 3.486233 9.102942 39 H 6.606457 8.662546 4.894169 3.488738 7.462084 40 H 5.122257 7.213129 2.531135 5.640912 6.210984 41 H 4.199259 4.553913 4.943586 10.726042 4.595086 42 H 7.124674 6.246282 8.280080 14.923857 7.134914 43 H 6.711373 6.097350 7.438469 14.687996 6.981555 44 H 3.264296 3.957649 4.076507 10.949322 4.120785 45 H 2.522155 4.181758 2.755628 9.193596 3.747494 46 H 5.637457 6.960738 3.005685 9.656617 6.664932 47 H 6.639162 7.924171 3.473309 10.550688 7.744965 48 H 6.092307 6.952000 4.187290 11.338674 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387884 1.551793 0.000000 14 C 4.799272 2.544999 1.563318 0.000000 15 C 5.895764 3.918993 2.562195 1.535135 0.000000 16 C 5.460971 2.976558 2.526618 1.506870 2.481707 17 C 7.237171 4.808361 4.825884 3.916766 4.665660 18 C 6.682259 4.390944 4.276526 3.673137 4.351136 19 C 10.351943 8.950604 8.926300 8.920866 9.277174 20 C 7.385812 5.362753 5.287020 4.937539 5.489080 21 C 8.364024 6.396547 6.524328 6.143591 6.775146 22 C 9.235699 7.470970 7.588846 7.340810 7.892289 23 C 9.235508 7.660071 7.623385 7.539376 7.942139 24 C 8.358907 6.822844 6.598868 6.600133 6.884969 25 C 7.391440 5.631133 5.347251 5.240380 5.574342 26 C 3.312003 2.515357 1.525467 2.537235 2.998610 27 C 3.731056 3.582971 2.536059 3.621109 3.663298 28 C 4.390893 4.718160 3.805955 4.763975 4.653398 29 C 4.696751 5.075496 4.348072 5.118545 5.093795 30 C 4.365322 4.385767 3.844213 4.417134 4.636446 31 C 3.675484 3.103686 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222127 6.634955 7.636029 33 H 1.080389 2.862036 3.592714 4.875953 5.919948 34 H 4.384485 2.659770 1.930754 2.487759 3.083549 35 H 4.915116 2.739741 2.163999 1.091829 2.153636 36 H 8.160487 5.769459 5.885362 4.952579 5.662274 37 H 8.605989 6.548401 6.812618 6.305927 7.047807 38 H 10.068605 8.329359 8.548142 8.270002 8.869709 39 H 8.607433 7.279356 6.940868 7.076522 7.227948 40 H 6.849109 5.148789 4.635123 4.618613 4.803472 41 H 4.020832 3.828563 2.732591 3.865131 3.816867 42 H 5.526924 6.122382 5.430866 6.168567 6.056902 43 H 5.009385 5.062146 4.689651 5.088549 5.347404 44 H 2.724516 1.089772 2.184636 2.815750 4.227359 45 H 3.298825 1.089333 2.176865 2.736187 4.181811 46 H 6.072210 4.220914 2.782429 2.168840 1.091215 47 H 6.848095 4.711701 3.512103 2.171720 1.091911 48 H 5.883369 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027460 2.501069 3.716758 1.398980 22 C 5.973235 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434175 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160342 3.753873 2.487029 3.717968 1.398167 26 C 3.869715 6.254575 5.763593 10.293903 6.770146 27 C 4.878027 7.244880 6.564949 10.538141 7.382442 28 C 6.127616 8.532008 7.913570 11.874384 8.759860 29 C 6.575957 8.988993 8.555621 12.916950 9.552389 30 C 5.869605 8.217454 7.963347 12.727860 9.094800 31 C 4.530670 6.859863 6.611976 11.483300 7.765742 32 H 6.776108 7.968603 7.066438 8.861440 7.144884 33 H 5.741008 7.650159 7.229979 11.269668 8.082859 34 H 2.448335 4.198272 3.183709 7.098950 3.787539 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489826 1.079255 2.204844 6.597069 2.932504 37 H 4.820734 2.742283 2.723915 4.581858 2.158092 38 H 6.859419 5.066811 4.644552 2.672308 3.401577 39 H 6.183861 5.870725 4.631890 2.673248 3.401376 40 H 3.783051 4.021842 2.686338 4.590883 2.147741 41 H 4.900823 7.148290 6.294732 9.783831 6.925964 42 H 7.639237 10.054333 9.631251 13.935245 10.622326 43 H 6.509879 8.772611 8.658955 13.615409 9.865338 44 H 3.390299 5.162757 5.012896 9.863221 6.125597 45 H 2.567132 3.953404 3.546065 8.109798 4.479579 46 H 2.769494 4.793364 4.199237 8.596855 5.102572 47 H 2.685397 4.465277 4.391483 9.444815 5.586437 48 H 3.436861 5.699100 5.407455 10.257629 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034608 9.074353 9.030409 7.929625 6.722189 27 C 8.706916 9.614754 9.372735 8.158676 7.075348 28 C 10.087038 10.996346 10.732079 9.497203 8.436745 29 C 10.841949 11.850223 11.712327 10.532920 9.391954 30 C 10.317999 11.425046 11.449085 10.364580 9.136115 31 C 8.964110 10.093786 10.177024 9.143584 7.884618 32 H 7.911686 8.349647 8.073708 7.316579 6.821311 33 H 9.087927 10.044843 10.102615 9.209397 8.161427 34 H 5.111335 6.001102 5.843996 4.730837 3.544391 35 H 6.797346 8.065863 8.394497 7.543130 6.170681 36 H 2.929068 4.246123 5.260299 5.270808 4.274887 37 H 1.083932 2.131891 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269362 9.062955 8.689308 7.422390 6.439952 42 H 11.918762 12.916352 12.750173 11.550395 10.430808 43 H 11.041110 12.200250 12.307982 11.270258 10.009322 44 H 7.080207 8.232708 8.543687 7.774569 6.545550 45 H 5.411011 6.505204 6.800844 6.088237 4.905764 46 H 6.455755 7.444901 7.324886 6.171367 4.940086 47 H 6.781054 7.939142 8.094380 7.132319 5.818818 48 H 7.837395 8.942185 8.944720 7.837479 6.554485 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634987 5.624289 6.446004 7.207815 7.217128 33 H 3.157153 3.669736 4.074505 4.071775 3.605430 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761570 4.036353 4.988118 5.044745 4.092801 36 H 7.308936 8.320417 9.602255 10.029062 9.213592 37 H 8.333506 9.146151 10.511872 11.152747 10.504687 38 H 10.049770 10.635840 12.019131 12.842935 12.371293 39 H 8.154128 8.199410 9.485679 10.614101 10.587035 40 H 5.908096 6.144758 7.484255 8.489280 8.325882 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736724 3.983704 4.915478 4.970137 4.035683 45 H 3.460783 4.488897 5.708139 6.128152 5.421874 46 H 3.319674 3.649498 4.729399 5.435582 5.219408 47 H 4.008631 4.724914 5.635377 5.959181 5.407617 48 H 2.672430 3.194762 3.928534 4.238827 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478621 0.000000 33 H 3.111011 4.160716 0.000000 34 H 4.435242 5.004067 4.964434 0.000000 35 H 2.826504 7.126600 4.787627 3.488938 0.000000 36 H 7.858768 8.777909 8.578481 5.238598 5.210597 37 H 9.129099 8.372615 9.263805 5.639263 6.806683 38 H 11.024708 9.101943 10.881024 7.023362 8.932363 39 H 9.441598 7.364043 9.483557 5.015667 8.082008 40 H 7.132761 6.461864 7.580632 2.761147 5.632129 41 H 3.363317 5.285637 4.228079 3.181217 4.520388 42 H 3.383823 7.987951 4.836164 6.933093 6.051102 43 H 2.132349 8.003778 4.109336 6.554703 4.561179 44 H 2.796552 5.157873 2.684932 3.642908 2.565385 45 H 4.097464 4.597677 3.787433 2.557339 3.027421 46 H 4.243300 7.408116 6.250059 2.659231 3.059987 47 H 4.430734 8.591761 6.841207 3.889457 2.515437 48 H 3.071875 7.889215 5.747751 3.759634 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316763 0.000000 38 H 4.708824 2.456551 0.000000 39 H 6.282360 4.951177 4.297158 0.000000 40 H 4.743929 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819896 10.106369 7.360453 5.463424 42 H 11.090376 12.235038 13.914223 11.590675 9.507935 43 H 9.719730 11.143870 13.114570 11.545659 9.241599 44 H 6.058440 7.090662 9.037114 8.289136 6.108401 45 H 4.861896 5.513450 7.321457 6.658294 4.598194 46 H 5.801127 6.886454 8.469186 6.398329 4.060835 47 H 5.352427 6.962327 8.867700 7.551752 5.161284 48 H 6.692325 8.111155 9.929696 8.105124 5.719181 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474233 5.969117 4.509658 0.000000 45 H 4.571745 7.185849 6.067302 1.770541 0.000000 46 H 3.490887 6.389661 6.052988 4.763497 4.409060 47 H 4.893818 6.872696 5.986169 4.913113 4.827656 48 H 3.557314 5.134214 4.548552 4.419580 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750277024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000008 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3240 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2038 60. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000106 0.000000316 0.000000010 2 9 0.000000308 0.000000829 0.000000460 3 9 -0.000000064 0.000000579 0.000000081 4 8 -0.000000040 0.000000032 -0.000000053 5 7 0.000000447 0.000000026 0.000000347 6 7 0.000000490 -0.000000456 0.000000358 7 7 0.000000542 -0.000000267 0.000000582 8 7 -0.000000149 0.000000024 -0.000000076 9 7 -0.000000593 -0.000001582 -0.000000920 10 6 0.000000566 -0.000000493 0.000000472 11 6 0.000000581 0.000000064 0.000000571 12 6 0.000000278 0.000000093 0.000000331 13 6 0.000000081 0.000000296 0.000000153 14 6 -0.000000073 0.000000463 0.000000017 15 6 -0.000000307 0.000000622 -0.000000166 16 6 -0.000000061 0.000000199 -0.000000002 17 6 -0.000000138 -0.000000022 -0.000000118 18 6 -0.000000128 -0.000000185 -0.000000331 19 6 -0.000000090 -0.000001622 -0.000000422 20 6 -0.000000250 -0.000000505 -0.000000308 21 6 -0.000000234 -0.000000708 -0.000000400 22 6 -0.000000462 -0.000000941 -0.000000427 23 6 -0.000000449 -0.000001042 -0.000000675 24 6 -0.000000366 -0.000000853 -0.000000784 25 6 -0.000000375 -0.000000565 -0.000000482 26 6 0.000000086 0.000000493 0.000000219 27 6 0.000000047 0.000000420 0.000000068 28 6 0.000000042 0.000000643 0.000000151 29 6 0.000000144 0.000000903 0.000000343 30 6 0.000000259 0.000000964 0.000000419 31 6 0.000000139 0.000000801 0.000000351 32 1 0.000000586 -0.000000729 0.000000421 33 1 0.000000624 0.000000240 0.000000702 34 1 -0.000000098 -0.000000072 -0.000000102 35 1 0.000000018 0.000000656 0.000000158 36 1 -0.000000131 -0.000000076 -0.000000153 37 1 -0.000000123 -0.000000663 -0.000000248 38 1 -0.000000242 -0.000001190 -0.000000435 39 1 -0.000000424 -0.000000971 -0.000000673 40 1 -0.000000347 -0.000000433 -0.000000444 41 1 -0.000000081 0.000000231 -0.000000024 42 1 0.000000166 0.000001053 0.000000392 43 1 0.000000329 0.000001168 0.000000571 44 1 0.000000404 0.000000320 0.000000459 45 1 0.000000284 -0.000000026 0.000000294 46 1 -0.000000399 0.000000443 -0.000000310 47 1 -0.000000402 0.000000729 -0.000000247 48 1 -0.000000291 0.000000796 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001622 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000079 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 36 102 DE= -1.82D-11 DEPred=-2.65D-11 R= 6.86D-01 Trust test= 6.86D-01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 Eigenvalues --- 0.00259 0.00292 0.00400 0.00552 0.00653 Eigenvalues --- 0.00866 0.01013 0.01251 0.01520 0.01654 Eigenvalues --- 0.01816 0.01903 0.02025 0.02106 0.02125 Eigenvalues --- 0.02175 0.02188 0.02215 0.02216 0.02231 Eigenvalues --- 0.02235 0.02238 0.02262 0.02265 0.02273 Eigenvalues --- 0.02291 0.02300 0.02319 0.02361 0.02463 Eigenvalues --- 0.02541 0.02565 0.02827 0.03305 0.04426 Eigenvalues --- 0.04829 0.05033 0.05178 0.05396 0.05540 Eigenvalues --- 0.05615 0.05918 0.06698 0.06909 0.07378 Eigenvalues --- 0.08230 0.08509 0.08743 0.09618 0.12650 Eigenvalues --- 0.15069 0.15438 0.15759 0.15897 0.15969 Eigenvalues --- 0.15982 0.15997 0.15999 0.16004 0.16014 Eigenvalues --- 0.16031 0.16040 0.16309 0.17268 0.17853 Eigenvalues --- 0.18912 0.19239 0.20159 0.21893 0.22036 Eigenvalues --- 0.22296 0.22796 0.23075 0.23322 0.23340 Eigenvalues --- 0.23789 0.24163 0.24569 0.24849 0.24961 Eigenvalues --- 0.25007 0.25165 0.25776 0.26055 0.26780 Eigenvalues --- 0.27700 0.29248 0.29627 0.30340 0.30849 Eigenvalues --- 0.32960 0.33801 0.34237 0.34539 0.34704 Eigenvalues --- 0.34727 0.34931 0.35021 0.35196 0.35515 Eigenvalues --- 0.35536 0.35566 0.35601 0.35607 0.35688 Eigenvalues --- 0.35832 0.36059 0.36073 0.36367 0.36671 Eigenvalues --- 0.38588 0.40247 0.40652 0.42359 0.42724 Eigenvalues --- 0.43386 0.43826 0.45204 0.46095 0.46302 Eigenvalues --- 0.46818 0.47294 0.47582 0.47632 0.47967 Eigenvalues --- 0.48510 0.49300 0.50056 0.51485 0.52006 Eigenvalues --- 0.52436 0.53054 0.54033 0.55607 0.59932 Eigenvalues --- 0.63988 0.67306 1.30606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.58939496D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59193758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90099 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89689 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93295 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10983 A44 2.24489 -0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 -0.00000 -0.00000 2.20662 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10769 A52 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07757 A54 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 -0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 -0.00000 0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 -0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14235 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11358 -0.00000 0.00000 -0.00001 -0.00001 3.11358 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25993 0.00000 0.00000 -0.00001 -0.00001 1.25992 D6 -0.84858 -0.00000 0.00000 -0.00001 -0.00001 -0.84859 D7 -2.94678 0.00000 0.00000 -0.00001 -0.00001 -2.94679 D8 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 -0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 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-0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.399198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977025 7.926726 6.671583 2 9 0 -1.995453 10.816324 2.821842 3 9 0 2.361753 9.384811 -0.060067 4 8 0 1.085293 8.420418 4.463542 5 7 0 1.126612 11.194095 5.091338 6 7 0 2.136292 10.915649 5.946876 7 7 0 2.712334 12.610418 4.572598 8 7 0 -0.491016 7.381833 6.489717 9 7 0 3.766942 4.254474 11.993197 10 6 0 3.059232 11.788164 5.596732 11 6 0 1.491641 12.203738 4.282788 12 6 0 -0.102490 10.427927 5.113355 13 6 0 -0.055452 9.191596 4.176693 14 6 0 -1.349972 8.337178 4.372019 15 6 0 -1.364825 7.114943 3.443277 16 6 0 -1.476357 7.878740 5.801886 17 6 0 -2.193046 7.230478 8.033370 18 6 0 -0.873622 7.014383 7.765431 19 6 0 2.984410 4.723203 11.281016 20 6 0 0.121731 6.432064 8.682929 21 6 0 -0.114361 6.373190 10.060586 22 6 0 0.817833 5.811627 10.914938 23 6 0 2.013770 5.303457 10.398960 24 6 0 2.264859 5.364419 9.025776 25 6 0 1.323542 5.925151 8.179383 26 6 0 0.066496 9.650689 2.727068 27 6 0 1.175780 9.299293 1.962180 28 6 0 1.278305 9.739970 0.654525 29 6 0 0.313150 10.529160 0.055918 30 6 0 -0.798744 10.887142 0.807626 31 6 0 -0.898467 10.445652 2.113527 32 1 0 4.014165 11.838608 6.100786 33 1 0 0.844462 12.606695 3.517265 34 1 0 0.922080 7.982229 5.321100 35 1 0 -2.207823 8.970864 4.138302 36 1 0 -2.743243 7.005148 8.934093 37 1 0 -1.027622 6.784204 10.475231 38 1 0 0.628339 5.771987 11.981167 39 1 0 3.192681 4.970713 8.627411 40 1 0 1.513009 5.967396 7.114102 41 1 0 1.952771 8.683995 2.394437 42 1 0 0.432497 10.852803 -0.970792 43 1 0 -1.588967 11.502908 0.395292 44 1 0 -0.928822 11.082238 4.836490 45 1 0 -0.243710 10.104454 6.143922 46 1 0 -0.480522 6.499503 3.616455 47 1 0 -2.253863 6.508305 3.627320 48 1 0 -1.373936 7.424049 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912613 0.000000 3 F 8.714567 5.416629 0.000000 4 O 4.649904 4.233975 4.798171 0.000000 5 N 5.478386 3.878223 5.597861 2.844138 0.000000 6 N 5.966982 5.181411 6.203037 3.087242 1.352380 7 N 7.662344 5.333590 5.655885 4.496138 2.188510 8 N 2.551514 5.245223 7.419561 2.769258 4.370987 9 N 9.342704 12.663998 13.174828 9.013437 10.137325 10 C 7.245855 5.847592 6.185625 4.064760 2.084073 11 C 6.630848 4.027296 5.250127 3.809370 1.344015 12 C 4.116677 2.997532 5.824506 2.421400 1.448513 13 C 4.044745 2.870360 4.881634 1.406520 2.498770 14 C 2.846712 2.994305 5.875187 2.438405 3.848749 15 C 3.698668 3.805797 5.595811 2.957750 5.055972 16 C 1.735132 4.216577 7.166717 2.940515 4.274565 17 C 1.718676 6.329089 9.533681 4.990705 5.948609 18 C 2.540310 6.336587 8.793463 4.088612 5.349926 19 C 8.188293 11.553475 12.277559 7.984609 9.145270 20 C 3.985199 7.619484 9.496125 4.762901 6.048657 21 C 4.700389 8.699389 10.845673 6.079244 7.033816 22 C 6.072944 9.922690 11.644830 6.964039 7.936034 23 C 6.758913 10.192070 11.232533 6.768064 7.978566 24 C 6.291660 9.293133 9.936069 5.616447 7.124642 25 C 4.977413 7.977628 8.996425 4.482253 6.110366 26 C 5.272027 2.370511 3.620361 2.359419 3.015911 27 C 6.427146 3.618994 2.345917 2.652814 3.658459 28 C 7.589511 4.071031 1.345600 4.035726 4.671488 29 C 7.833577 3.614200 2.349417 4.946731 5.143861 30 C 6.920619 2.343969 3.605361 4.795836 4.706528 31 C 5.607252 1.357382 4.059424 3.682316 3.678107 32 H 8.031523 6.921853 6.834303 4.789873 3.126075 33 H 6.815834 3.428434 5.047773 4.298646 2.133718 34 H 4.126730 4.773928 5.744289 0.976756 3.226563 35 H 2.845947 2.276815 6.219218 3.354606 4.119404 36 H 2.454162 7.241813 10.612195 6.053635 6.876759 37 H 4.424168 8.704542 11.368532 6.578906 7.285202 38 H 6.770024 10.780671 12.690490 7.983588 8.781644 39 H 7.115374 9.736146 9.779927 5.803391 7.450029 40 H 4.918862 7.365114 7.991732 3.636718 5.617763 41 H 6.570413 4.507546 2.585150 2.259023 3.775766 42 H 8.865250 4.503370 2.589682 5.989543 6.111276 43 H 7.355788 2.554364 4.505760 5.762298 5.433469 44 H 4.185685 2.295043 6.138845 3.358725 2.074191 45 H 3.534393 3.822510 6.767260 2.725051 2.042801 46 H 4.195629 4.643422 5.469950 2.619016 5.176616 47 H 3.435465 4.390285 6.570771 3.937690 5.960502 48 H 4.593099 3.474838 4.882216 3.363344 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436810 6.424554 0.000000 9 N 9.142663 11.224940 7.628820 0.000000 10 C 1.317460 1.358414 5.728651 9.908184 0.000000 11 C 2.200894 1.318890 5.661469 11.305671 2.087221 12 C 2.438191 3.602626 3.365117 10.020791 3.475685 13 C 3.302976 4.416529 2.969013 10.004180 4.296503 14 C 4.613321 5.899419 2.476920 10.046574 5.731519 15 C 5.742056 6.935333 3.180498 10.373932 6.785916 16 C 4.721765 6.437783 1.300355 8.885935 5.991431 17 C 6.056163 8.061231 2.302755 7.749729 7.368591 18 C 5.252295 7.373525 1.381613 6.857547 6.554356 19 C 8.216979 10.357849 6.488717 1.157267 9.068095 20 C 5.625564 7.859904 2.467326 5.383990 6.844073 21 C 6.528551 8.775604 3.729657 4.825812 7.701924 22 C 7.243688 9.488834 4.874548 3.504942 8.308200 23 C 7.164689 9.371561 5.086824 2.591442 8.136695 24 C 6.349197 8.516778 4.253987 3.506255 7.324880 25 C 5.527180 7.722074 2.875677 4.827686 6.637592 26 C 4.031296 4.377949 4.429001 11.343438 4.664787 27 C 4.406018 4.487631 5.191671 11.523265 4.790808 28 C 5.488839 5.064308 6.537643 12.839372 5.638458 29 C 6.178722 5.521605 7.207365 13.921171 6.310838 30 C 5.918373 5.428846 6.683415 13.782409 6.215413 31 C 4.911744 4.875565 5.357615 12.558050 5.440445 32 H 2.098082 2.150770 6.349076 9.607326 1.080977 33 H 3.229779 2.145388 6.157772 12.253241 3.146329 34 H 3.235872 5.018506 1.929503 8.155139 4.373618 35 H 5.091607 6.135381 3.316866 10.938078 6.148663 36 H 6.930032 8.955724 3.345055 7.701094 8.227025 37 H 6.898201 9.097972 4.065640 5.629530 8.095785 38 H 8.071174 10.295341 5.831002 3.486233 9.103001 39 H 6.606322 8.662408 4.894166 3.488739 7.461934 40 H 5.122119 7.212999 2.531127 5.640912 6.210841 41 H 4.199259 4.553912 4.943585 10.726046 4.595085 42 H 7.124675 6.246283 8.280078 14.923857 7.134915 43 H 6.711372 6.097349 7.438466 14.687988 6.981555 44 H 3.264296 3.957649 4.076497 10.949293 4.120786 45 H 2.522157 4.181759 2.755613 9.193565 3.747496 46 H 5.637457 6.960734 3.005702 9.656651 6.664930 47 H 6.639163 7.924169 3.473326 10.550723 7.744964 48 H 6.092306 6.951995 4.187302 11.338701 6.995584 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387883 1.551793 0.000000 14 C 4.799272 2.545000 1.563318 0.000000 15 C 5.895762 3.918994 2.562196 1.535135 0.000000 16 C 5.460977 2.976565 2.526621 1.506870 2.481706 17 C 7.237202 4.808388 4.825894 3.916766 4.665647 18 C 6.682265 4.390949 4.276529 3.673138 4.351139 19 C 10.351905 8.950579 8.926293 8.920870 9.277199 20 C 7.385804 5.362746 5.287019 4.937541 5.489092 21 C 8.364059 6.396571 6.524345 6.143597 6.775149 22 C 9.235719 7.470983 7.588858 7.340816 7.892297 23 C 9.235478 7.660050 7.623379 7.539379 7.942161 24 C 8.358832 6.822792 6.598843 6.600133 6.885001 25 C 7.391371 5.631082 5.347225 5.240379 5.574372 26 C 3.312003 2.515357 1.525467 2.537234 2.998607 27 C 3.731058 3.582972 2.536060 3.621106 3.663292 28 C 4.390895 4.718161 3.805955 4.763972 4.653390 29 C 4.696752 5.075497 4.348072 5.118543 5.093788 30 C 4.365323 4.385767 3.844212 4.417133 4.636441 31 C 3.675483 3.103685 2.557339 3.122548 3.616538 32 H 3.130745 4.462274 5.222125 6.634954 7.636027 33 H 1.080389 2.862036 3.592714 4.875953 5.919946 34 H 4.384476 2.659763 1.930752 2.487762 3.083559 35 H 4.915117 2.739742 2.164000 1.091829 2.153636 36 H 8.160527 5.769491 5.885374 4.952578 5.662257 37 H 8.606066 6.548457 6.812652 6.305936 7.047799 38 H 10.068651 8.329389 8.548164 8.270009 8.869713 39 H 8.607318 7.279280 6.940829 7.076520 7.227989 40 H 6.848996 5.148704 4.635073 4.618608 4.803515 41 H 4.020833 3.828564 2.732591 3.865129 3.816862 42 H 5.526926 6.122383 5.430866 6.168565 6.056894 43 H 5.009385 5.062146 4.689651 5.088549 5.347400 44 H 2.724516 1.089771 2.184636 2.815752 4.227360 45 H 3.298826 1.089333 2.176865 2.736188 4.181813 46 H 6.072209 4.220916 2.782430 2.168840 1.091215 47 H 6.848094 4.711703 3.512104 2.171721 1.091911 48 H 5.883367 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738005 6.606034 5.700286 0.000000 20 C 3.598217 2.533295 1.473644 4.226724 0.000000 21 C 4.717864 3.027454 2.501069 3.716758 1.398980 22 C 5.973238 4.402495 3.771875 2.452088 2.418960 23 C 6.320297 5.196800 4.266120 1.434176 2.792549 24 C 5.541839 4.933555 3.763099 2.452554 2.418762 25 C 4.160341 3.753877 2.487030 3.717968 1.398167 26 C 3.869716 6.254582 5.763595 10.293899 6.770146 27 C 4.878026 7.244883 6.564951 10.538142 7.382444 28 C 6.127615 8.532010 7.913571 11.874387 8.759862 29 C 6.575956 8.988996 8.555622 12.916949 9.552389 30 C 5.869605 8.217460 7.963348 12.727855 9.094800 31 C 4.530672 6.859871 6.611977 11.483293 7.765741 32 H 6.776114 7.968640 7.066445 8.861386 7.144874 33 H 5.741014 7.650188 7.229984 11.269634 8.082851 34 H 2.448339 4.198280 3.183712 7.098947 3.787540 35 H 2.120210 4.266231 4.331740 9.798993 5.703154 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820739 2.742272 2.723915 4.581858 2.158092 38 H 6.859422 5.066805 4.644553 2.672308 3.401578 39 H 6.183860 5.870731 4.631891 2.673249 3.401377 40 H 3.783049 4.021850 2.686340 4.590883 2.147741 41 H 4.900822 7.148292 6.294734 9.783835 6.925967 42 H 7.639236 10.054335 9.631251 13.935245 10.622327 43 H 6.509880 8.772617 8.658956 13.615402 9.865337 44 H 3.390307 5.162786 5.012901 9.863195 6.125591 45 H 2.567140 3.953437 3.546071 8.109769 4.479570 46 H 2.769493 4.793350 4.199241 8.596888 5.102588 47 H 2.685395 4.465256 4.391484 9.444847 5.586451 48 H 3.436860 5.699089 5.407457 10.257654 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034625 9.074366 9.030405 7.929604 6.722167 27 C 8.706935 9.614771 9.372736 8.158659 7.075329 28 C 10.087057 10.996363 10.732082 9.497188 8.436728 29 C 10.841966 11.850238 11.712326 10.532903 9.391936 30 C 10.318014 11.425057 11.449081 10.364560 9.136096 31 C 8.964124 10.093796 10.177018 9.143563 7.884597 32 H 7.911734 8.349676 8.073666 7.316471 6.821216 33 H 9.087958 10.044860 10.102588 9.209331 8.161366 34 H 5.111355 6.001117 5.843994 4.730815 3.544365 35 H 6.797349 8.065865 8.394496 7.543125 6.170676 36 H 2.929057 4.246116 5.260300 5.270815 4.274895 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390394 3.867026 3.388491 2.140878 1.082823 41 H 8.269383 9.062975 8.689312 7.422374 6.439933 42 H 11.918779 12.916366 12.750173 11.550380 10.430792 43 H 11.041123 12.200259 12.307976 11.270239 10.009304 44 H 7.080230 8.232719 8.543666 7.774520 6.545504 45 H 5.411037 6.505216 6.800819 6.088180 4.905707 46 H 6.455761 7.444914 7.324915 6.171408 4.940125 47 H 6.781049 7.939146 8.094408 7.132366 5.818863 48 H 7.837399 8.942195 8.944742 7.837509 6.554512 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634985 5.624288 6.446005 7.207815 7.217127 33 H 3.157153 3.669737 4.074508 4.071777 3.605431 34 H 3.200747 3.616817 4.999347 5.880458 5.636595 35 H 2.761570 4.036352 4.988117 5.044743 4.092801 36 H 7.308945 8.320421 9.602257 10.029066 9.213599 37 H 8.333538 9.146184 10.511904 11.152777 10.504716 38 H 10.049793 10.635868 12.019158 12.842959 12.371313 39 H 8.154094 8.199378 9.485650 10.614071 10.587003 40 H 5.908054 6.144718 7.484219 8.489246 8.325847 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736723 3.983704 4.915478 4.970136 4.035682 45 H 3.460783 4.488898 5.708140 6.128153 5.421874 46 H 3.319670 3.649491 4.729390 5.435575 5.219403 47 H 4.008628 4.724908 5.635369 5.959173 5.407611 48 H 2.672427 3.194756 3.928525 4.238819 3.853473 31 32 33 34 35 31 C 0.000000 32 H 6.478620 0.000000 33 H 3.111011 4.160716 0.000000 34 H 4.435242 5.004055 4.964427 0.000000 35 H 2.826504 7.126600 4.787629 3.488940 0.000000 36 H 7.858778 8.777957 8.578518 5.238606 5.210598 37 H 9.129128 8.372716 9.263875 5.639297 6.806690 38 H 11.024727 9.102010 10.881065 7.023386 8.932366 39 H 9.441564 7.363874 9.483456 5.015630 8.082001 40 H 7.132723 6.461711 7.580533 2.761087 5.632122 41 H 3.363317 5.285636 4.228080 3.181219 4.520386 42 H 3.383823 7.987952 4.836167 6.933094 6.051100 43 H 2.132349 8.003777 4.109336 6.554702 4.561179 44 H 2.796550 5.157873 2.684932 3.642903 2.565387 45 H 4.097464 4.597679 3.787434 2.557331 3.027421 46 H 4.243297 7.408114 6.250057 2.659244 3.059987 47 H 4.430731 8.591760 6.841205 3.889467 2.515437 48 H 3.071871 7.889212 5.747748 3.759644 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316738 0.000000 38 H 4.708812 2.456550 0.000000 39 H 6.282370 4.951177 4.297158 0.000000 40 H 4.743941 4.291756 4.950672 2.470785 0.000000 41 H 8.224243 8.819930 10.106399 7.360421 5.463381 42 H 11.090379 12.235067 13.914247 11.590647 9.507903 43 H 9.719739 11.143897 13.114588 11.545627 9.241567 44 H 6.058476 7.090715 9.037141 8.289065 6.108327 45 H 4.861935 5.513512 7.321487 6.658213 4.598104 46 H 5.801108 6.886448 8.469194 6.398381 4.060891 47 H 5.352400 6.962303 8.867694 7.551816 5.161352 48 H 6.692309 8.111151 9.929701 8.105162 5.719218 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474234 5.969117 4.509657 0.000000 45 H 4.571747 7.185850 6.067301 1.770541 0.000000 46 H 3.490881 6.389653 6.052984 4.763499 4.409064 47 H 4.893812 6.872687 5.986164 4.913114 4.827659 48 H 3.557309 5.134206 4.548546 4.419580 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724439 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750820180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000006 -0.000018 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1362 252. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 0.000000338 0.000000009 2 9 0.000000243 0.000000830 0.000000457 3 9 0.000000056 0.000000560 0.000000022 4 8 -0.000000086 0.000000068 -0.000000036 5 7 0.000000356 -0.000000161 0.000000538 6 7 0.000000437 -0.000000309 0.000000490 7 7 0.000000687 -0.000000128 0.000000859 8 7 -0.000000223 -0.000000035 -0.000000412 9 7 -0.000000432 -0.000001697 -0.000000786 10 6 0.000000501 -0.000000523 0.000000224 11 6 0.000000620 -0.000000099 0.000000340 12 6 0.000000255 0.000000122 0.000000264 13 6 -0.000000032 0.000000129 -0.000000006 14 6 -0.000000069 0.000000453 0.000000064 15 6 -0.000000339 0.000000660 -0.000000198 16 6 -0.000000036 0.000000383 -0.000000222 17 6 -0.000000021 -0.000000047 -0.000000207 18 6 -0.000000257 -0.000000247 0.000000354 19 6 -0.000000510 -0.000001365 -0.000000786 20 6 -0.000000207 -0.000000476 -0.000000527 21 6 -0.000000127 -0.000000659 -0.000000364 22 6 -0.000000242 -0.000000981 -0.000000438 23 6 -0.000000358 -0.000001098 -0.000000641 24 6 -0.000000401 -0.000000964 -0.000000544 25 6 -0.000000451 -0.000000622 -0.000000390 26 6 0.000000088 0.000000550 0.000000190 27 6 -0.000000060 0.000000473 0.000000194 28 6 -0.000000040 0.000000692 0.000000216 29 6 0.000000180 0.000000897 0.000000306 30 6 0.000000158 0.000000979 0.000000503 31 6 0.000000402 0.000000707 0.000000329 32 1 0.000000551 -0.000000729 0.000000448 33 1 0.000000567 0.000000237 0.000000640 34 1 -0.000000043 -0.000000109 -0.000000087 35 1 0.000000098 0.000000624 0.000000221 36 1 -0.000000167 -0.000000047 -0.000000135 37 1 -0.000000119 -0.000000571 -0.000000212 38 1 -0.000000211 -0.000001081 -0.000000485 39 1 -0.000000523 -0.000001042 -0.000000694 40 1 -0.000000352 -0.000000511 -0.000000496 41 1 -0.000000080 0.000000243 -0.000000056 42 1 0.000000164 0.000001058 0.000000364 43 1 0.000000315 0.000001149 0.000000550 44 1 0.000000390 0.000000314 0.000000517 45 1 0.000000319 0.000000047 0.000000281 46 1 -0.000000378 0.000000446 -0.000000299 47 1 -0.000000369 0.000000745 -0.000000246 48 1 -0.000000290 0.000000796 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000496 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 0.000000089 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 36 103 DE= 9.91D-11 DEPred=-4.40D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 Eigenvalues --- 0.00258 0.00295 0.00333 0.00402 0.00624 Eigenvalues --- 0.00865 0.00994 0.01264 0.01501 0.01651 Eigenvalues --- 0.01815 0.01903 0.02021 0.02106 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02215 0.02230 Eigenvalues --- 0.02234 0.02237 0.02260 0.02264 0.02273 Eigenvalues --- 0.02290 0.02299 0.02313 0.02354 0.02461 Eigenvalues --- 0.02539 0.02570 0.02859 0.03314 0.04436 Eigenvalues --- 0.04842 0.04985 0.05185 0.05419 0.05532 Eigenvalues --- 0.05614 0.05914 0.06696 0.06940 0.07222 Eigenvalues --- 0.07424 0.08491 0.08586 0.09590 0.12629 Eigenvalues --- 0.15226 0.15367 0.15758 0.15893 0.15966 Eigenvalues --- 0.15973 0.15997 0.15999 0.16004 0.16015 Eigenvalues --- 0.16032 0.16048 0.16277 0.17270 0.17786 Eigenvalues --- 0.18862 0.19417 0.20249 0.21836 0.22035 Eigenvalues --- 0.22320 0.22685 0.23067 0.23308 0.23443 Eigenvalues --- 0.23816 0.24184 0.24545 0.24815 0.24972 Eigenvalues --- 0.25005 0.25159 0.25775 0.26053 0.26822 Eigenvalues --- 0.27691 0.29212 0.29609 0.30369 0.30819 Eigenvalues --- 0.32949 0.33831 0.34195 0.34553 0.34693 Eigenvalues --- 0.34729 0.34943 0.35033 0.35241 0.35509 Eigenvalues --- 0.35538 0.35567 0.35602 0.35611 0.35687 Eigenvalues --- 0.35830 0.36060 0.36077 0.36350 0.36657 Eigenvalues --- 0.38669 0.40211 0.40741 0.42352 0.42735 Eigenvalues --- 0.43319 0.43742 0.45366 0.46098 0.46172 Eigenvalues --- 0.46838 0.47320 0.47569 0.47659 0.47942 Eigenvalues --- 0.48470 0.49079 0.50032 0.51488 0.51977 Eigenvalues --- 0.52407 0.53050 0.54040 0.55522 0.59926 Eigenvalues --- 0.63898 0.67344 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.88201441D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51735 0.48265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 -0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.716210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977018 7.926742 6.671589 2 9 0 -1.995457 10.816313 2.821833 3 9 0 2.361767 9.384822 -0.060059 4 8 0 1.085295 8.420422 4.463545 5 7 0 1.126600 11.194100 5.091339 6 7 0 2.136278 10.915660 5.946882 7 7 0 2.712316 12.610433 4.572607 8 7 0 -0.491015 7.381827 6.489714 9 7 0 3.766939 4.254451 11.993188 10 6 0 3.059215 11.788180 5.596740 11 6 0 1.491626 12.203745 4.282791 12 6 0 -0.102498 10.427927 5.113353 13 6 0 -0.055453 9.191595 4.176692 14 6 0 -1.349969 8.337172 4.372016 15 6 0 -1.364817 7.114936 3.443277 16 6 0 -1.476354 7.878739 5.801885 17 6 0 -2.193040 7.230495 8.033376 18 6 0 -0.873619 7.014388 7.765432 19 6 0 2.984408 4.723185 11.281008 20 6 0 0.121733 6.432064 8.682928 21 6 0 -0.114342 6.373221 10.060590 22 6 0 0.817850 5.811652 10.914940 23 6 0 2.013769 5.303445 10.398954 24 6 0 2.264842 5.364378 9.025766 25 6 0 1.323527 5.925115 8.179375 26 6 0 0.066498 9.650688 2.727068 27 6 0 1.175786 9.299297 1.962183 28 6 0 1.278314 9.739975 0.654529 29 6 0 0.313157 10.529160 0.055919 30 6 0 -0.798741 10.887137 0.807622 31 6 0 -0.898466 10.445647 2.113522 32 1 0 4.014146 11.838629 6.100798 33 1 0 0.844447 12.606699 3.517266 34 1 0 0.922081 7.982229 5.321101 35 1 0 -2.207822 8.970856 4.138297 36 1 0 -2.743235 7.005175 8.934102 37 1 0 -1.027589 6.784263 10.475238 38 1 0 0.628370 5.772036 11.981172 39 1 0 3.192649 4.970643 8.627396 40 1 0 1.512981 5.967338 7.114091 41 1 0 1.952779 8.684004 2.394444 42 1 0 0.432506 10.852804 -0.970791 43 1 0 -1.588965 11.502899 0.395285 44 1 0 -0.928833 11.082234 4.836487 45 1 0 -0.243720 10.104454 6.143920 46 1 0 -0.480510 6.499501 3.616457 47 1 0 -2.253851 6.508294 3.627321 48 1 0 -1.373927 7.424041 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912606 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649899 4.233975 4.798171 0.000000 5 N 5.478367 3.878224 5.597859 2.844139 0.000000 6 N 5.966962 5.181412 6.203035 3.087243 1.352380 7 N 7.662324 5.333592 5.655885 4.496141 2.188510 8 N 2.551514 5.245225 7.419561 2.769259 4.370991 9 N 9.342703 12.664004 13.174823 9.013437 10.137339 10 C 7.245834 5.847593 6.185624 4.064761 2.084073 11 C 6.630829 4.027296 5.250125 3.809371 1.344015 12 C 4.116660 2.997533 5.824505 2.421400 1.448513 13 C 4.044738 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994305 5.875189 2.438405 3.848748 15 C 3.698678 3.805797 5.595817 2.957750 5.055972 16 C 1.735132 4.216576 7.166718 2.940513 4.274560 17 C 1.718676 6.329084 9.533681 4.990701 5.948593 18 C 2.540310 6.336586 8.793463 4.088610 5.349920 19 C 8.188292 11.553480 12.277554 7.984610 9.145283 20 C 3.985199 7.619486 9.496123 4.762899 6.048657 21 C 4.700391 8.699382 10.845662 6.079233 7.033795 22 C 6.072945 9.922686 11.644819 6.964029 7.936019 23 C 6.758913 10.192074 11.232529 6.768064 7.978576 24 C 6.291659 9.293144 9.936075 5.616458 7.124674 25 C 4.977411 7.977639 8.996432 4.482265 6.110397 26 C 5.272023 2.370511 3.620362 2.359418 3.015911 27 C 6.427145 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671487 29 C 7.833577 3.614200 2.349418 4.946731 5.143860 30 C 6.920616 2.343969 3.605362 4.795836 4.706527 31 C 5.607247 1.357382 4.059424 3.682316 3.678107 32 H 8.031502 6.921854 6.834302 4.789875 3.126075 33 H 6.815816 3.428435 5.047772 4.298647 2.133718 34 H 4.126726 4.773929 5.744288 0.976756 3.226567 35 H 2.845945 2.276815 6.219220 3.354606 4.119402 36 H 2.454162 7.241808 10.612196 6.053631 6.876740 37 H 4.424171 8.704528 11.368515 6.578886 7.285160 38 H 6.770026 10.780662 12.690473 7.983573 8.781617 39 H 7.115371 9.736163 9.779939 5.803410 7.450079 40 H 4.918859 7.365132 7.991749 3.636747 5.617816 41 H 6.570412 4.507546 2.585150 2.259023 3.775766 42 H 8.865250 4.503370 2.589682 5.989543 6.111275 43 H 7.355785 2.554364 4.505760 5.762298 5.433469 44 H 4.185665 2.295044 6.138844 3.358726 2.074191 45 H 3.534372 3.822511 6.767259 2.725051 2.042800 46 H 4.195641 4.643421 5.469953 2.619015 5.176615 47 H 3.435481 4.390285 6.570777 3.937690 5.960502 48 H 4.593108 3.474836 4.882224 3.363345 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436814 6.424558 0.000000 9 N 9.142679 11.224958 7.628819 0.000000 10 C 1.317460 1.358414 5.728655 9.908203 0.000000 11 C 2.200894 1.318890 5.661473 11.305686 2.087221 12 C 2.438190 3.602626 3.365121 10.020802 3.475684 13 C 3.302977 4.416530 2.969014 10.004183 4.296504 14 C 4.613320 5.899419 2.476919 10.046573 5.731519 15 C 5.742056 6.935335 3.180494 10.373923 6.785917 16 C 4.721761 6.437779 1.300355 8.885934 5.991427 17 C 6.056145 8.061214 2.302755 7.749729 7.368573 18 C 5.252288 7.373519 1.381613 6.857547 6.554349 19 C 8.216993 10.357864 6.488716 1.157267 9.068111 20 C 5.625564 7.859904 2.467326 5.383990 6.844072 21 C 6.528525 8.775578 3.729654 4.825812 7.701896 22 C 7.243670 9.488815 4.874546 3.504942 8.308179 23 C 7.164700 9.371572 5.086824 2.591443 8.136707 24 C 6.349236 8.516817 4.253988 3.506255 7.324922 25 C 5.527217 7.722110 2.875679 4.827686 6.637630 26 C 4.031296 4.377951 4.429002 11.343440 4.664788 27 C 4.406018 4.487633 5.191672 11.523264 4.790808 28 C 5.488838 5.064309 6.537643 12.839370 5.638458 29 C 6.178721 5.521606 7.207366 13.921170 6.310838 30 C 5.918373 5.428847 6.683417 13.782410 6.215413 31 C 4.911744 4.875566 5.357617 12.558053 5.440445 32 H 2.098082 2.150770 6.349080 9.607347 1.080977 33 H 3.229779 2.145388 6.157775 12.253255 3.146329 34 H 3.235876 5.018511 1.929503 8.155139 4.373623 35 H 5.091605 6.135381 3.316866 10.938078 6.148662 36 H 6.930009 8.955702 3.345055 7.701094 8.227001 37 H 6.898153 9.097923 4.065636 5.629531 8.095733 38 H 8.071141 10.295306 5.831000 3.486233 9.102964 39 H 6.606384 8.662472 4.894168 3.488738 7.462003 40 H 5.122184 7.213061 2.531131 5.640913 6.210909 41 H 4.199259 4.553914 4.943585 10.726043 4.595086 42 H 7.124675 6.246283 8.280079 14.923855 7.134914 43 H 6.711372 6.097350 7.438467 14.687991 6.981555 44 H 3.264296 3.957649 4.076501 10.949304 4.120785 45 H 2.522156 4.181758 2.755618 9.193577 3.747495 46 H 5.637457 6.960736 3.005697 9.656640 6.664931 47 H 6.639162 7.924170 3.473319 10.550709 7.744965 48 H 6.092307 6.951999 4.187298 11.338692 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387884 1.551793 0.000000 14 C 4.799272 2.544999 1.563318 0.000000 15 C 5.895763 3.918993 2.562195 1.535135 0.000000 16 C 5.460973 2.976561 2.526619 1.506870 2.481707 17 C 7.237187 4.808375 4.825889 3.916766 4.665653 18 C 6.682260 4.390945 4.276527 3.673138 4.351140 19 C 10.351918 8.950588 8.926295 8.920869 9.277190 20 C 7.385805 5.362747 5.287019 4.937540 5.489088 21 C 8.364036 6.396556 6.524335 6.143594 6.775150 22 C 9.235704 7.470973 7.588851 7.340813 7.892296 23 C 9.235487 7.660057 7.623381 7.539378 7.942153 24 C 8.358865 6.822815 6.598855 6.600133 6.884989 25 C 7.391401 5.631105 5.347237 5.240380 5.574361 26 C 3.312003 2.515357 1.525467 2.537235 2.998608 27 C 3.731058 3.582972 2.536059 3.621108 3.663295 28 C 4.390894 4.718160 3.805955 4.763974 4.653395 29 C 4.696752 5.075496 4.348072 5.118545 5.093792 30 C 4.365322 4.385767 3.844213 4.417134 4.636444 31 C 3.675483 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222126 6.634954 7.636028 33 H 1.080389 2.862036 3.592714 4.875953 5.919947 34 H 4.384480 2.659766 1.930753 2.487762 3.083556 35 H 4.915116 2.739740 2.163999 1.091829 2.153636 36 H 8.160507 5.769475 5.885368 4.952578 5.662266 37 H 8.606023 6.548426 6.812634 6.305932 7.047805 38 H 10.068622 8.329370 8.548152 8.270006 8.869714 39 H 8.607371 7.279316 6.940848 7.076522 7.227972 40 H 6.849050 5.148745 4.635098 4.618612 4.803497 41 H 4.020833 3.828564 2.732591 3.865130 3.816865 42 H 5.526925 6.122382 5.430866 6.168567 6.056898 43 H 5.009385 5.062146 4.689651 5.088550 5.347402 44 H 2.724516 1.089772 2.184636 2.815750 4.227359 45 H 3.298825 1.089333 2.176865 2.736186 4.181812 46 H 6.072209 4.220915 2.782429 2.168840 1.091215 47 H 6.848095 4.711701 3.512103 2.171720 1.091911 48 H 5.883369 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717863 3.027457 2.501068 3.716758 1.398980 22 C 5.973236 4.402497 3.771875 2.452088 2.418960 23 C 6.320297 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933553 3.763099 2.452554 2.418762 25 C 4.160342 3.753875 2.487029 3.717968 1.398167 26 C 3.869715 6.254579 5.763594 10.293900 6.770145 27 C 4.878026 7.244882 6.564950 10.538141 7.382443 28 C 6.127616 8.532009 7.913570 11.874384 8.759860 29 C 6.575957 8.988996 8.555622 12.916949 9.552389 30 C 5.869606 8.217458 7.963348 12.727856 9.094800 31 C 4.530671 6.859868 6.611977 11.483295 7.765741 32 H 6.776110 7.968620 7.066438 8.861403 7.144873 33 H 5.741011 7.650173 7.229980 11.269646 8.082852 34 H 2.448337 4.198276 3.183710 7.098948 3.787539 35 H 2.120209 4.266230 4.331740 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820737 2.742278 2.723915 4.581858 2.158092 38 H 6.859420 5.066808 4.644552 2.672308 3.401577 39 H 6.183861 5.870728 4.631891 2.673249 3.401377 40 H 3.783050 4.021846 2.686339 4.590884 2.147741 41 H 4.900822 7.148291 6.294733 9.783832 6.925965 42 H 7.639238 10.054335 9.631251 13.935244 10.622326 43 H 6.509880 8.772615 8.658956 13.615404 9.865337 44 H 3.390302 5.162772 5.012898 9.863205 6.125592 45 H 2.567135 3.953421 3.546066 8.109780 4.479572 46 H 2.769494 4.793358 4.199242 8.596877 5.102585 47 H 2.685396 4.465266 4.391485 9.444835 5.586446 48 H 3.436861 5.699094 5.407458 10.257646 6.537334 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034615 9.074358 9.030406 7.929614 6.722178 27 C 8.706925 9.614761 9.372735 8.158666 7.075338 28 C 10.087047 10.996353 10.732079 9.497195 8.436736 29 C 10.841957 11.850229 11.712325 10.532911 9.391945 30 C 10.318006 11.425050 11.449082 10.364569 9.136105 31 C 8.964116 10.093790 10.177020 9.143573 7.884607 32 H 7.911703 8.349653 8.073678 7.316517 6.821257 33 H 9.087938 10.044847 10.102597 9.209360 8.161393 34 H 5.111344 6.001109 5.843994 4.730825 3.544377 35 H 6.797346 8.065863 8.394496 7.543127 6.170679 36 H 2.929064 4.246120 5.260300 5.270811 4.274891 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269371 9.062964 8.689309 7.422381 6.439942 42 H 11.918770 12.916358 12.750172 11.550387 10.430800 43 H 11.041115 12.200254 12.307978 11.270248 10.009313 44 H 7.080216 8.232711 8.543673 7.774542 6.545525 45 H 5.411020 6.505206 6.800828 6.088206 4.905733 46 H 6.455762 7.444912 7.324906 6.171393 4.940110 47 H 6.781054 7.939147 8.094397 7.132345 5.818843 48 H 7.837399 8.942193 8.944735 7.837498 6.554502 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634986 5.624289 6.446005 7.207815 7.217128 33 H 3.157154 3.669737 4.074507 4.071776 3.605431 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761570 4.036353 4.988119 5.044746 4.092803 36 H 7.308941 8.320419 9.602257 10.029065 9.213597 37 H 8.333521 9.146166 10.511887 11.152761 10.504701 38 H 10.049780 10.635853 12.019144 12.842945 12.371302 39 H 8.154110 8.199393 9.485664 10.614085 10.587018 40 H 5.908075 6.144738 7.484237 8.489264 8.325865 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736724 3.983704 4.915478 4.970137 4.035683 45 H 3.460783 4.488897 5.708139 6.128152 5.421874 46 H 3.319671 3.649493 4.729393 5.435577 5.219404 47 H 4.008630 4.724912 5.635375 5.959178 5.407615 48 H 2.672429 3.194761 3.928532 4.238824 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478621 0.000000 33 H 3.111011 4.160716 0.000000 34 H 4.435242 5.004059 4.964430 0.000000 35 H 2.826505 7.126599 4.787628 3.488939 0.000000 36 H 7.858774 8.777931 8.578499 5.238602 5.210597 37 H 9.129112 8.372659 9.263836 5.639279 6.806685 38 H 11.024716 9.101967 10.881039 7.023373 8.932363 39 H 9.441580 7.363951 9.483503 5.015648 8.082005 40 H 7.132742 6.461783 7.580580 2.761117 5.632126 41 H 3.363317 5.285637 4.228081 3.181218 4.520388 42 H 3.383823 7.987952 4.836166 6.933094 6.051103 43 H 2.132349 8.003778 4.109336 6.554703 4.561180 44 H 2.796551 5.157873 2.684932 3.642905 2.565384 45 H 4.097464 4.597677 3.787433 2.557335 3.027419 46 H 4.243297 7.408115 6.250058 2.659240 3.059987 47 H 4.430733 8.591760 6.841206 3.889463 2.515438 48 H 3.071872 7.889215 5.747750 3.759642 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316753 0.000000 38 H 4.708819 2.456550 0.000000 39 H 6.282365 4.951177 4.297158 0.000000 40 H 4.743935 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819912 10.106382 7.360436 5.463402 42 H 11.090379 12.235052 13.914234 11.590660 9.507919 43 H 9.719736 11.143883 13.114577 11.545642 9.241583 44 H 6.058459 7.090686 9.037124 8.289098 6.108363 45 H 4.861916 5.513478 7.321468 6.658251 4.598147 46 H 5.801119 6.886455 8.469195 6.398360 4.060868 47 H 5.352412 6.962317 8.867700 7.551788 5.161320 48 H 6.692316 8.111155 9.929701 8.105148 5.719204 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474234 5.969117 4.509657 0.000000 45 H 4.571746 7.185849 6.067301 1.770541 0.000000 46 H 3.490883 6.389655 6.052984 4.763497 4.409062 47 H 4.893816 6.872693 5.986168 4.913113 4.827657 48 H 3.557315 5.134211 4.548548 4.419579 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724438 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751346069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000009 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2362 79. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000177 0.000000331 0.000000017 2 9 0.000000314 0.000000821 0.000000455 3 9 -0.000000077 0.000000589 0.000000091 4 8 -0.000000050 0.000000048 -0.000000062 5 7 0.000000482 -0.000000122 0.000000397 6 7 0.000000298 -0.000000281 0.000000297 7 7 0.000000735 -0.000000268 0.000000504 8 7 -0.000000186 0.000000040 -0.000000072 9 7 -0.000000416 -0.000001684 -0.000000764 10 6 0.000000548 -0.000000501 0.000000506 11 6 0.000000512 -0.000000031 0.000000695 12 6 0.000000368 0.000000173 0.000000368 13 6 0.000000106 0.000000305 0.000000170 14 6 -0.000000084 0.000000445 -0.000000004 15 6 -0.000000299 0.000000617 -0.000000169 16 6 0.000000060 0.000000146 0.000000131 17 6 -0.000000200 -0.000000023 -0.000000103 18 6 -0.000000091 -0.000000125 -0.000000553 19 6 -0.000000714 -0.000001248 -0.000000985 20 6 -0.000000264 -0.000000511 -0.000000275 21 6 -0.000000202 -0.000000729 -0.000000257 22 6 -0.000000114 -0.000001087 -0.000000541 23 6 -0.000000279 -0.000001146 -0.000000520 24 6 -0.000000402 -0.000000896 -0.000000392 25 6 -0.000000238 -0.000000642 -0.000000500 26 6 0.000000107 0.000000486 0.000000211 27 6 0.000000051 0.000000430 0.000000058 28 6 0.000000062 0.000000625 0.000000164 29 6 0.000000143 0.000000904 0.000000335 30 6 0.000000262 0.000000968 0.000000398 31 6 0.000000109 0.000000798 0.000000387 32 1 0.000000580 -0.000000708 0.000000418 33 1 0.000000610 0.000000241 0.000000634 34 1 -0.000000127 -0.000000075 -0.000000097 35 1 0.000000003 0.000000662 0.000000138 36 1 -0.000000143 -0.000000087 -0.000000142 37 1 -0.000000147 -0.000000647 -0.000000257 38 1 -0.000000267 -0.000001168 -0.000000498 39 1 -0.000000488 -0.000000938 -0.000000691 40 1 -0.000000365 -0.000000425 -0.000000461 41 1 -0.000000084 0.000000239 -0.000000026 42 1 0.000000165 0.000001052 0.000000390 43 1 0.000000324 0.000001169 0.000000568 44 1 0.000000388 0.000000308 0.000000454 45 1 0.000000273 -0.000000025 0.000000272 46 1 -0.000000398 0.000000442 -0.000000307 47 1 -0.000000400 0.000000729 -0.000000250 48 1 -0.000000288 0.000000799 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001684 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000081 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 36 104 DE= -1.00D-10 DEPred=-3.72D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00208 0.00280 0.00400 0.00528 0.00634 Eigenvalues --- 0.00862 0.01000 0.01215 0.01503 0.01652 Eigenvalues --- 0.01816 0.01903 0.02017 0.02106 0.02125 Eigenvalues --- 0.02175 0.02188 0.02213 0.02215 0.02231 Eigenvalues --- 0.02235 0.02238 0.02262 0.02265 0.02273 Eigenvalues --- 0.02292 0.02300 0.02313 0.02355 0.02463 Eigenvalues --- 0.02542 0.02556 0.02836 0.03315 0.04430 Eigenvalues --- 0.04769 0.04974 0.05174 0.05375 0.05540 Eigenvalues --- 0.05614 0.05921 0.06697 0.06913 0.07359 Eigenvalues --- 0.07844 0.08504 0.08618 0.09606 0.12608 Eigenvalues --- 0.14938 0.15409 0.15763 0.15891 0.15969 Eigenvalues --- 0.15975 0.15997 0.15999 0.16004 0.16014 Eigenvalues --- 0.16025 0.16036 0.16316 0.17241 0.17840 Eigenvalues --- 0.18962 0.19255 0.20221 0.21875 0.22034 Eigenvalues --- 0.22168 0.22845 0.23093 0.23200 0.23337 Eigenvalues --- 0.23812 0.24166 0.24568 0.24841 0.24964 Eigenvalues --- 0.25007 0.25166 0.25780 0.26071 0.26864 Eigenvalues --- 0.27414 0.29223 0.29627 0.30350 0.30726 Eigenvalues --- 0.32946 0.33849 0.34255 0.34497 0.34700 Eigenvalues --- 0.34723 0.34915 0.35002 0.35193 0.35520 Eigenvalues --- 0.35535 0.35568 0.35600 0.35608 0.35683 Eigenvalues --- 0.35828 0.36067 0.36075 0.36361 0.36676 Eigenvalues --- 0.38443 0.40254 0.40645 0.42375 0.42681 Eigenvalues --- 0.43305 0.43670 0.45116 0.46081 0.46210 Eigenvalues --- 0.46820 0.47277 0.47556 0.47675 0.47944 Eigenvalues --- 0.48502 0.49227 0.49940 0.51409 0.51997 Eigenvalues --- 0.52387 0.53045 0.54016 0.55550 0.59867 Eigenvalues --- 0.63866 0.67342 1.30350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.51506586D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07826283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90099 R24 2.84757 0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63144 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-5.650602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977042 7.926683 6.671571 2 9 0 -1.995455 10.816341 2.821848 3 9 0 2.361729 9.384793 -0.060076 4 8 0 1.085285 8.420424 4.463544 5 7 0 1.126624 11.194087 5.091348 6 7 0 2.136275 10.915647 5.946923 7 7 0 2.712397 12.610347 4.572596 8 7 0 -0.491018 7.381853 6.489721 9 7 0 3.766964 4.254523 11.993199 10 6 0 3.059248 11.788121 5.596768 11 6 0 1.491701 12.203688 4.282769 12 6 0 -0.102491 10.427937 5.113354 13 6 0 -0.055459 9.191606 4.176694 14 6 0 -1.349981 8.337191 4.372022 15 6 0 -1.364843 7.114959 3.443276 16 6 0 -1.476364 7.878745 5.801887 17 6 0 -2.193060 7.230435 8.033355 18 6 0 -0.873627 7.014376 7.765425 19 6 0 2.984426 4.723242 11.281017 20 6 0 0.121731 6.432068 8.682925 21 6 0 -0.114380 6.373156 10.060578 22 6 0 0.817819 5.811604 10.914931 23 6 0 2.013780 5.303484 10.398960 24 6 0 2.264889 5.364485 9.025781 25 6 0 1.323566 5.925205 8.179386 26 6 0 0.066487 9.650694 2.727069 27 6 0 1.175765 9.299289 1.962177 28 6 0 1.278287 9.739962 0.654520 29 6 0 0.313135 10.529157 0.055916 30 6 0 -0.798753 10.887148 0.807627 31 6 0 -0.898473 10.445663 2.113530 32 1 0 4.014170 11.838561 6.100844 33 1 0 0.844553 12.606634 3.517213 34 1 0 0.922072 7.982241 5.321105 35 1 0 -2.207831 8.970881 4.138310 36 1 0 -2.743258 7.005078 8.934070 37 1 0 -1.027661 6.784132 10.475218 38 1 0 0.628311 5.771933 11.981156 39 1 0 3.192729 4.970819 8.627421 40 1 0 1.513047 5.967480 7.114109 41 1 0 1.952755 8.683988 2.394433 42 1 0 0.432479 10.852797 -0.970796 43 1 0 -1.588973 11.502919 0.395295 44 1 0 -0.928811 11.082260 4.836479 45 1 0 -0.243724 10.104469 6.143920 46 1 0 -0.480542 6.499514 3.616451 47 1 0 -2.253883 6.508324 3.627321 48 1 0 -1.373955 7.424066 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912637 0.000000 3 F 8.714564 5.416629 0.000000 4 O 4.649909 4.233975 4.798172 0.000000 5 N 5.478421 3.878234 5.597874 2.844126 0.000000 6 N 5.966994 5.181423 6.203094 3.087253 1.352381 7 N 7.662383 5.333615 5.655865 4.496092 2.188510 8 N 2.551514 5.245220 7.419554 2.769251 4.370966 9 N 9.342704 12.663989 13.174817 9.013426 10.137283 10 C 7.245875 5.847612 6.185661 4.064740 2.084074 11 C 6.630897 4.027317 5.250088 3.809323 1.344014 12 C 4.116716 2.997528 5.824509 2.421399 1.448514 13 C 4.044760 2.870359 4.881634 1.406521 2.498768 14 C 2.846711 2.994306 5.875182 2.438406 3.848747 15 C 3.698644 3.805795 5.595799 2.957754 5.055970 16 C 1.735131 4.216582 7.166712 2.940514 4.274565 17 C 1.718676 6.329106 9.533677 4.990708 5.948634 18 C 2.540310 6.336592 8.793456 4.088609 5.349923 19 C 8.188293 11.553468 12.277549 7.984600 9.145232 20 C 3.985199 7.619485 9.496118 4.762896 6.048641 21 C 4.700388 8.699399 10.845677 6.079251 7.033826 22 C 6.072943 9.922697 11.644833 6.964042 7.936032 23 C 6.758913 10.192065 11.232524 6.768056 7.978533 24 C 6.291661 9.293118 9.936048 5.616425 7.124582 25 C 4.977415 7.977615 8.996403 4.482230 6.110310 26 C 5.272037 2.370511 3.620361 2.359419 3.015919 27 C 6.427149 3.618994 2.345917 2.652815 3.658468 28 C 7.589512 4.071030 1.345600 4.035727 4.671501 29 C 7.833583 3.614200 2.349417 4.946732 5.143877 30 C 6.920630 2.343969 3.605361 4.795837 4.706543 31 C 5.607266 1.357382 4.059425 3.682316 3.678118 32 H 8.031535 6.921874 6.834360 4.789862 3.126076 33 H 6.815900 3.428458 5.047681 4.298586 2.133717 34 H 4.126734 4.773927 5.744290 0.976756 3.226543 35 H 2.845952 2.276818 6.219217 3.354608 4.119407 36 H 2.454162 7.241836 10.612191 6.053639 6.876793 37 H 4.424166 8.704563 11.368545 6.578922 7.285239 38 H 6.770023 10.780683 12.690499 7.983597 8.781659 39 H 7.115375 9.736122 9.779895 5.803359 7.449945 40 H 4.918864 7.365090 7.991697 3.636676 5.617678 41 H 6.570412 4.507546 2.585150 2.259024 3.775770 42 H 8.865254 4.503370 2.589681 5.989544 6.111293 43 H 7.355803 2.554364 4.505760 5.762298 5.433485 44 H 4.185746 2.295034 6.138835 3.358724 2.074193 45 H 3.534429 3.822498 6.767267 2.725058 2.042799 46 H 4.195602 4.643421 5.469936 2.619022 5.176613 47 H 3.435427 4.390283 6.570757 3.937694 5.960501 48 H 4.593080 3.474835 4.882203 3.363349 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436778 6.424515 0.000000 9 N 9.142602 11.224851 7.628819 0.000000 10 C 1.317460 1.358415 5.728609 9.908092 0.000000 11 C 2.200894 1.318890 5.661440 11.305608 2.087222 12 C 2.438190 3.602628 3.365111 10.020778 3.475685 13 C 3.302987 4.416510 2.969008 10.004172 4.296499 14 C 4.613321 5.899408 2.476920 10.046574 5.731512 15 C 5.742064 6.935311 3.180507 10.373944 6.785908 16 C 4.721754 6.437774 1.300355 8.885934 5.991417 17 C 6.056164 8.061254 2.302755 7.749729 7.368595 18 C 5.252273 7.373508 1.381611 6.857547 6.554329 19 C 8.216921 10.357767 6.488717 1.157267 9.068010 20 C 5.625528 7.859866 2.467326 5.383990 6.844025 21 C 6.528539 8.775601 3.729658 4.825812 7.701906 22 C 7.243665 9.488812 4.874549 3.504942 8.308166 23 C 7.164636 9.371491 5.086824 2.591443 8.136619 24 C 6.349118 8.516668 4.253986 3.506254 7.324768 25 C 5.527106 7.721976 2.875676 4.827685 6.637492 26 C 4.031326 4.377939 4.428996 11.343428 4.664803 27 C 4.406063 4.487608 5.191665 11.523254 4.790829 28 C 5.488889 5.064296 6.537636 12.839361 5.638492 29 C 6.178768 5.521613 7.207359 13.921160 6.310877 30 C 5.918408 5.428865 6.683411 13.782398 6.215448 31 C 4.911770 4.875577 5.357611 12.558041 5.440469 32 H 2.098083 2.150770 6.349031 9.607216 1.080977 33 H 3.229779 2.145387 6.157750 12.253186 3.146329 34 H 3.235862 5.018455 1.929496 8.155130 4.373583 35 H 5.091606 6.135386 3.316864 10.938076 6.148664 36 H 6.930038 8.955761 3.345054 7.701092 8.227038 37 H 6.898214 9.098009 4.065642 5.629531 8.095802 38 H 8.071166 10.295343 5.831004 3.486233 9.102988 39 H 6.606220 8.662259 4.894165 3.488737 7.461789 40 H 5.122020 7.212864 2.531124 5.640912 6.210710 41 H 4.199305 4.553871 4.943578 10.726036 4.595097 42 H 7.124725 6.246295 8.280073 14.923846 7.134959 43 H 6.711404 6.097379 7.438462 14.687978 6.981592 44 H 3.264291 3.957661 4.076504 10.949289 4.120788 45 H 2.522144 4.181763 2.755608 9.193561 3.747491 46 H 5.637469 6.960701 3.005713 9.656666 6.664919 47 H 6.639166 7.924151 3.473338 10.550741 7.744956 48 H 6.092322 6.951976 4.187309 11.338712 6.995585 11 12 13 14 15 11 C 0.000000 12 C 2.526778 0.000000 13 C 3.387860 1.551792 0.000000 14 C 4.799263 2.545000 1.563319 0.000000 15 C 5.895740 3.918995 2.562197 1.535135 0.000000 16 C 5.460976 2.976573 2.526623 1.506870 2.481703 17 C 7.237237 4.808420 4.825905 3.916764 4.665629 18 C 6.682262 4.390960 4.276531 3.673136 4.351135 19 C 10.351849 8.950568 8.926286 8.920870 9.277210 20 C 7.385783 5.362750 5.287018 4.937541 5.489095 21 C 8.364070 6.396594 6.524355 6.143598 6.775146 22 C 9.235715 7.470998 7.588864 7.340817 7.892298 23 C 9.235430 7.660043 7.623374 7.539379 7.942170 24 C 8.358748 6.822764 6.598826 6.600131 6.885017 25 C 7.391295 5.631056 5.347208 5.240377 5.574387 26 C 3.311980 2.515356 1.525466 2.537232 2.998602 27 C 3.731018 3.582974 2.536060 3.621103 3.663283 28 C 4.390863 4.718162 3.805954 4.763967 4.653379 29 C 4.696739 5.075497 4.348071 5.118540 5.093778 30 C 4.365325 4.385765 3.844211 4.417131 4.636434 31 C 3.675484 3.103683 2.557338 3.122547 3.616533 32 H 3.130745 4.462274 5.222126 6.634948 7.636024 33 H 1.080389 2.862040 3.592680 4.875943 5.919915 34 H 4.384430 2.659759 1.930753 2.487765 3.083569 35 H 4.915124 2.739741 2.164001 1.091830 2.153636 36 H 8.160577 5.769531 5.885387 4.952577 5.662236 37 H 8.606113 6.548499 6.812672 6.305940 7.047790 38 H 10.068668 8.329415 8.548177 8.270012 8.869711 39 H 8.607200 7.279237 6.940803 7.076518 7.228012 40 H 6.848885 5.148656 4.635041 4.618603 4.803537 41 H 4.020780 3.828567 2.732592 3.865126 3.816855 42 H 5.526916 6.122383 5.430865 6.168561 6.056883 43 H 5.009400 5.062144 4.689650 5.088547 5.347394 44 H 2.724532 1.089772 2.184635 2.815761 4.227365 45 H 3.298834 1.089333 2.176865 2.736184 4.181813 46 H 6.072176 4.220919 2.782432 2.168841 1.091215 47 H 6.848079 4.711704 3.512105 2.171721 1.091911 48 H 5.883344 4.244957 2.833855 2.176228 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431750 0.000000 18 C 2.228431 1.363587 0.000000 19 C 7.738005 6.606034 5.700286 0.000000 20 C 3.598217 2.533295 1.473644 4.226724 0.000000 21 C 4.717865 3.027452 2.501069 3.716758 1.398980 22 C 5.973238 4.402494 3.771875 2.452088 2.418959 23 C 6.320297 5.196799 4.266120 1.434176 2.792548 24 C 5.541838 4.933556 3.763099 2.452554 2.418762 25 C 4.160341 3.753879 2.487030 3.717968 1.398167 26 C 3.869716 6.254589 5.763594 10.293891 6.770143 27 C 4.878023 7.244884 6.564947 10.538133 7.382439 28 C 6.127611 8.532009 7.913565 11.874377 8.759856 29 C 6.575954 8.989000 8.555619 12.916940 9.552385 30 C 5.869606 8.217468 7.963348 12.727847 9.094798 31 C 4.530673 6.859881 6.611978 11.483285 7.765740 32 H 6.776096 7.968634 7.066410 8.861282 7.144815 33 H 5.741021 7.650238 7.229992 11.269586 8.082840 34 H 2.448338 4.198281 3.183709 7.098939 3.787535 35 H 2.120211 4.266233 4.331740 9.798992 5.703153 36 H 3.489825 1.079255 2.204844 6.597068 2.932503 37 H 4.820740 2.742268 2.723916 4.581858 2.158092 38 H 6.859423 5.066803 4.644553 2.672308 3.401577 39 H 6.183859 5.870733 4.631892 2.673248 3.401377 40 H 3.783047 4.021852 2.686339 4.590883 2.147741 41 H 4.900818 7.148289 6.294728 9.783826 6.925961 42 H 7.639234 10.054337 9.631248 13.935236 10.622323 43 H 6.509881 8.772628 8.658958 13.615394 9.865336 44 H 3.390329 5.162838 5.012928 9.863194 6.125607 45 H 2.567146 3.953473 3.546087 8.109767 4.479579 46 H 2.769489 4.793329 4.199236 8.596902 5.102592 47 H 2.685391 4.465230 4.391480 9.444865 5.586456 48 H 3.436859 5.699074 5.407454 10.257664 6.537340 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398118 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384513 0.000000 26 C 8.034633 9.074371 9.030398 7.929586 6.722149 27 C 8.706941 9.614774 9.372728 8.158638 7.075308 28 C 10.087062 10.996366 10.732073 9.497167 8.436707 29 C 10.841973 11.850242 11.712319 10.532884 9.391918 30 C 10.318022 11.425062 11.449074 10.364543 9.136080 31 C 8.964133 10.093801 10.177012 9.143546 7.884581 32 H 7.911704 8.349629 8.073573 7.316344 6.821104 33 H 9.087981 10.044868 10.102550 9.209255 8.161299 34 H 5.111359 6.001119 5.843986 4.730795 3.544343 35 H 6.797350 8.065865 8.394494 7.543121 6.170673 36 H 2.929052 4.246111 5.260298 5.270814 4.274895 37 H 1.083932 2.131890 3.383562 3.867447 3.396597 38 H 2.145153 1.083662 2.154603 3.402741 3.867858 39 H 3.867488 3.402913 2.153819 1.083767 2.146010 40 H 3.390394 3.867026 3.388491 2.140878 1.082823 41 H 8.269388 9.062978 8.689303 7.422352 6.439911 42 H 11.918785 12.916370 12.750166 11.550360 10.430773 43 H 11.041131 12.200265 12.307970 11.270222 10.009289 44 H 7.080265 8.232746 8.543669 7.774504 6.545491 45 H 5.411066 6.505237 6.800819 6.088161 4.905688 46 H 6.455758 7.444916 7.324927 6.171428 4.940143 47 H 6.781042 7.939146 8.094422 7.132393 5.818889 48 H 7.837397 8.942196 8.944750 7.837522 6.554524 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784422 2.377725 1.389073 0.000000 31 C 1.392679 2.374773 2.713855 2.389298 1.382113 32 H 5.635008 5.624323 6.446054 7.207868 7.217171 33 H 3.157102 3.669655 4.074426 4.071719 3.605404 34 H 3.200747 3.616818 4.999348 5.880459 5.636595 35 H 2.761571 4.036352 4.988116 5.044744 4.092802 36 H 7.308954 8.320423 9.602258 10.029072 9.213611 37 H 8.333556 9.146200 10.511918 11.152793 10.504734 38 H 10.049804 10.635878 12.019168 12.842970 12.371325 39 H 8.154066 8.199347 9.485619 10.614043 10.586976 40 H 5.908022 6.144682 7.484184 8.489215 8.325819 41 H 2.145501 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736715 3.983697 4.915468 4.970124 4.035669 45 H 3.460783 4.488903 5.708143 6.128153 5.421869 46 H 3.319666 3.649482 4.729378 5.435565 5.219395 47 H 4.008624 4.724900 5.635357 5.959162 5.407604 48 H 2.672422 3.194747 3.928513 4.238807 3.853464 31 32 33 34 35 31 C 0.000000 32 H 6.478650 0.000000 33 H 3.110991 4.160715 0.000000 34 H 4.435241 5.004024 4.964377 0.000000 35 H 2.826506 7.126600 4.787641 3.488941 0.000000 36 H 7.858792 8.777958 8.578586 5.238608 5.210602 37 H 9.129147 8.372721 9.263937 5.639309 6.806693 38 H 11.024739 9.101983 10.881095 7.023393 8.932368 39 H 9.441538 7.363711 9.483345 5.015604 8.081997 40 H 7.132695 6.461571 7.580429 2.761047 5.632116 41 H 3.363318 5.285664 4.227990 3.181221 4.520387 42 H 3.383823 7.988012 4.836112 6.933095 6.051100 43 H 2.132349 8.003822 4.109333 6.554702 4.561180 44 H 2.796538 5.157874 2.684958 3.642903 2.565395 45 H 4.097457 4.597672 3.787448 2.557334 3.027410 46 H 4.243292 7.408108 6.250011 2.659258 3.059987 47 H 4.430726 8.591753 6.841185 3.889477 2.515436 48 H 3.071865 7.889218 5.747709 3.759654 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.316728 0.000000 38 H 4.708806 2.456550 0.000000 39 H 6.282371 4.951177 4.297158 0.000000 40 H 4.743944 4.291756 4.950671 2.470786 0.000000 41 H 8.224240 8.819945 10.106408 7.360388 5.463342 42 H 11.090383 12.235084 13.914258 11.590618 9.507872 43 H 9.719754 11.143916 13.114600 11.545602 9.241541 44 H 6.058537 7.090772 9.037179 8.289032 6.108293 45 H 4.861977 5.513559 7.321519 6.658180 4.598064 46 H 5.801081 6.886438 8.469192 6.398410 4.060919 47 H 5.352367 6.962283 8.867687 7.551855 5.161392 48 H 6.692290 8.111144 9.929700 8.105182 5.719235 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524902 0.000000 44 H 4.474228 5.969104 4.509644 0.000000 45 H 4.571755 7.185849 6.067294 1.770543 0.000000 46 H 3.490873 6.389641 6.052977 4.763504 4.409069 47 H 4.893805 6.872675 5.986157 4.913122 4.827657 48 H 3.557303 5.134193 4.548538 4.419579 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772171 1.768360 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301517 0.0724443 0.0654631 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4759814365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000010 -0.000018 0.000022 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 0.000000289 0.000000128 2 9 -0.000000027 0.000000923 0.000000583 3 9 -0.000000036 0.000000589 0.000000182 4 8 -0.000000277 0.000000481 -0.000000291 5 7 0.000000536 -0.000001104 0.000001326 6 7 0.000000349 -0.000000923 -0.000000083 7 7 0.000001040 -0.000000583 0.000000973 8 7 -0.000000213 -0.000000055 -0.000000936 9 7 -0.000000131 -0.000001906 -0.000000458 10 6 0.000000187 0.000000595 0.000000187 11 6 0.000000516 0.000000548 0.000000002 12 6 0.000000467 0.000001266 0.000000310 13 6 0.000000011 -0.000001249 0.000000156 14 6 -0.000000127 0.000000866 -0.000000213 15 6 -0.000000539 0.000000455 -0.000000378 16 6 0.000000153 0.000000365 -0.000000311 17 6 0.000000390 -0.000000138 -0.000000144 18 6 -0.000000634 -0.000000374 0.000001247 19 6 -0.000000954 -0.000001055 -0.000001245 20 6 -0.000000230 -0.000000384 -0.000001028 21 6 -0.000000100 -0.000000710 -0.000000073 22 6 -0.000000717 -0.000000786 -0.000000181 23 6 0.000000160 -0.000001370 -0.000000662 24 6 -0.000000161 -0.000001132 -0.000000454 25 6 -0.000000681 -0.000000398 -0.000000428 26 6 0.000000227 0.000000713 0.000000024 27 6 -0.000000394 0.000000563 0.000000486 28 6 0.000000305 0.000000762 -0.000000447 29 6 0.000000093 0.000000810 0.000000629 30 6 -0.000000118 0.000001056 0.000000702 31 6 0.000000834 0.000000561 -0.000000269 32 1 0.000000459 -0.000000919 0.000000522 33 1 0.000000484 0.000000188 0.000000691 34 1 -0.000000152 -0.000000100 -0.000000067 35 1 0.000000370 0.000000507 0.000000326 36 1 -0.000000339 0.000000064 -0.000000156 37 1 -0.000000046 -0.000000633 -0.000000226 38 1 -0.000000205 -0.000001039 -0.000000528 39 1 -0.000000581 -0.000001020 -0.000000729 40 1 -0.000000293 -0.000000587 -0.000000461 41 1 -0.000000041 0.000000155 -0.000000002 42 1 0.000000242 0.000001064 0.000000275 43 1 0.000000374 0.000001116 0.000000578 44 1 0.000000376 0.000000169 0.000000745 45 1 0.000000222 0.000000109 0.000000232 46 1 -0.000000262 0.000000472 -0.000000219 47 1 -0.000000236 0.000000880 -0.000000238 48 1 -0.000000311 0.000000899 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 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 0.000001078 RMS 0.000000205 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 36 105 DE= 1.03D-10 DEPred=-5.65D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00251 0.00297 0.00360 0.00407 0.00595 Eigenvalues --- 0.00859 0.00987 0.01252 0.01494 0.01648 Eigenvalues --- 0.01815 0.01904 0.02007 0.02106 0.02125 Eigenvalues --- 0.02175 0.02188 0.02215 0.02217 0.02230 Eigenvalues --- 0.02236 0.02238 0.02261 0.02264 0.02273 Eigenvalues --- 0.02289 0.02298 0.02310 0.02352 0.02460 Eigenvalues --- 0.02540 0.02575 0.02875 0.03319 0.04434 Eigenvalues --- 0.04856 0.04990 0.05179 0.05427 0.05525 Eigenvalues --- 0.05612 0.05928 0.06703 0.07006 0.07218 Eigenvalues --- 0.07431 0.08488 0.08613 0.09608 0.12604 Eigenvalues --- 0.15171 0.15383 0.15735 0.15899 0.15959 Eigenvalues --- 0.15977 0.15997 0.15999 0.16004 0.16015 Eigenvalues --- 0.16033 0.16052 0.16273 0.17241 0.17675 Eigenvalues --- 0.18751 0.19379 0.20302 0.21513 0.22032 Eigenvalues --- 0.22301 0.22703 0.23067 0.23296 0.23473 Eigenvalues --- 0.23811 0.24142 0.24564 0.24782 0.24964 Eigenvalues --- 0.25004 0.25162 0.25746 0.25955 0.26788 Eigenvalues --- 0.27682 0.29205 0.29595 0.30359 0.30870 Eigenvalues --- 0.32934 0.33842 0.34180 0.34564 0.34695 Eigenvalues --- 0.34730 0.34947 0.35005 0.35265 0.35515 Eigenvalues --- 0.35537 0.35565 0.35603 0.35608 0.35683 Eigenvalues --- 0.35814 0.36071 0.36092 0.36365 0.36643 Eigenvalues --- 0.38660 0.40311 0.40683 0.42382 0.42740 Eigenvalues --- 0.43314 0.43675 0.45488 0.46094 0.46211 Eigenvalues --- 0.46841 0.47300 0.47558 0.47573 0.47882 Eigenvalues --- 0.48471 0.49071 0.49764 0.51277 0.52094 Eigenvalues --- 0.52408 0.53025 0.54056 0.55505 0.59920 Eigenvalues --- 0.63774 0.67267 1.30731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-5.95914371D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42564 0.57436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 -0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 -0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 -0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63144 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86450 -0.00000 0.00000 -0.00000 0.00000 1.86450 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26133 -0.00000 -0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 0.00000 1.78787 A8 1.96081 0.00000 -0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12450 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 -0.00000 0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 -0.00000 -0.00000 1.91600 A20 1.89689 -0.00000 -0.00000 -0.00000 -0.00000 1.89689 A21 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 -0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 -0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A28 1.93295 -0.00000 -0.00000 -0.00000 -0.00000 1.93295 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 -0.00000 -0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 -0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 -0.00000 -0.00000 -0.00000 1.98318 A40 2.14092 -0.00000 0.00000 -0.00000 0.00000 2.14092 A41 2.15871 0.00000 -0.00000 0.00000 0.00000 2.15871 A42 1.92825 -0.00000 -0.00000 0.00000 0.00000 1.92825 A43 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10983 A44 2.24488 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A47 2.20662 0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10769 A52 2.09779 -0.00000 -0.00000 -0.00000 -0.00000 2.09779 A53 2.07757 -0.00000 0.00000 -0.00000 0.00000 2.07757 A54 2.08974 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.304607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977028 7.926717 6.671582 2 9 0 -1.995457 10.816323 2.821836 3 9 0 2.361755 9.384811 -0.060064 4 8 0 1.085289 8.420420 4.463543 5 7 0 1.126611 11.194091 5.091343 6 7 0 2.136278 10.915649 5.946897 7 7 0 2.712348 12.610398 4.572608 8 7 0 -0.491017 7.381836 6.489716 9 7 0 3.766951 4.254483 11.993193 10 6 0 3.059228 11.788153 5.596754 11 6 0 1.491656 12.203722 4.282786 12 6 0 -0.102495 10.427929 5.113352 13 6 0 -0.055457 9.191597 4.176692 14 6 0 -1.349976 8.337180 4.372019 15 6 0 -1.364833 7.114947 3.443274 16 6 0 -1.476359 7.878741 5.801885 17 6 0 -2.193048 7.230471 8.033368 18 6 0 -0.873622 7.014383 7.765430 19 6 0 2.984418 4.723211 11.281012 20 6 0 0.121733 6.432067 8.682927 21 6 0 -0.114357 6.373194 10.060585 22 6 0 0.817839 5.811632 10.914936 23 6 0 2.013775 5.303463 10.398956 24 6 0 2.264863 5.364425 9.025772 25 6 0 1.323545 5.925155 8.179380 26 6 0 0.066493 9.650689 2.727067 27 6 0 1.175778 9.299293 1.962181 28 6 0 1.278306 9.739970 0.654525 29 6 0 0.313151 10.529159 0.055917 30 6 0 -0.798744 10.887141 0.807623 31 6 0 -0.898469 10.445652 2.113524 32 1 0 4.014155 11.838596 6.100820 33 1 0 0.844489 12.606675 3.517251 34 1 0 0.922076 7.982232 5.321101 35 1 0 -2.207827 8.970869 4.138305 36 1 0 -2.743244 7.005137 8.934090 37 1 0 -1.027618 6.784207 10.475230 38 1 0 0.628347 5.771993 11.981165 39 1 0 3.192685 4.970720 8.627406 40 1 0 1.513010 5.967400 7.114099 41 1 0 1.952769 8.683996 2.394439 42 1 0 0.432500 10.852802 -0.970793 43 1 0 -1.588966 11.502907 0.395287 44 1 0 -0.928823 11.082244 4.836482 45 1 0 -0.243723 10.104459 6.143919 46 1 0 -0.480528 6.499507 3.616449 47 1 0 -2.253870 6.508308 3.627321 48 1 0 -1.373948 7.424055 2.396774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912621 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649903 4.233975 4.798170 0.000000 5 N 5.478389 3.878231 5.597863 2.844133 0.000000 6 N 5.966974 5.181419 6.203055 3.087246 1.352380 7 N 7.662347 5.333604 5.655880 4.496125 2.188510 8 N 2.551514 5.245225 7.419558 2.769255 4.370979 9 N 9.342703 12.663999 13.174818 9.013432 10.137312 10 C 7.245850 5.847603 6.185638 4.064755 2.084073 11 C 6.630856 4.027308 5.250113 3.809355 1.344015 12 C 4.116683 2.997532 5.824506 2.421400 1.448513 13 C 4.044747 2.870360 4.881634 1.406520 2.498770 14 C 2.846712 2.994305 5.875188 2.438405 3.848747 15 C 3.698664 3.805793 5.595813 2.957753 5.055971 16 C 1.735132 4.216580 7.166716 2.940513 4.274561 17 C 1.718676 6.329095 9.533680 4.990703 5.948608 18 C 2.540310 6.336590 8.793461 4.088610 5.349919 19 C 8.188292 11.553476 12.277549 7.984605 9.145257 20 C 3.985199 7.619487 9.496120 4.762897 6.048647 21 C 4.700390 8.699392 10.845668 6.079240 7.033806 22 C 6.072945 9.922692 11.644824 6.964034 7.936022 23 C 6.758913 10.192071 11.232524 6.768060 7.978554 24 C 6.291660 9.293134 9.936061 5.616443 7.124631 25 C 4.977413 7.977629 8.996418 4.482249 6.110356 26 C 5.272030 2.370511 3.620362 2.359418 3.015914 27 C 6.427148 3.618994 2.345918 2.652814 3.658461 28 C 7.589514 4.071031 1.345600 4.035726 4.671491 29 C 7.833582 3.614200 2.349418 4.946730 5.143866 30 C 6.920625 2.343969 3.605362 4.795836 4.706534 31 C 5.607258 1.357382 4.059424 3.682316 3.678113 32 H 8.031514 6.921865 6.834324 4.789871 3.126075 33 H 6.815849 3.428447 5.047741 4.298626 2.133718 34 H 4.126729 4.773928 5.744288 0.976756 3.226556 35 H 2.845947 2.276816 6.219222 3.354606 4.119402 36 H 2.454162 7.241821 10.612195 6.053634 6.876760 37 H 4.424169 8.704545 11.368528 6.578902 7.285192 38 H 6.770025 10.780673 12.690483 7.983583 8.781632 39 H 7.115373 9.736146 9.779917 5.803387 7.450017 40 H 4.918861 7.365115 7.991726 3.636715 5.617753 41 H 6.570412 4.507546 2.585150 2.259023 3.775765 42 H 8.865255 4.503370 2.589682 5.989543 6.111281 43 H 7.355795 2.554364 4.505760 5.762298 5.433476 44 H 4.185700 2.295042 6.138839 3.358725 2.074191 45 H 3.534395 3.822506 6.767261 2.725055 2.042799 46 H 4.195626 4.643416 5.469945 2.619018 5.176613 47 H 3.435457 4.390282 6.570774 3.937692 5.960501 48 H 4.593094 3.474829 4.882223 3.363350 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436796 6.424540 0.000000 9 N 9.142642 11.224909 7.628819 0.000000 10 C 1.317460 1.358414 5.728634 9.908152 0.000000 11 C 2.200894 1.318890 5.661459 11.305650 2.087221 12 C 2.438190 3.602626 3.365117 10.020791 3.475684 13 C 3.302980 4.416525 2.969011 10.004178 4.296503 14 C 4.613319 5.899416 2.476920 10.046574 5.731516 15 C 5.742058 6.935329 3.180502 10.373937 6.785915 16 C 4.721756 6.437777 1.300355 8.885934 5.991422 17 C 6.056151 8.061228 2.302755 7.749729 7.368580 18 C 5.252279 7.373512 1.381613 6.857547 6.554338 19 C 8.216958 10.357819 6.488717 1.157267 9.068064 20 C 5.625545 7.859885 2.467326 5.383990 6.844049 21 C 6.528528 8.775584 3.729656 4.825812 7.701897 22 C 7.243665 9.488810 4.874548 3.504942 8.308170 23 C 7.164668 9.371534 5.086824 2.591442 8.136666 24 C 6.349180 8.516751 4.253987 3.506255 7.324852 25 C 5.527164 7.722050 2.875677 4.827685 6.637568 26 C 4.031307 4.377950 4.429000 11.343435 4.664796 27 C 4.406033 4.487627 5.191669 11.523258 4.790818 28 C 5.488855 5.064307 6.537641 12.839365 5.638472 29 C 6.178738 5.521612 7.207364 13.921165 6.310854 30 C 5.918387 5.428858 6.683415 13.782405 6.215428 31 C 4.911755 4.875574 5.357616 12.558048 5.440457 32 H 2.098082 2.150770 6.349057 9.607286 1.080977 33 H 3.229779 2.145388 6.157765 12.253223 3.146329 34 H 3.235868 5.018490 1.929499 8.155135 4.373607 35 H 5.091603 6.135382 3.316865 10.938077 6.148661 36 H 6.930019 8.955723 3.345055 7.701094 8.227013 37 H 6.898177 9.097956 4.065640 5.629530 8.095760 38 H 8.071149 10.295318 5.831002 3.486233 9.102970 39 H 6.606308 8.662379 4.894166 3.488738 7.461907 40 H 5.122108 7.212976 2.531128 5.640912 6.210821 41 H 4.199274 4.553901 4.943582 10.726038 4.595091 42 H 7.124693 6.246291 8.280077 14.923850 7.134932 43 H 6.711385 6.097365 7.438466 14.687985 6.981572 44 H 3.264294 3.957652 4.076502 10.949297 4.120786 45 H 2.522152 4.181759 2.755613 9.193570 3.747493 46 H 5.637461 6.960725 3.005708 9.656658 6.664928 47 H 6.639162 7.924165 3.473328 10.550726 7.744962 48 H 6.092314 6.951995 4.187305 11.338707 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895756 3.918994 2.562195 1.535135 0.000000 16 C 5.460974 2.976566 2.526620 1.506870 2.481706 17 C 7.237205 4.808393 4.825895 3.916766 4.665645 18 C 6.682259 4.390951 4.276529 3.673138 4.351141 19 C 10.351886 8.950579 8.926291 8.920870 9.277203 20 C 7.385793 5.362747 5.287018 4.937541 5.489095 21 C 8.364048 6.396572 6.524344 6.143597 6.775152 22 C 9.235705 7.470983 7.588856 7.340816 7.892301 23 C 9.235460 7.660050 7.623378 7.539380 7.942165 24 C 8.358813 6.822792 6.598842 6.600133 6.885006 25 C 7.391354 5.631083 5.347224 5.240380 5.574377 26 C 3.311998 2.515357 1.525467 2.537234 2.998606 27 C 3.731045 3.582972 2.536059 3.621107 3.663292 28 C 4.390885 4.718160 3.805955 4.763973 4.653391 29 C 4.696750 5.075496 4.348072 5.118544 5.093787 30 C 4.365327 4.385766 3.844213 4.417134 4.636439 31 C 3.675487 3.103685 2.557340 3.122549 3.616535 32 H 3.130745 4.462273 5.222127 6.634951 7.636028 33 H 1.080389 2.862036 3.592704 4.875951 5.919937 34 H 4.384461 2.659763 1.930753 2.487763 3.083564 35 H 4.915119 2.739738 2.163999 1.091829 2.153636 36 H 8.160533 5.769497 5.885376 4.952578 5.662255 37 H 8.606059 6.548458 6.812651 6.305936 7.047802 38 H 10.068638 8.329389 8.548162 8.270009 8.869716 39 H 8.607296 7.279280 6.940828 7.076521 7.227994 40 H 6.848978 5.148705 4.635072 4.618609 4.803519 41 H 4.020815 3.828564 2.732591 3.865129 3.816864 42 H 5.526924 6.122382 5.430866 6.168566 6.056893 43 H 5.009394 5.062145 4.689651 5.088550 5.347397 44 H 2.724520 1.089772 2.184636 2.815754 4.227361 45 H 3.298827 1.089333 2.176866 2.736184 4.181812 46 H 6.072198 4.220916 2.782428 2.168840 1.091215 47 H 6.848090 4.711702 3.512103 2.171721 1.091911 48 H 5.883362 4.244956 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738005 6.606034 5.700285 0.000000 20 C 3.598217 2.533295 1.473644 4.226724 0.000000 21 C 4.717864 3.027456 2.501069 3.716758 1.398980 22 C 5.973238 4.402496 3.771875 2.452088 2.418960 23 C 6.320297 5.196800 4.266120 1.434176 2.792549 24 C 5.541838 4.933555 3.763099 2.452553 2.418762 25 C 4.160341 3.753877 2.487029 3.717968 1.398167 26 C 3.869716 6.254584 5.763595 10.293896 6.770144 27 C 4.878026 7.244883 6.564949 10.538136 7.382441 28 C 6.127615 8.532010 7.913569 11.874380 8.759858 29 C 6.575957 8.988999 8.555622 12.916944 9.552387 30 C 5.869608 8.217464 7.963350 12.727852 9.094800 31 C 4.530674 6.859875 6.611979 11.483291 7.765741 32 H 6.776102 7.968622 7.066423 8.861346 7.144844 33 H 5.741015 7.650197 7.229984 11.269618 8.082845 34 H 2.448337 4.198277 3.183709 7.098944 3.787537 35 H 2.120210 4.266230 4.331740 9.798992 5.703153 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820739 2.742274 2.723915 4.581858 2.158092 38 H 6.859422 5.066806 4.644552 2.672308 3.401577 39 H 6.183860 5.870730 4.631891 2.673248 3.401377 40 H 3.783049 4.021849 2.686340 4.590883 2.147741 41 H 4.900820 7.148290 6.294730 9.783827 6.925962 42 H 7.639238 10.054338 9.631251 13.935239 10.622325 43 H 6.509882 8.772623 8.658959 13.615400 9.865338 44 H 3.390314 5.162800 5.012911 9.863199 6.125598 45 H 2.567139 3.953441 3.546074 8.109774 4.479574 46 H 2.769494 4.793350 4.199245 8.596895 5.102594 47 H 2.685394 4.465251 4.391485 9.444851 5.586453 48 H 3.436860 5.699087 5.407460 10.257659 6.537340 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034623 9.074364 9.030403 7.929601 6.722165 27 C 8.706932 9.614766 9.372731 8.158653 7.075324 28 C 10.087053 10.996358 10.732076 9.497182 8.436723 29 C 10.841964 11.850235 11.712322 10.532899 9.391933 30 C 10.318014 11.425056 11.449079 10.364558 9.136094 31 C 8.964125 10.093796 10.177017 9.143562 7.884596 32 H 7.911699 8.349638 8.073628 7.316438 6.821187 33 H 9.087953 10.044853 10.102575 9.209314 8.161351 34 H 5.111350 6.001113 5.843991 4.730812 3.544362 35 H 6.797347 8.065864 8.394495 7.543125 6.170676 36 H 2.929060 4.246118 5.260301 5.270814 4.274894 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867858 39 H 3.867487 3.402914 2.153819 1.083767 2.146010 40 H 3.390394 3.867026 3.388491 2.140878 1.082823 41 H 8.269377 9.062969 8.689305 7.422367 6.439927 42 H 11.918777 12.916363 12.750169 11.550375 10.430788 43 H 11.041124 12.200260 12.307975 11.270237 10.009303 44 H 7.080237 8.232726 8.543671 7.774525 6.545509 45 H 5.411040 6.505219 6.800824 6.088186 4.905713 46 H 6.455767 7.444921 7.324922 6.171415 4.940132 47 H 6.781051 7.939149 8.094411 7.132369 5.818866 48 H 7.837402 8.942199 8.944747 7.837515 6.554517 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634996 5.624303 6.446024 7.207836 7.217146 33 H 3.157138 3.669710 4.074481 4.071759 3.605426 34 H 3.200747 3.616817 4.999347 5.880458 5.636595 35 H 2.761572 4.036355 4.988121 5.044748 4.092805 36 H 7.308947 8.320421 9.602258 10.029070 9.213604 37 H 8.333537 9.146181 10.511901 11.152776 10.504717 38 H 10.049791 10.635863 12.019154 12.842956 12.371312 39 H 8.154090 8.199371 9.485643 10.614065 10.586999 40 H 5.908052 6.144713 7.484214 8.489242 8.325845 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983700 4.915473 4.970131 4.035677 45 H 3.460783 4.488899 5.708141 6.128152 5.421872 46 H 3.319666 3.649487 4.729385 5.435569 5.219396 47 H 4.008628 4.724910 5.635372 5.959175 5.407612 48 H 2.672427 3.194760 3.928529 4.238819 3.853470 31 32 33 34 35 31 C 0.000000 32 H 6.478634 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004045 4.964410 0.000000 35 H 2.826507 7.126597 4.787633 3.488939 0.000000 36 H 7.858783 8.777938 8.578532 5.238604 5.210598 37 H 9.129129 8.372682 9.263876 5.639292 6.806688 38 H 11.024727 9.101969 10.881059 7.023381 8.932365 39 H 9.441562 7.363843 9.483434 5.015628 8.082001 40 H 7.132722 6.461688 7.580515 2.761086 5.632122 41 H 3.363317 5.285648 4.228050 3.181218 4.520389 42 H 3.383823 7.987976 4.836150 6.933094 6.051105 43 H 2.132349 8.003797 4.109339 6.554703 4.561183 44 H 2.796547 5.157873 2.684939 3.642904 2.565387 45 H 4.097462 4.597675 3.787437 2.557335 3.027411 46 H 4.243291 7.408114 6.250041 2.659250 3.059987 47 H 4.430730 8.591758 6.841200 3.889469 2.515438 48 H 3.071866 7.889220 5.747737 3.759651 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316743 0.000000 38 H 4.708815 2.456550 0.000000 39 H 6.282369 4.951176 4.297158 0.000000 40 H 4.743940 4.291757 4.950672 2.470785 0.000000 41 H 8.224241 8.819925 10.106392 7.360413 5.463375 42 H 11.090383 12.235067 13.914244 11.590640 9.507898 43 H 9.719745 11.143900 13.114588 11.545624 9.241565 44 H 6.058491 7.090724 9.037147 8.289068 6.108332 45 H 4.861940 5.513513 7.321490 6.658220 4.598111 46 H 5.801108 6.886454 8.469201 6.398389 4.060898 47 H 5.352394 6.962304 8.867697 7.551820 5.161355 48 H 6.692306 8.111153 9.929705 8.105169 5.719224 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969111 4.509652 0.000000 45 H 4.571749 7.185849 6.067298 1.770541 0.000000 46 H 3.490878 6.389647 6.052977 4.763499 4.409066 47 H 4.893814 6.872689 5.986164 4.913116 4.827656 48 H 3.557317 5.134206 4.548540 4.419577 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301518 0.0724440 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754075897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000011 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000018 0.000000340 0.000000019 2 9 0.000000277 0.000000824 0.000000468 3 9 -0.000000024 0.000000589 0.000000071 4 8 -0.000000064 0.000000080 -0.000000031 5 7 0.000000362 -0.000000126 0.000000411 6 7 0.000000445 -0.000000365 0.000000403 7 7 0.000000669 -0.000000334 0.000000655 8 7 -0.000000073 -0.000000037 -0.000000225 9 7 -0.000000510 -0.000001646 -0.000000855 10 6 0.000000575 -0.000000379 0.000000399 11 6 0.000000616 0.000000100 0.000000507 12 6 0.000000264 0.000000151 0.000000326 13 6 0.000000134 0.000000241 0.000000091 14 6 -0.000000083 0.000000426 0.000000055 15 6 -0.000000308 0.000000616 -0.000000173 16 6 -0.000000259 0.000000298 -0.000000138 17 6 -0.000000093 0.000000015 -0.000000171 18 6 -0.000000253 -0.000000259 0.000000012 19 6 -0.000000319 -0.000001473 -0.000000614 20 6 -0.000000224 -0.000000488 -0.000000374 21 6 -0.000000200 -0.000000662 -0.000000354 22 6 -0.000000351 -0.000000917 -0.000000425 23 6 -0.000000389 -0.000001092 -0.000000619 24 6 -0.000000399 -0.000000938 -0.000000698 25 6 -0.000000356 -0.000000626 -0.000000471 26 6 0.000000083 0.000000528 0.000000172 27 6 -0.000000021 0.000000471 0.000000110 28 6 0.000000026 0.000000643 0.000000196 29 6 0.000000140 0.000000909 0.000000341 30 6 0.000000228 0.000000964 0.000000437 31 6 0.000000263 0.000000707 0.000000359 32 1 0.000000543 -0.000000719 0.000000431 33 1 0.000000602 0.000000211 0.000000661 34 1 -0.000000093 -0.000000089 -0.000000119 35 1 0.000000033 0.000000617 0.000000165 36 1 -0.000000125 -0.000000060 -0.000000161 37 1 -0.000000099 -0.000000601 -0.000000239 38 1 -0.000000226 -0.000001121 -0.000000454 39 1 -0.000000471 -0.000001027 -0.000000699 40 1 -0.000000366 -0.000000495 -0.000000466 41 1 -0.000000079 0.000000245 -0.000000035 42 1 0.000000168 0.000001058 0.000000381 43 1 0.000000317 0.000001164 0.000000556 44 1 0.000000404 0.000000302 0.000000488 45 1 0.000000274 -0.000000017 0.000000298 46 1 -0.000000395 0.000000439 -0.000000313 47 1 -0.000000377 0.000000737 -0.000000255 48 1 -0.000000286 0.000000796 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001646 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000041 Search for a local minimum. Step number 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 36 106 DE= -7.64D-11 DEPred=-9.30D-11 R= 8.21D-01 Trust test= 8.21D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00236 0.00288 0.00381 0.00411 0.00557 Eigenvalues --- 0.00850 0.00988 0.01223 0.01487 0.01653 Eigenvalues --- 0.01815 0.01903 0.02020 0.02106 0.02125 Eigenvalues --- 0.02175 0.02187 0.02215 0.02216 0.02231 Eigenvalues --- 0.02237 0.02239 0.02261 0.02264 0.02273 Eigenvalues --- 0.02291 0.02298 0.02310 0.02351 0.02461 Eigenvalues --- 0.02540 0.02563 0.02862 0.03316 0.04422 Eigenvalues --- 0.04820 0.04961 0.05165 0.05400 0.05539 Eigenvalues --- 0.05613 0.05940 0.06696 0.06986 0.07293 Eigenvalues --- 0.07338 0.08497 0.08604 0.09626 0.12589 Eigenvalues --- 0.15245 0.15346 0.15694 0.15895 0.15955 Eigenvalues --- 0.15976 0.15997 0.15999 0.16004 0.16014 Eigenvalues --- 0.16033 0.16043 0.16269 0.17223 0.17693 Eigenvalues --- 0.19015 0.19281 0.20417 0.21618 0.22030 Eigenvalues --- 0.22283 0.22716 0.23065 0.23292 0.23381 Eigenvalues --- 0.23794 0.24114 0.24554 0.24798 0.24951 Eigenvalues --- 0.25004 0.25177 0.25767 0.25993 0.26921 Eigenvalues --- 0.27533 0.29198 0.29613 0.30379 0.30751 Eigenvalues --- 0.32930 0.33837 0.34203 0.34539 0.34694 Eigenvalues --- 0.34730 0.34942 0.35008 0.35190 0.35516 Eigenvalues --- 0.35536 0.35567 0.35600 0.35609 0.35680 Eigenvalues --- 0.35817 0.36070 0.36080 0.36353 0.36643 Eigenvalues --- 0.38538 0.40345 0.40529 0.42393 0.42718 Eigenvalues --- 0.43296 0.43642 0.45570 0.46077 0.46170 Eigenvalues --- 0.46835 0.47311 0.47544 0.47649 0.47893 Eigenvalues --- 0.48463 0.49062 0.49943 0.51306 0.52026 Eigenvalues --- 0.52485 0.53060 0.54062 0.55495 0.59906 Eigenvalues --- 0.63707 0.67240 1.30571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.34089681D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35982200D-03 Quartic linear search produced a step of 0.26116. Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 0.00000 2.56508 R4 2.54282 0.00000 -0.00000 0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 -0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 0.00000 2.53982 R9 2.73729 0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 0.00000 -0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 -0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 -0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 0.00000 -0.00000 2.06341 R28 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 -0.00000 0.00000 0.00000 2.71020 R33 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 -0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 -0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 -0.00000 0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 -0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 -0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 -0.00000 0.00000 0.00000 1.91600 A20 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89688 A21 1.91592 0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 -0.00000 0.00000 1.92458 A23 1.86918 -0.00000 -0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 -0.00000 0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 -0.00000 0.00000 1.92774 A27 1.94719 0.00000 -0.00000 -0.00000 -0.00000 1.94719 A28 1.93295 -0.00000 -0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 -0.00000 0.00000 0.00000 1.88247 A30 1.90820 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 -0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 -0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 0.00000 1.88832 A39 1.98318 -0.00000 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3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D47 -1.07736 0.00000 0.00000 0.00000 0.00000 -1.07735 D48 -0.01144 -0.00000 -0.00000 -0.00000 -0.00000 -0.01145 D49 -3.13674 -0.00000 -0.00000 0.00000 -0.00000 -3.13674 D50 2.06645 0.00000 -0.00000 -0.00000 -0.00000 2.06645 D51 -1.05884 0.00000 -0.00000 -0.00000 -0.00000 -1.05884 D52 -2.10762 -0.00000 -0.00000 -0.00000 -0.00000 -2.10762 D53 1.05027 -0.00000 -0.00000 0.00000 -0.00000 1.05027 D54 1.00237 -0.00000 -0.00000 0.00000 -0.00000 1.00237 D55 3.09682 -0.00000 -0.00000 0.00000 -0.00000 3.09682 D56 -1.09521 -0.00000 -0.00000 0.00000 -0.00000 -1.09522 D57 -1.14168 0.00000 -0.00000 0.00000 0.00000 -1.14168 D58 0.95277 0.00000 -0.00000 0.00000 0.00000 0.95277 D59 3.04392 0.00000 -0.00000 0.00000 0.00000 3.04392 D60 3.07894 -0.00000 -0.00000 0.00000 -0.00000 3.07894 D61 -1.10980 -0.00000 -0.00000 0.00000 -0.00000 -1.10980 D62 0.98135 -0.00000 -0.00000 0.00000 -0.00000 0.98135 D63 2.38500 -0.00000 -0.00001 -0.00002 -0.00003 2.38498 D64 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0.00000 -3.13206 D82 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D83 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D84 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D85 0.00655 -0.00000 -0.00000 0.00000 -0.00000 0.00655 D86 3.13908 -0.00000 -0.00000 0.00000 -0.00000 3.13908 D87 -3.11736 -0.00000 -0.00000 0.00000 0.00000 -3.11736 D88 0.01518 0.00000 -0.00000 0.00000 0.00000 0.01518 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D92 -3.13175 0.00000 0.00000 0.00000 0.00000 -3.13175 D93 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D94 0.00256 0.00000 0.00000 -0.00000 0.00000 0.00256 D95 -0.00392 0.00000 0.00000 -0.00000 -0.00000 -0.00392 D96 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D97 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 -0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 -0.00000 -0.00000 -0.00000 3.13812 D100 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-3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 -0.00000 0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.871260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977018 7.926745 6.671592 2 9 0 -1.995465 10.816305 2.821824 3 9 0 2.361774 9.384827 -0.060052 4 8 0 1.085294 8.420434 4.463552 5 7 0 1.126593 11.194106 5.091342 6 7 0 2.136255 10.915678 5.946908 7 7 0 2.712326 12.610419 4.572608 8 7 0 -0.491015 7.381830 6.489715 9 7 0 3.766942 4.254437 11.993177 10 6 0 3.059203 11.788185 5.596765 11 6 0 1.491639 12.203732 4.282780 12 6 0 -0.102508 10.427936 5.113349 13 6 0 -0.055456 9.191601 4.176693 14 6 0 -1.349971 8.337174 4.372018 15 6 0 -1.364813 7.114937 3.443280 16 6 0 -1.476355 7.878742 5.801887 17 6 0 -2.193038 7.230498 8.033379 18 6 0 -0.873617 7.014391 7.765433 19 6 0 2.984411 4.723175 11.280999 20 6 0 0.121736 6.432065 8.682927 21 6 0 -0.114331 6.373233 10.060590 22 6 0 0.817861 5.811661 10.914938 23 6 0 2.013772 5.303439 10.398948 24 6 0 2.264837 5.364360 9.025758 25 6 0 1.323522 5.925102 8.179370 26 6 0 0.066496 9.650689 2.727067 27 6 0 1.175788 9.299302 1.962187 28 6 0 1.278318 9.739977 0.654531 29 6 0 0.313159 10.529156 0.055917 30 6 0 -0.798744 10.887129 0.807616 31 6 0 -0.898471 10.445642 2.113517 32 1 0 4.014125 11.838639 6.100838 33 1 0 0.844476 12.606673 3.517235 34 1 0 0.922078 7.982240 5.321106 35 1 0 -2.207825 8.970855 4.138297 36 1 0 -2.743231 7.005176 8.934105 37 1 0 -1.027571 6.784287 10.475242 38 1 0 0.628388 5.772053 11.981171 39 1 0 3.192638 4.970615 8.627384 40 1 0 1.512969 5.967317 7.114084 41 1 0 1.952782 8.684013 2.394451 42 1 0 0.432509 10.852797 -0.970794 43 1 0 -1.588970 11.502886 0.395274 44 1 0 -0.928839 11.082244 4.836473 45 1 0 -0.243738 10.104469 6.143916 46 1 0 -0.480503 6.499506 3.616461 47 1 0 -2.253845 6.508291 3.627325 48 1 0 -1.373926 7.424040 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912608 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649897 4.233975 4.798171 0.000000 5 N 5.478363 3.878234 5.597859 2.844132 0.000000 6 N 5.966946 5.181422 6.203058 3.087249 1.352380 7 N 7.662321 5.333610 5.655870 4.496121 2.188510 8 N 2.551514 5.245228 7.419558 2.769257 4.370989 9 N 9.342703 12.664010 13.174814 9.013436 10.137345 10 C 7.245821 5.847608 6.185637 4.064756 2.084073 11 C 6.630832 4.027312 5.250100 3.809349 1.344015 12 C 4.116660 2.997534 5.824503 2.421399 1.448513 13 C 4.044738 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994303 5.875191 2.438406 3.848747 15 C 3.698680 3.805792 5.595819 2.957752 5.055970 16 C 1.735131 4.216577 7.166718 2.940512 4.274558 17 C 1.718676 6.329088 9.533680 4.990698 5.948590 18 C 2.540310 6.336590 8.793460 4.088607 5.349918 19 C 8.188292 11.553486 12.277545 7.984608 9.145288 20 C 3.985199 7.619490 9.496118 4.762896 6.048657 21 C 4.700392 8.699385 10.845653 6.079225 7.033786 22 C 6.072946 9.922690 11.644809 6.964022 7.936013 23 C 6.758912 10.192080 11.232520 6.768062 7.978579 24 C 6.291657 9.293152 9.936070 5.616461 7.124687 25 C 4.977410 7.977646 8.996429 4.482269 6.110409 26 C 5.272024 2.370511 3.620361 2.359418 3.015914 27 C 6.427145 3.618994 2.345918 2.652814 3.658458 28 C 7.589513 4.071031 1.345600 4.035726 4.671488 29 C 7.833579 3.614200 2.349418 4.946731 5.143865 30 C 6.920619 2.343969 3.605362 4.795836 4.706535 31 C 5.607249 1.357382 4.059424 3.682316 3.678114 32 H 8.031485 6.921870 6.834327 4.789874 3.126075 33 H 6.815828 3.428452 5.047719 4.298617 2.133718 34 H 4.126722 4.773929 5.744287 0.976756 3.226562 35 H 2.845946 2.276814 6.219223 3.354606 4.119403 36 H 2.454162 7.241812 10.612195 6.053628 6.876736 37 H 4.424173 8.704527 11.368504 6.578875 7.285143 38 H 6.770028 10.780665 12.690462 7.983564 8.781606 39 H 7.115369 9.736172 9.779936 5.803418 7.450099 40 H 4.918856 7.365141 7.991750 3.636759 5.617838 41 H 6.570412 4.507546 2.585150 2.259023 3.775762 42 H 8.865253 4.503370 2.589682 5.989543 6.111279 43 H 7.355788 2.554364 4.505760 5.762298 5.433478 44 H 4.185674 2.295044 6.138837 3.358725 2.074192 45 H 3.534366 3.822507 6.767259 2.725055 2.042799 46 H 4.195643 4.643416 5.469951 2.619017 5.176612 47 H 3.435484 4.390282 6.570780 3.937691 5.960501 48 H 4.593109 3.474829 4.882229 3.363349 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436808 6.424549 0.000000 9 N 9.142682 11.224949 7.628819 0.000000 10 C 1.317460 1.358414 5.728644 9.908196 0.000000 11 C 2.200894 1.318890 5.661468 11.305685 2.087221 12 C 2.438190 3.602627 3.365127 10.020816 3.475684 13 C 3.302983 4.416524 2.969015 10.004186 4.296505 14 C 4.613320 5.899416 2.476919 10.046571 5.731517 15 C 5.742061 6.935327 3.180491 10.373914 6.785916 16 C 4.721753 6.437774 1.300355 8.885934 5.991419 17 C 6.056128 8.061208 2.302755 7.749728 7.368557 18 C 5.252276 7.373510 1.381613 6.857546 6.554335 19 C 8.216994 10.357855 6.488716 1.157267 9.068102 20 C 5.625555 7.859894 2.467326 5.383989 6.844058 21 C 6.528501 8.775559 3.729653 4.825812 7.701868 22 C 7.243651 9.488796 4.874545 3.504942 8.308154 23 C 7.164698 9.371562 5.086823 2.591442 8.136696 24 C 6.349250 8.516816 4.253988 3.506255 7.324926 25 C 5.527230 7.722109 2.875680 4.827685 6.637634 26 C 4.031312 4.377949 4.429002 11.343440 4.664799 27 C 4.406038 4.487621 5.191670 11.523259 4.790819 28 C 5.488859 5.064301 6.537642 12.839364 5.638473 29 C 6.178742 5.521609 7.207365 13.921167 6.310857 30 C 5.918391 5.428858 6.683417 13.782411 6.215432 31 C 4.911759 4.875576 5.357618 12.558056 5.440461 32 H 2.098082 2.150770 6.349067 9.607334 1.080977 33 H 3.229779 2.145388 6.157772 12.253255 3.146329 34 H 3.235879 5.018493 1.929500 8.155139 4.373615 35 H 5.091604 6.135384 3.316866 10.938079 6.148663 36 H 6.929990 8.955697 3.345055 7.701093 8.226984 37 H 6.898115 9.097897 4.065634 5.629531 8.095694 38 H 8.071114 10.295283 5.830998 3.486233 9.102931 39 H 6.606412 8.662477 4.894169 3.488738 7.462019 40 H 5.122213 7.213069 2.531134 5.640912 6.210926 41 H 4.199278 4.553892 4.943582 10.726036 4.595091 42 H 7.124696 6.246287 8.280078 14.923851 7.134935 43 H 6.711389 6.097367 7.438468 14.687993 6.981576 44 H 3.264293 3.957654 4.076513 10.949324 4.120785 45 H 2.522149 4.181759 2.755628 9.193599 3.747491 46 H 5.637463 6.960721 3.005694 9.656629 6.664927 47 H 6.639164 7.924164 3.473315 10.550696 7.744963 48 H 6.092317 6.951994 4.187296 11.338685 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387874 1.551793 0.000000 14 C 4.799268 2.544999 1.563318 0.000000 15 C 5.895754 3.918994 2.562195 1.535135 0.000000 16 C 5.460971 2.976563 2.526619 1.506870 2.481706 17 C 7.237188 4.808378 4.825889 3.916766 4.665653 18 C 6.682258 4.390951 4.276528 3.673137 4.351137 19 C 10.351917 8.950602 8.926298 8.920867 9.277183 20 C 7.385802 5.362757 5.287020 4.937540 5.489084 21 C 8.364028 6.396558 6.524332 6.143592 6.775148 22 C 9.235696 7.470978 7.588849 7.340812 7.892292 23 C 9.235485 7.660070 7.623383 7.539377 7.942146 24 C 8.358869 6.822834 6.598861 6.600133 6.884979 25 C 7.391405 5.631124 5.347244 5.240380 5.574352 26 C 3.311994 2.515356 1.525467 2.537235 2.998607 27 C 3.731036 3.582970 2.536060 3.621109 3.663296 28 C 4.390875 4.718159 3.805955 4.763975 4.653396 29 C 4.696743 5.075495 4.348072 5.118546 5.093791 30 C 4.365325 4.385766 3.844213 4.417135 4.636441 31 C 3.675487 3.103685 2.557340 3.122549 3.616537 32 H 3.130745 4.462273 5.222129 6.634952 7.636030 33 H 1.080389 2.862037 3.592698 4.875948 5.919932 34 H 4.384463 2.659769 1.930754 2.487760 3.083556 35 H 4.915120 2.739739 2.163999 1.091829 2.153636 36 H 8.160511 5.769479 5.885368 4.952579 5.662265 37 H 8.606009 6.548421 6.812627 6.305929 7.047805 38 H 10.068611 8.329372 8.548148 8.270004 8.869711 39 H 8.607379 7.279340 6.940857 7.076522 7.227961 40 H 6.849060 5.148770 4.635109 4.618612 4.803485 41 H 4.020804 3.828562 2.732591 3.865131 3.816867 42 H 5.526917 6.122381 5.430866 6.168568 6.056898 43 H 5.009394 5.062145 4.689651 5.088550 5.347399 44 H 2.724523 1.089772 2.184637 2.815755 4.227362 45 H 3.298828 1.089333 2.176866 2.736185 4.181812 46 H 6.072193 4.220915 2.782428 2.168840 1.091215 47 H 6.848089 4.711702 3.512103 2.171721 1.091911 48 H 5.883360 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027460 2.501069 3.716758 1.398980 22 C 5.973236 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933552 3.763099 2.452553 2.418762 25 C 4.160342 3.753873 2.487029 3.717968 1.398167 26 C 3.869716 6.254579 5.763594 10.293900 6.770145 27 C 4.878026 7.244881 6.564948 10.538136 7.382440 28 C 6.127616 8.532009 7.913569 11.874379 8.759857 29 C 6.575958 8.988997 8.555621 12.916945 9.552387 30 C 5.869607 8.217460 7.963349 12.727857 9.094801 31 C 4.530672 6.859870 6.611978 11.483297 7.765743 32 H 6.776099 7.968597 7.066418 8.861389 7.144852 33 H 5.741012 7.650184 7.229983 11.269645 8.082853 34 H 2.448334 4.198272 3.183707 7.098947 3.787536 35 H 2.120210 4.266231 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820735 2.742282 2.723915 4.581859 2.158092 38 H 6.859420 5.066811 4.644552 2.672308 3.401577 39 H 6.183861 5.870725 4.631890 2.673248 3.401376 40 H 3.783050 4.021843 2.686339 4.590883 2.147741 41 H 4.900822 7.148289 6.294729 9.783825 6.925960 42 H 7.639238 10.054336 9.631251 13.935240 10.622324 43 H 6.509881 8.772619 8.658958 13.615406 9.865339 44 H 3.390312 5.162785 5.012912 9.863224 6.125608 45 H 2.567136 3.953422 3.546075 8.109802 4.479587 46 H 2.769494 4.793359 4.199240 8.596867 5.102580 47 H 2.685395 4.465264 4.391481 9.444823 5.586439 48 H 3.436861 5.699094 5.407456 10.257639 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034612 9.074355 9.030406 7.929617 6.722181 27 C 8.706918 9.614754 9.372731 8.158666 7.075338 28 C 10.087040 10.996346 10.732074 9.497193 8.436735 29 C 10.841953 11.850225 11.712323 10.532911 9.391945 30 C 10.318004 11.425049 11.449083 10.364572 9.136108 31 C 8.964115 10.093789 10.177022 9.143577 7.884611 32 H 7.911666 8.349618 8.073661 7.316519 6.821258 33 H 9.087937 10.044846 10.102597 9.209362 8.161396 34 H 5.111336 6.001102 5.843993 4.730829 3.544382 35 H 6.797346 8.065863 8.394496 7.543128 6.170680 36 H 2.929067 4.246123 5.260299 5.270809 4.274888 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269362 9.062955 8.689302 7.422378 6.439941 42 H 11.918765 12.916353 12.750169 11.550386 10.430799 43 H 11.041116 12.200254 12.307980 11.270252 10.009317 44 H 7.080226 8.232724 8.543692 7.774565 6.545548 45 H 5.411026 6.505217 6.800848 6.088234 4.905760 46 H 6.455760 7.444908 7.324897 6.171381 4.940100 47 H 6.781051 7.939142 8.094387 7.132330 5.818829 48 H 7.837397 8.942189 8.944729 7.837490 6.554495 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635001 5.624307 6.446029 7.207841 7.217152 33 H 3.157128 3.669693 4.074462 4.071744 3.605418 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761572 4.036355 4.988122 5.044749 4.092805 36 H 7.308942 8.320419 9.602257 10.029067 9.213600 37 H 8.333514 9.146157 10.511878 11.152755 10.504697 38 H 10.049775 10.635844 12.019135 12.842939 12.371299 39 H 8.154116 8.199395 9.485664 10.614087 10.587022 40 H 5.908082 6.144742 7.484240 8.489267 8.325870 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915471 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319667 3.649490 4.729390 5.435573 5.219399 47 H 4.008630 4.724913 5.635376 5.959179 5.407615 48 H 2.672428 3.194764 3.928535 4.238824 3.853473 31 32 33 34 35 31 C 0.000000 32 H 6.478639 0.000000 33 H 3.111004 4.160716 0.000000 34 H 4.435242 5.004053 4.964409 0.000000 35 H 2.826506 7.126599 4.787633 3.488938 0.000000 36 H 7.858777 8.777906 8.578514 5.238598 5.210598 37 H 9.129109 8.372609 9.263833 5.639268 6.806684 38 H 11.024714 9.101923 10.881036 7.023364 8.932363 39 H 9.441587 7.363969 9.483506 5.015656 8.082006 40 H 7.132749 6.461801 7.580585 2.761130 5.632127 41 H 3.363317 5.285651 4.228031 3.181218 4.520390 42 H 3.383823 7.987981 4.836134 6.933093 6.051106 43 H 2.132349 8.003803 4.109336 6.554703 4.561182 44 H 2.796547 5.157872 2.684943 3.642909 2.565388 45 H 4.097462 4.597673 3.787439 2.557342 3.027413 46 H 4.243292 7.408115 6.250033 2.659239 3.059987 47 H 4.430732 8.591759 6.841197 3.889461 2.515439 48 H 3.071868 7.889223 5.747732 3.759643 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316761 0.000000 38 H 4.708823 2.456551 0.000000 39 H 6.282361 4.951177 4.297158 0.000000 40 H 4.743930 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819900 10.106371 7.360436 5.463406 42 H 11.090381 12.235046 13.914228 11.590660 9.507921 43 H 9.719740 11.143881 13.114577 11.545647 9.241588 44 H 6.058473 7.090691 9.037134 8.289125 6.108389 45 H 4.861917 5.513473 7.321474 6.658284 4.598182 46 H 5.801119 6.886455 8.469192 6.398346 4.060853 47 H 5.352411 6.962319 8.867697 7.551769 5.161301 48 H 6.692316 8.111154 9.929699 8.105138 5.719194 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969109 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490882 6.389651 6.052979 4.763499 4.409065 47 H 4.893818 6.872695 5.986167 4.913118 4.827656 48 H 3.557320 5.134212 4.548544 4.419579 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724439 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752603314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000002 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3152 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3039 2473. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000323 0.000000368 0.000000022 2 9 0.000000323 0.000000821 0.000000460 3 9 -0.000000055 0.000000567 0.000000068 4 8 -0.000000046 0.000000028 -0.000000017 5 7 0.000000704 0.000000130 0.000000536 6 7 0.000000137 -0.000000328 -0.000000005 7 7 0.000000694 0.000000072 0.000000477 8 7 -0.000000319 -0.000000024 -0.000000048 9 7 -0.000000400 -0.000001686 -0.000000750 10 6 0.000000603 -0.000000773 0.000000694 11 6 0.000000225 -0.000000424 0.000000670 12 6 0.000000487 0.000000241 0.000000347 13 6 -0.000000003 0.000000289 0.000000143 14 6 -0.000000076 0.000000532 -0.000000040 15 6 -0.000000283 0.000000617 -0.000000184 16 6 0.000000302 0.000000100 0.000000200 17 6 -0.000000127 -0.000000055 -0.000000074 18 6 0.000000013 -0.000000054 -0.000000657 19 6 -0.000000726 -0.000001245 -0.000000981 20 6 -0.000000284 -0.000000506 -0.000000336 21 6 -0.000000233 -0.000000759 -0.000000315 22 6 -0.000000120 -0.000001097 -0.000000510 23 6 -0.000000246 -0.000001150 -0.000000542 24 6 -0.000000405 -0.000000880 -0.000000392 25 6 -0.000000287 -0.000000578 -0.000000482 26 6 0.000000069 0.000000479 0.000000240 27 6 0.000000032 0.000000414 0.000000098 28 6 0.000000065 0.000000641 0.000000155 29 6 0.000000140 0.000000911 0.000000317 30 6 0.000000235 0.000000975 0.000000429 31 6 0.000000153 0.000000800 0.000000378 32 1 0.000000667 -0.000000682 0.000000442 33 1 0.000000643 0.000000295 0.000000679 34 1 -0.000000096 -0.000000084 -0.000000124 35 1 0.000000010 0.000000644 0.000000156 36 1 -0.000000173 -0.000000079 -0.000000121 37 1 -0.000000144 -0.000000637 -0.000000242 38 1 -0.000000266 -0.000001153 -0.000000482 39 1 -0.000000492 -0.000000948 -0.000000689 40 1 -0.000000368 -0.000000439 -0.000000434 41 1 -0.000000076 0.000000231 -0.000000031 42 1 0.000000169 0.000001055 0.000000387 43 1 0.000000332 0.000001163 0.000000570 44 1 0.000000396 0.000000306 0.000000460 45 1 0.000000259 -0.000000046 0.000000227 46 1 -0.000000407 0.000000440 -0.000000308 47 1 -0.000000420 0.000000719 -0.000000249 48 1 -0.000000287 0.000000787 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001686 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000086 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 36 107 DE= -3.82D-11 DEPred=-1.87D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00145 0.00283 0.00402 0.00509 0.00598 Eigenvalues --- 0.00851 0.01014 0.01261 0.01513 0.01655 Eigenvalues --- 0.01817 0.01909 0.02039 0.02109 0.02125 Eigenvalues --- 0.02175 0.02187 0.02215 0.02215 0.02231 Eigenvalues --- 0.02237 0.02240 0.02262 0.02265 0.02273 Eigenvalues --- 0.02292 0.02298 0.02311 0.02361 0.02462 Eigenvalues --- 0.02539 0.02563 0.02859 0.03318 0.04426 Eigenvalues --- 0.04836 0.04968 0.05179 0.05389 0.05543 Eigenvalues --- 0.05613 0.05927 0.06702 0.06977 0.07369 Eigenvalues --- 0.08212 0.08501 0.08752 0.09641 0.12586 Eigenvalues --- 0.15282 0.15327 0.15758 0.15898 0.15962 Eigenvalues --- 0.15979 0.15997 0.16000 0.16004 0.16013 Eigenvalues --- 0.16031 0.16040 0.16302 0.17249 0.17727 Eigenvalues --- 0.19109 0.19217 0.20298 0.21698 0.22035 Eigenvalues --- 0.22307 0.22757 0.23069 0.23303 0.23424 Eigenvalues --- 0.23819 0.24120 0.24564 0.24830 0.24960 Eigenvalues --- 0.25004 0.25172 0.25773 0.26007 0.26869 Eigenvalues --- 0.27716 0.29207 0.29641 0.30379 0.30839 Eigenvalues --- 0.32936 0.33849 0.34225 0.34563 0.34705 Eigenvalues --- 0.34737 0.34942 0.35036 0.35195 0.35525 Eigenvalues --- 0.35536 0.35569 0.35600 0.35609 0.35685 Eigenvalues --- 0.35822 0.36072 0.36092 0.36369 0.36597 Eigenvalues --- 0.38587 0.40433 0.40487 0.42424 0.42739 Eigenvalues --- 0.43410 0.43763 0.45552 0.46091 0.46319 Eigenvalues --- 0.46955 0.47341 0.47545 0.47728 0.47907 Eigenvalues --- 0.48502 0.49248 0.50088 0.51354 0.52091 Eigenvalues --- 0.52446 0.53057 0.54035 0.55580 0.59943 Eigenvalues --- 0.63987 0.67319 1.30604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.50601012D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44766662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90099 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11178 A5 2.26132 -0.00000 0.00000 0.00000 0.00000 2.26133 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12450 A11 2.15184 0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89689 A21 1.91592 -0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93295 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 0.00000 0.00000 -0.00000 -0.00000 1.90820 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 -0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14092 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 0.00000 0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 -0.00000 -0.00000 2.20662 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07757 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 -0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 0.00000 0.00000 -0.00000 -0.00000 2.13535 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 -0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 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-0.00000 -0.00204 D11 -3.13520 0.00000 0.00000 -0.00000 -0.00000 -3.13520 D12 -3.11483 -0.00000 0.00000 0.00001 0.00001 -3.11483 D13 0.03518 0.00000 0.00000 0.00001 0.00001 0.03519 D14 -1.56592 0.00000 0.00000 -0.00002 -0.00002 -1.56594 D15 2.57478 0.00000 0.00000 -0.00002 -0.00002 2.57476 D16 0.53458 0.00000 0.00000 -0.00002 -0.00002 0.53456 D17 1.54399 0.00000 0.00000 -0.00003 -0.00003 1.54397 D18 -0.59849 0.00000 0.00000 -0.00003 -0.00003 -0.59852 D19 -2.63869 -0.00000 0.00000 -0.00003 -0.00003 -2.63872 D20 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13543 -0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D25 3.13458 0.00000 0.00000 0.00000 0.00000 3.13459 D26 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D27 -3.12025 0.00000 0.00000 0.00001 0.00001 -3.12024 D28 0.01279 0.00000 0.00000 0.00000 0.00000 0.01279 D29 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D30 0.91992 -0.00000 0.00000 -0.00001 -0.00001 0.91990 D31 3.03582 -0.00000 0.00000 -0.00001 -0.00001 3.03581 D32 -1.12895 -0.00000 0.00000 -0.00001 -0.00001 -1.12896 D33 3.04687 0.00000 0.00000 -0.00001 -0.00001 3.04686 D34 -1.12041 -0.00000 0.00000 -0.00001 -0.00001 -1.12042 D35 0.99801 0.00000 0.00000 -0.00001 -0.00001 0.99800 D36 -1.14584 0.00000 0.00000 -0.00001 -0.00001 -1.14585 D37 0.97006 -0.00000 0.00000 -0.00001 -0.00001 0.97005 D38 3.08848 0.00000 0.00000 -0.00001 -0.00001 3.08847 D39 -1.05190 0.00000 0.00000 -0.00000 -0.00000 -1.05191 D40 1.07795 0.00000 0.00000 -0.00001 -0.00001 1.07794 D41 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D42 3.12062 0.00000 0.00000 -0.00001 -0.00001 3.12061 D43 -1.03272 0.00000 0.00000 -0.00001 -0.00001 -1.03272 D44 1.03259 0.00000 0.00000 -0.00000 -0.00000 1.03259 D45 1.01067 -0.00000 0.00000 -0.00001 -0.00001 1.01066 D46 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D47 -1.07735 0.00000 0.00000 -0.00000 -0.00000 -1.07736 D48 -0.01145 0.00000 0.00000 0.00000 0.00000 -0.01144 D49 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D50 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 D51 -1.05884 -0.00000 0.00000 0.00000 0.00000 -1.05884 D52 -2.10762 0.00000 0.00000 0.00001 0.00001 -2.10762 D53 1.05027 0.00000 0.00000 0.00000 0.00000 1.05027 D54 1.00237 0.00000 0.00000 0.00000 0.00000 1.00238 D55 3.09682 -0.00000 0.00000 0.00000 0.00000 3.09682 D56 -1.09522 -0.00000 0.00000 0.00000 0.00000 -1.09521 D57 -1.14168 -0.00000 0.00000 -0.00000 -0.00000 -1.14168 D58 0.95277 -0.00000 0.00000 -0.00000 -0.00000 0.95277 D59 3.04392 -0.00000 0.00000 -0.00000 -0.00000 3.04392 D60 3.07894 0.00000 0.00000 0.00000 0.00000 3.07894 D61 -1.10980 0.00000 0.00000 0.00000 0.00000 -1.10980 D62 0.98135 0.00000 0.00000 0.00000 0.00000 0.98135 D63 2.38498 0.00000 0.00000 0.00005 0.00005 2.38503 D64 -0.78760 0.00000 0.00000 0.00004 0.00004 -0.78756 D65 -1.74570 0.00000 0.00000 0.00005 0.00005 -1.74565 D66 1.36491 0.00000 0.00000 0.00004 0.00004 1.36495 D67 0.32424 0.00000 0.00000 0.00005 0.00005 0.32428 D68 -2.84834 0.00000 0.00000 0.00003 0.00003 -2.84830 D69 -0.01243 -0.00000 0.00000 -0.00000 -0.00000 -0.01243 D70 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D71 3.10653 0.00000 0.00000 0.00000 0.00000 3.10653 D72 -0.02163 -0.00000 0.00000 -0.00000 -0.00000 -0.02163 D73 2.84543 0.00000 0.00000 0.00004 0.00004 2.84547 D74 -0.29823 0.00000 0.00000 0.00004 0.00004 -0.29819 D75 -0.31026 0.00000 0.00000 0.00004 0.00004 -0.31022 D76 2.82926 0.00000 0.00000 0.00004 0.00004 2.82930 D77 3.12888 0.00000 0.00000 0.00000 0.00000 3.12889 D78 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D79 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D80 3.11305 0.00000 0.00000 0.00000 0.00000 3.11305 D81 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D82 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 D83 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D84 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D85 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D86 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D87 -3.11736 0.00000 0.00000 -0.00000 -0.00000 -3.11736 D88 0.01518 -0.00000 0.00000 0.00000 0.00000 0.01518 D89 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D90 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D91 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D92 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13175 D93 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D94 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D95 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D96 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D102 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.655713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977040 7.926689 6.671574 2 9 0 -1.995459 10.816333 2.821841 3 9 0 2.361738 9.384801 -0.060071 4 8 0 1.085283 8.420425 4.463544 5 7 0 1.126621 11.194085 5.091348 6 7 0 2.136267 10.915647 5.946928 7 7 0 2.712393 12.610350 4.572605 8 7 0 -0.491019 7.381849 6.489719 9 7 0 3.766965 4.254517 11.993195 10 6 0 3.059240 11.788125 5.596780 11 6 0 1.491700 12.203687 4.282771 12 6 0 -0.102495 10.427938 5.113351 13 6 0 -0.055461 9.191604 4.176693 14 6 0 -1.349983 8.337188 4.372021 15 6 0 -1.364843 7.114957 3.443274 16 6 0 -1.476364 7.878743 5.801886 17 6 0 -2.193056 7.230443 8.033359 18 6 0 -0.873626 7.014378 7.765426 19 6 0 2.984428 4.723238 11.281013 20 6 0 0.121733 6.432069 8.682925 21 6 0 -0.114371 6.373169 10.060579 22 6 0 0.817828 5.811615 10.914932 23 6 0 2.013782 5.303481 10.398957 24 6 0 2.264884 5.364471 9.025776 25 6 0 1.323561 5.925192 8.179383 26 6 0 0.066487 9.650693 2.727067 27 6 0 1.175768 9.299291 1.962178 28 6 0 1.278293 9.739965 0.654522 29 6 0 0.313140 10.529158 0.055916 30 6 0 -0.798752 10.887145 0.807624 31 6 0 -0.898475 10.445658 2.113526 32 1 0 4.014158 11.838566 6.100862 33 1 0 0.844554 12.606631 3.517212 34 1 0 0.922070 7.982240 5.321104 35 1 0 -2.207833 8.970878 4.138310 36 1 0 -2.743254 7.005092 8.934075 37 1 0 -1.027646 6.784155 10.475221 38 1 0 0.628325 5.771954 11.981158 39 1 0 3.192719 4.970794 8.627414 40 1 0 1.513037 5.967458 7.114104 41 1 0 1.952757 8.683991 2.394435 42 1 0 0.432486 10.852799 -0.970795 43 1 0 -1.588973 11.502914 0.395289 44 1 0 -0.928814 11.082260 4.836475 45 1 0 -0.243731 10.104471 6.143918 46 1 0 -0.480540 6.499515 3.616445 47 1 0 -2.253881 6.508319 3.627321 48 1 0 -1.373960 7.424067 2.396774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912635 0.000000 3 F 8.714567 5.416629 0.000000 4 O 4.649907 4.233975 4.798172 0.000000 5 N 5.478414 3.878240 5.597869 2.844123 0.000000 6 N 5.966983 5.181428 6.203093 3.087252 1.352380 7 N 7.662375 5.333624 5.655865 4.496093 2.188510 8 N 2.551514 5.245222 7.419554 2.769251 4.370966 9 N 9.342703 12.663993 13.174813 9.013426 10.137284 10 C 7.245864 5.847619 6.185664 4.064743 2.084074 11 C 6.630891 4.027325 5.250082 3.809321 1.344015 12 C 4.116711 2.997530 5.824506 2.421399 1.448513 13 C 4.044757 2.870359 4.881634 1.406520 2.498768 14 C 2.846711 2.994305 5.875185 2.438406 3.848747 15 C 3.698649 3.805791 5.595804 2.957755 5.055969 16 C 1.735132 4.216582 7.166714 2.940513 4.274563 17 C 1.718676 6.329105 9.533678 4.990706 5.948625 18 C 2.540310 6.336593 8.793457 4.088608 5.349919 19 C 8.188292 11.553471 12.277545 7.984600 9.145232 20 C 3.985199 7.619487 9.496116 4.762895 6.048638 21 C 4.700389 8.699399 10.845672 6.079246 7.033815 22 C 6.072944 9.922697 11.644827 6.964038 7.936023 23 C 6.758913 10.192068 11.232520 6.768055 7.978533 24 C 6.291661 9.293123 9.936048 5.616429 7.124589 25 C 4.977414 7.977620 8.996405 4.482234 6.110317 26 C 5.272037 2.370511 3.620361 2.359419 3.015919 27 C 6.427150 3.618994 2.345917 2.652814 3.658465 28 C 7.589515 4.071031 1.345600 4.035726 4.671498 29 C 7.833585 3.614200 2.349417 4.946731 5.143876 30 C 6.920632 2.343969 3.605361 4.795836 4.706544 31 C 5.607267 1.357382 4.059425 3.682316 3.678121 32 H 8.031522 6.921882 6.834366 4.789866 3.126076 33 H 6.815895 3.428467 5.047671 4.298583 2.133717 34 H 4.126731 4.773927 5.744289 0.976756 3.226543 35 H 2.845951 2.276818 6.219221 3.354607 4.119407 36 H 2.454162 7.241834 10.612192 6.053636 6.876783 37 H 4.424167 8.704560 11.368539 6.578914 7.285221 38 H 6.770024 10.780682 12.690492 7.983591 8.781645 39 H 7.115374 9.736129 9.779897 5.803366 7.449959 40 H 4.918863 7.365098 7.991703 3.636686 5.617694 41 H 6.570412 4.507546 2.585150 2.259024 3.775766 42 H 8.865257 4.503370 2.589682 5.989544 6.111291 43 H 7.355804 2.554364 4.505760 5.762298 5.433487 44 H 4.185743 2.295038 6.138832 3.358725 2.074193 45 H 3.534420 3.822498 6.767265 2.725059 2.042799 46 H 4.195611 4.643415 5.469935 2.619021 5.176610 47 H 3.435434 4.390281 6.570764 3.937694 5.960500 48 H 4.593082 3.474826 4.882213 3.363353 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436776 6.424515 0.000000 9 N 9.142602 11.224848 7.628819 0.000000 10 C 1.317460 1.358414 5.728608 9.908090 0.000000 11 C 2.200894 1.318890 5.661441 11.305608 2.087222 12 C 2.438189 3.602627 3.365115 10.020783 3.475684 13 C 3.302988 4.416513 2.969009 10.004173 4.296503 14 C 4.613320 5.899410 2.476921 10.046574 5.731514 15 C 5.742064 6.935314 3.180507 10.373944 6.785912 16 C 4.721750 6.437773 1.300355 8.885934 5.991414 17 C 6.056151 8.061244 2.302755 7.749729 7.368582 18 C 5.252265 7.373502 1.381612 6.857547 6.554321 19 C 8.216920 10.357764 6.488717 1.157267 9.068006 20 C 5.625522 7.859860 2.467326 5.383989 6.844018 21 C 6.528523 8.775585 3.729657 4.825812 7.701887 22 C 7.243651 9.488798 4.874548 3.504942 8.308149 23 C 7.164633 9.371487 5.086824 2.591442 8.136615 24 C 6.349126 8.516675 4.253986 3.506254 7.324777 25 C 5.527114 7.721984 2.875676 4.827685 6.637500 26 C 4.031328 4.377945 4.428997 11.343429 4.664809 27 C 4.406064 4.487612 5.191665 11.523253 4.790835 28 C 5.488889 5.064299 6.537637 12.839359 5.638497 29 C 6.178769 5.521618 7.207361 13.921159 6.310883 30 C 5.918411 5.428872 6.683413 13.782399 6.215455 31 C 4.911773 4.875585 5.357613 12.558042 5.440476 32 H 2.098083 2.150770 6.349028 9.607211 1.080977 33 H 3.229778 2.145388 6.157751 12.253186 3.146329 34 H 3.235863 5.018457 1.929495 8.155130 4.373587 35 H 5.091604 6.135389 3.316864 10.938075 6.148665 36 H 6.930023 8.955748 3.345054 7.701093 8.227021 37 H 6.898190 9.097985 4.065641 5.629530 8.095774 38 H 8.071146 10.295322 5.831003 3.486233 9.102964 39 H 6.606238 8.662275 4.894165 3.488738 7.461808 40 H 5.122039 7.212883 2.531126 5.640912 6.210731 41 H 4.199305 4.553873 4.943578 10.726033 4.595102 42 H 7.124725 6.246299 8.280074 14.923844 7.134964 43 H 6.711407 6.097387 7.438464 14.687979 6.981599 44 H 3.264290 3.957660 4.076509 10.949295 4.120787 45 H 2.522143 4.181761 2.755613 9.193568 3.747489 46 H 5.637468 6.960701 3.005715 9.656668 6.664921 47 H 6.639165 7.924154 3.473335 10.550737 7.744958 48 H 6.092324 6.951982 4.187309 11.338714 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526778 0.000000 13 C 3.387861 1.551793 0.000000 14 C 4.799264 2.545001 1.563319 0.000000 15 C 5.895741 3.918995 2.562196 1.535135 0.000000 16 C 5.460976 2.976574 2.526623 1.506870 2.481705 17 C 7.237230 4.808416 4.825902 3.916765 4.665635 18 C 6.682259 4.390960 4.276530 3.673137 4.351138 19 C 10.351848 8.950572 8.926286 8.920870 9.277211 20 C 7.385780 5.362751 5.287018 4.937541 5.489097 21 C 8.364058 6.396589 6.524352 6.143598 6.775150 22 C 9.235705 7.470995 7.588862 7.340817 7.892301 23 C 9.235429 7.660046 7.623374 7.539379 7.942171 24 C 8.358755 6.822774 6.598830 6.600132 6.885016 25 C 7.391303 5.631066 5.347212 5.240378 5.574387 26 C 3.311983 2.515356 1.525467 2.537233 2.998602 27 C 3.731017 3.582972 2.536060 3.621105 3.663286 28 C 4.390861 4.718161 3.805954 4.763971 4.653383 29 C 4.696739 5.075495 4.348071 5.118542 5.093780 30 C 4.365329 4.385765 3.844212 4.417133 4.636433 31 C 3.675490 3.103683 2.557339 3.122548 3.616531 32 H 3.130745 4.462273 5.222130 6.634949 7.636028 33 H 1.080389 2.862039 3.592680 4.875944 5.919914 34 H 4.384431 2.659762 1.930752 2.487764 3.083568 35 H 4.915126 2.739741 2.164000 1.091829 2.153636 36 H 8.160567 5.769524 5.885384 4.952577 5.662242 37 H 8.606095 6.548489 6.812666 6.305939 7.047795 38 H 10.068653 8.329409 8.548172 8.270012 8.869715 39 H 8.607214 7.279251 6.940809 7.076519 7.228009 40 H 6.848902 5.148673 4.635050 4.618606 4.803534 41 H 4.020777 3.828565 2.732591 3.865127 3.816858 42 H 5.526915 6.122381 5.430865 6.168564 6.056886 43 H 5.009405 5.062144 4.689651 5.088549 5.347393 44 H 2.724532 1.089771 2.184636 2.815763 4.227366 45 H 3.298833 1.089333 2.176866 2.736183 4.181813 46 H 6.072174 4.220918 2.782429 2.168840 1.091215 47 H 6.848080 4.711704 3.512104 2.171721 1.091911 48 H 5.883346 4.244956 2.833856 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431750 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738005 6.606034 5.700286 0.000000 20 C 3.598217 2.533295 1.473644 4.226723 0.000000 21 C 4.717865 3.027454 2.501069 3.716758 1.398980 22 C 5.973238 4.402495 3.771875 2.452088 2.418960 23 C 6.320297 5.196799 4.266119 1.434176 2.792548 24 C 5.541838 4.933556 3.763099 2.452553 2.418762 25 C 4.160341 3.753878 2.487030 3.717968 1.398167 26 C 3.869717 6.254588 5.763595 10.293891 6.770143 27 C 4.878024 7.244884 6.564947 10.538131 7.382438 28 C 6.127613 8.532010 7.913566 11.874374 8.759855 29 C 6.575956 8.989001 8.555620 12.916939 9.552385 30 C 5.869608 8.217469 7.963350 12.727847 9.094799 31 C 4.530675 6.859881 6.611980 11.483286 7.765741 32 H 6.776092 7.968617 7.066399 8.861276 7.144805 33 H 5.741021 7.650232 7.229990 11.269585 8.082838 34 H 2.448336 4.198278 3.183707 7.098939 3.787534 35 H 2.120210 4.266232 4.331740 9.798991 5.703153 36 H 3.489826 1.079255 2.204844 6.597069 2.932504 37 H 4.820740 2.742270 2.723916 4.581858 2.158092 38 H 6.859423 5.066804 4.644553 2.672308 3.401577 39 H 6.183859 5.870732 4.631891 2.673248 3.401377 40 H 3.783047 4.021851 2.686340 4.590883 2.147741 41 H 4.900818 7.148288 6.294727 9.783822 6.925959 42 H 7.639237 10.054339 9.631249 13.935234 10.622323 43 H 6.509883 8.772629 8.658960 13.615395 9.865337 44 H 3.390332 5.162836 5.012930 9.863199 6.125611 45 H 2.567145 3.953466 3.546087 8.109774 4.479582 46 H 2.769493 4.793338 4.199243 8.596904 5.102597 47 H 2.685392 4.465236 4.391482 9.444861 5.586456 48 H 3.436860 5.699078 5.407457 10.257666 6.537342 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398118 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034630 9.074368 9.030399 7.929589 6.722153 27 C 8.706937 9.614770 9.372726 8.158640 7.075311 28 C 10.087058 10.996362 10.732071 9.497169 8.436710 29 C 10.841970 11.850238 11.712318 10.532886 9.391921 30 C 10.318020 11.425060 11.449075 10.364546 9.136083 31 C 8.964131 10.093800 10.177013 9.143550 7.884585 32 H 7.911680 8.349607 8.073566 7.316351 6.821111 33 H 9.087972 10.044860 10.102549 9.209261 8.161305 34 H 5.111355 6.001116 5.843986 4.730799 3.544348 35 H 6.797349 8.065864 8.394494 7.543122 6.170674 36 H 2.929055 4.246114 5.260299 5.270815 4.274895 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867858 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390394 3.867026 3.388491 2.140878 1.082823 41 H 8.269382 9.062972 8.689300 7.422353 6.439913 42 H 11.918782 12.916367 12.750164 11.550362 10.430776 43 H 11.041130 12.200264 12.307972 11.270226 10.009293 44 H 7.080263 8.232745 8.543674 7.774514 6.545501 45 H 5.411062 6.505236 6.800825 6.088174 4.905700 46 H 6.455765 7.444922 7.324930 6.171429 4.940144 47 H 6.781046 7.939148 8.094420 7.132387 5.818883 48 H 7.837401 8.942200 8.944753 7.837524 6.554525 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374773 2.713855 2.389297 1.382112 32 H 5.635015 5.624330 6.446061 7.207875 7.217179 33 H 3.157101 3.669650 4.074419 4.071716 3.605406 34 H 3.200747 3.616817 4.999348 5.880458 5.636595 35 H 2.761573 4.036355 4.988120 5.044748 4.092806 36 H 7.308953 8.320422 9.602259 10.029073 9.213611 37 H 8.333550 9.146193 10.511913 11.152788 10.504730 38 H 10.049800 10.635871 12.019162 12.842965 12.371321 39 H 8.154071 8.199351 9.485623 10.614046 10.586981 40 H 5.908030 6.144689 7.484191 8.489222 8.325826 41 H 2.145500 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736715 3.983695 4.915466 4.970122 4.035669 45 H 3.460783 4.488902 5.708142 6.128151 5.421868 46 H 3.319661 3.649479 4.729376 5.435561 5.219390 47 H 4.008625 4.724903 5.635363 5.959167 5.407606 48 H 2.672423 3.194754 3.928520 4.238811 3.853463 31 32 33 34 35 31 C 0.000000 32 H 6.478658 0.000000 33 H 3.110995 4.160716 0.000000 34 H 4.435241 5.004027 4.964375 0.000000 35 H 2.826508 7.126600 4.787643 3.488939 0.000000 36 H 7.858791 8.777938 8.578579 5.238605 5.210600 37 H 9.129143 8.372687 9.263922 5.639302 6.806691 38 H 11.024736 9.101952 10.881082 7.023388 8.932367 39 H 9.441544 7.363731 9.483356 5.015610 8.081998 40 H 7.132703 6.461592 7.580443 2.761057 5.632118 41 H 3.363317 5.285671 4.227983 3.181220 4.520389 42 H 3.383823 7.988019 4.836108 6.933094 6.051105 43 H 2.132349 8.003830 4.109336 6.554702 4.561184 44 H 2.796539 5.157873 2.684957 3.642906 2.565396 45 H 4.097457 4.597670 3.787447 2.557339 3.027407 46 H 4.243287 7.408111 6.250007 2.659257 3.059987 47 H 4.430727 8.591755 6.841186 3.889473 2.515437 48 H 3.071861 7.889226 5.747709 3.759656 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316733 0.000000 38 H 4.708809 2.456550 0.000000 39 H 6.282371 4.951177 4.297158 0.000000 40 H 4.743943 4.291757 4.950672 2.470785 0.000000 41 H 8.224239 8.819937 10.106400 7.360392 5.463349 42 H 11.090385 12.235079 13.914253 11.590621 9.507878 43 H 9.719755 11.143913 13.114597 11.545607 9.241548 44 H 6.058533 7.090764 9.037175 8.289046 6.108308 45 H 4.861969 5.513548 7.321514 6.658197 4.598083 46 H 5.801092 6.886447 8.469200 6.398408 4.060917 47 H 5.352375 6.962290 8.867691 7.551845 5.161382 48 H 6.692295 8.111148 9.929704 8.105182 5.719236 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474226 5.969102 4.509644 0.000000 45 H 4.571755 7.185848 6.067293 1.770541 0.000000 46 H 3.490871 6.389638 6.052972 4.763504 4.409070 47 H 4.893808 6.872681 5.986159 4.913124 4.827656 48 H 3.557311 5.134197 4.548535 4.419578 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768360 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301516 0.0724443 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4759033286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000005 -0.000021 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2411 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2834 2410. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 0.000000383 0.000000098 2 9 0.000000142 0.000000871 0.000000514 3 9 0.000000032 0.000000563 0.000000064 4 8 -0.000000117 0.000000139 -0.000000147 5 7 0.000000384 -0.000000488 0.000000735 6 7 0.000000518 -0.000000576 0.000000521 7 7 0.000000683 -0.000000310 0.000000909 8 7 -0.000000334 -0.000000004 -0.000000656 9 7 -0.000000411 -0.000001723 -0.000000729 10 6 0.000000359 -0.000000158 0.000000022 11 6 0.000000631 0.000000278 0.000000299 12 6 0.000000334 0.000000400 0.000000215 13 6 -0.000000133 -0.000000340 0.000000131 14 6 0.000000006 0.000000666 -0.000000034 15 6 -0.000000435 0.000000580 -0.000000264 16 6 0.000000164 0.000000269 -0.000000294 17 6 0.000000148 -0.000000074 -0.000000191 18 6 -0.000000431 -0.000000316 0.000000770 19 6 -0.000000444 -0.000001384 -0.000000772 20 6 -0.000000190 -0.000000441 -0.000000729 21 6 -0.000000112 -0.000000723 -0.000000299 22 6 -0.000000506 -0.000000869 -0.000000376 23 6 -0.000000221 -0.000001169 -0.000000646 24 6 -0.000000351 -0.000000980 -0.000000594 25 6 -0.000000553 -0.000000488 -0.000000386 26 6 0.000000140 0.000000575 0.000000111 27 6 -0.000000100 0.000000463 0.000000262 28 6 0.000000003 0.000000758 -0.000000002 29 6 0.000000200 0.000000849 0.000000388 30 6 0.000000092 0.000000987 0.000000575 31 6 0.000000479 0.000000716 0.000000079 32 1 0.000000490 -0.000000802 0.000000465 33 1 0.000000565 0.000000255 0.000000692 34 1 -0.000000085 -0.000000077 -0.000000090 35 1 0.000000189 0.000000629 0.000000245 36 1 -0.000000223 -0.000000004 -0.000000161 37 1 -0.000000078 -0.000000591 -0.000000212 38 1 -0.000000187 -0.000001065 -0.000000488 39 1 -0.000000530 -0.000001059 -0.000000695 40 1 -0.000000330 -0.000000557 -0.000000479 41 1 -0.000000059 0.000000229 -0.000000018 42 1 0.000000194 0.000001060 0.000000356 43 1 0.000000325 0.000001131 0.000000575 44 1 0.000000398 0.000000293 0.000000555 45 1 0.000000274 0.000000055 0.000000298 46 1 -0.000000321 0.000000453 -0.000000266 47 1 -0.000000333 0.000000784 -0.000000241 48 1 -0.000000283 0.000000811 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001723 RMS 0.000000516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000647 RMS 0.000000140 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 36 108 DE= 1.11D-10 DEPred=-4.66D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00249 0.00290 0.00347 0.00404 0.00557 Eigenvalues --- 0.00847 0.01001 0.01255 0.01513 0.01652 Eigenvalues --- 0.01816 0.01906 0.02047 0.02106 0.02125 Eigenvalues --- 0.02175 0.02187 0.02213 0.02215 0.02231 Eigenvalues --- 0.02237 0.02240 0.02261 0.02264 0.02272 Eigenvalues --- 0.02290 0.02297 0.02314 0.02355 0.02460 Eigenvalues --- 0.02534 0.02569 0.02867 0.03314 0.04424 Eigenvalues --- 0.04826 0.04884 0.05190 0.05432 0.05530 Eigenvalues --- 0.05614 0.05928 0.06709 0.07041 0.07236 Eigenvalues --- 0.07401 0.08425 0.08585 0.09624 0.12593 Eigenvalues --- 0.15026 0.15464 0.15707 0.15899 0.15955 Eigenvalues --- 0.15977 0.15997 0.16000 0.16004 0.16014 Eigenvalues --- 0.16031 0.16048 0.16264 0.17256 0.17641 Eigenvalues --- 0.19059 0.19400 0.20564 0.21656 0.22034 Eigenvalues --- 0.22355 0.22577 0.23065 0.23314 0.23480 Eigenvalues --- 0.23817 0.24146 0.24542 0.24821 0.24959 Eigenvalues --- 0.24997 0.25170 0.25756 0.25974 0.26859 Eigenvalues --- 0.27776 0.29189 0.29618 0.30376 0.30837 Eigenvalues --- 0.32931 0.33779 0.34161 0.34562 0.34686 Eigenvalues --- 0.34729 0.34944 0.35036 0.35236 0.35517 Eigenvalues --- 0.35537 0.35567 0.35598 0.35609 0.35683 Eigenvalues --- 0.35816 0.36078 0.36086 0.36351 0.36551 Eigenvalues --- 0.38663 0.40346 0.40609 0.42413 0.42741 Eigenvalues --- 0.43354 0.43669 0.45736 0.46101 0.46243 Eigenvalues --- 0.46904 0.47277 0.47565 0.47727 0.47864 Eigenvalues --- 0.48466 0.49060 0.49994 0.51396 0.52041 Eigenvalues --- 0.52456 0.53043 0.54041 0.55499 0.59879 Eigenvalues --- 0.63591 0.67310 1.30563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.41893669D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43619 0.56381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 -0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 -0.00000 -0.00000 2.45731 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90099 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 0.00000 -0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 0.00000 1.56223 A2 1.86450 0.00000 0.00000 -0.00000 0.00000 1.86450 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26133 -0.00000 -0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 -0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12450 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 -0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 -0.00000 -0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 -0.00000 -0.00000 1.91600 A20 1.89689 0.00000 -0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 0.00000 -0.00000 0.00000 1.92458 A23 1.86918 -0.00000 -0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 -0.00000 0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 -0.00000 0.00000 0.00000 1.94719 A28 1.93295 -0.00000 -0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 -0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 -0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 -0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 -0.00000 -0.00000 -0.00000 1.98318 A40 2.14092 -0.00000 0.00000 -0.00000 0.00000 2.14092 A41 2.15871 0.00000 -0.00000 0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 -0.00000 0.00000 0.00000 1.92825 A43 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A44 2.24489 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A47 2.20662 0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 -0.00000 0.00000 0.00000 2.10769 A52 2.09779 -0.00000 -0.00000 0.00000 -0.00000 2.09779 A53 2.07757 -0.00000 0.00000 -0.00000 -0.00000 2.07757 A54 2.08974 -0.00000 -0.00000 0.00000 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0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.714973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977026 7.926723 6.671583 2 9 0 -1.995457 10.816321 2.821836 3 9 0 2.361757 9.384815 -0.060064 4 8 0 1.085289 8.420419 4.463542 5 7 0 1.126609 11.194091 5.091343 6 7 0 2.136277 10.915647 5.946895 7 7 0 2.712342 12.610403 4.572612 8 7 0 -0.491017 7.381832 6.489714 9 7 0 3.766951 4.254482 11.993192 10 6 0 3.059226 11.788155 5.596755 11 6 0 1.491651 12.203725 4.282790 12 6 0 -0.102496 10.427927 5.113352 13 6 0 -0.055456 9.191596 4.176691 14 6 0 -1.349975 8.337177 4.372017 15 6 0 -1.364830 7.114944 3.443273 16 6 0 -1.476358 7.878739 5.801884 17 6 0 -2.193046 7.230476 8.033369 18 6 0 -0.873622 7.014383 7.765429 19 6 0 2.984417 4.723210 11.281011 20 6 0 0.121733 6.432066 8.682926 21 6 0 -0.114353 6.373202 10.060585 22 6 0 0.817843 5.811641 10.914937 23 6 0 2.013775 5.303462 10.398956 24 6 0 2.264859 5.364415 9.025771 25 6 0 1.323540 5.925145 8.179378 26 6 0 0.066494 9.650688 2.727067 27 6 0 1.175779 9.299294 1.962180 28 6 0 1.278307 9.739972 0.654526 29 6 0 0.313153 10.529162 0.055918 30 6 0 -0.798743 10.887142 0.807624 31 6 0 -0.898468 10.445651 2.113524 32 1 0 4.014153 11.838599 6.100820 33 1 0 0.844482 12.606679 3.517257 34 1 0 0.922076 7.982229 5.321099 35 1 0 -2.207826 8.970865 4.138302 36 1 0 -2.743242 7.005147 8.934093 37 1 0 -1.027611 6.784223 10.475232 38 1 0 0.628354 5.772009 11.981167 39 1 0 3.192676 4.970702 8.627404 40 1 0 1.513003 5.967383 7.114096 41 1 0 1.952770 8.683997 2.394439 42 1 0 0.432501 10.852806 -0.970792 43 1 0 -1.588966 11.502908 0.395288 44 1 0 -0.928825 11.082241 4.836483 45 1 0 -0.243724 10.104456 6.143919 46 1 0 -0.480524 6.499505 3.616449 47 1 0 -2.253866 6.508303 3.627319 48 1 0 -1.373944 7.424051 2.396773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912617 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649902 4.233975 4.798171 0.000000 5 N 5.478382 3.878230 5.597863 2.844134 0.000000 6 N 5.966968 5.181417 6.203051 3.087244 1.352380 7 N 7.662340 5.333603 5.655883 4.496128 2.188510 8 N 2.551514 5.245224 7.419559 2.769256 4.370980 9 N 9.342703 12.663998 13.174819 9.013432 10.137312 10 C 7.245844 5.847602 6.185636 4.064756 2.084073 11 C 6.630849 4.027306 5.250116 3.809358 1.344015 12 C 4.116677 2.997532 5.824505 2.421400 1.448513 13 C 4.044745 2.870360 4.881634 1.406520 2.498770 14 C 2.846712 2.994305 5.875189 2.438405 3.848747 15 C 3.698668 3.805794 5.595814 2.957752 5.055971 16 C 1.735132 4.216579 7.166717 2.940513 4.274560 17 C 1.718676 6.329092 9.533681 4.990703 5.948602 18 C 2.540310 6.336589 8.793462 4.088609 5.349917 19 C 8.188292 11.553475 12.277550 7.984605 9.145257 20 C 3.985199 7.619485 9.496121 4.762897 6.048646 21 C 4.700390 8.699388 10.845666 6.079238 7.033798 22 C 6.072945 9.922689 11.644822 6.964032 7.936016 23 C 6.758913 10.192070 11.232525 6.768060 7.978554 24 C 6.291660 9.293136 9.936065 5.616446 7.124637 25 C 4.977413 7.977631 8.996422 4.482253 6.110362 26 C 5.272028 2.370511 3.620362 2.359418 3.015914 27 C 6.427147 3.618994 2.345918 2.652814 3.658461 28 C 7.589513 4.071031 1.345600 4.035726 4.671491 29 C 7.833581 3.614200 2.349418 4.946731 5.143865 30 C 6.920622 2.343969 3.605362 4.795836 4.706533 31 C 5.607255 1.357382 4.059424 3.682316 3.678112 32 H 8.031508 6.921863 6.834321 4.789872 3.126075 33 H 6.815841 3.428446 5.047748 4.298630 2.133718 34 H 4.126728 4.773928 5.744288 0.976756 3.226558 35 H 2.845947 2.276816 6.219222 3.354606 4.119402 36 H 2.454162 7.241817 10.612195 6.053633 6.876752 37 H 4.424169 8.704539 11.368524 6.578897 7.285180 38 H 6.770025 10.780668 12.690480 7.983580 8.781622 39 H 7.115373 9.736149 9.779924 5.803393 7.450028 40 H 4.918861 7.365119 7.991733 3.636723 5.617766 41 H 6.570412 4.507546 2.585150 2.259023 3.775766 42 H 8.865254 4.503370 2.589682 5.989543 6.111280 43 H 7.355793 2.554364 4.505760 5.762297 5.433475 44 H 4.185692 2.295042 6.138839 3.358725 2.074191 45 H 3.534387 3.822506 6.767261 2.725055 2.042800 46 H 4.195631 4.643418 5.469947 2.619017 5.176613 47 H 3.435464 4.390284 6.570775 3.937691 5.960501 48 H 4.593098 3.474831 4.882224 3.363349 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436798 6.424542 0.000000 9 N 9.142643 11.224911 7.628819 0.000000 10 C 1.317460 1.358414 5.728637 9.908154 0.000000 11 C 2.200894 1.318890 5.661461 11.305651 2.087221 12 C 2.438190 3.602626 3.365117 10.020790 3.475684 13 C 3.302979 4.416526 2.969012 10.004178 4.296504 14 C 4.613318 5.899417 2.476920 10.046573 5.731517 15 C 5.742057 6.935331 3.180500 10.373935 6.785916 16 C 4.721756 6.437777 1.300355 8.885934 5.991422 17 C 6.056146 8.061221 2.302755 7.749729 7.368574 18 C 5.252277 7.373511 1.381613 6.857547 6.554337 19 C 8.216959 10.357821 6.488716 1.157267 9.068065 20 C 5.625544 7.859885 2.467326 5.383990 6.844049 21 C 6.528521 8.775576 3.729656 4.825812 7.701889 22 C 7.243658 9.488803 4.874547 3.504942 8.308163 23 C 7.164668 9.371535 5.086824 2.591442 8.136667 24 C 6.349188 8.516761 4.253987 3.506255 7.324862 25 C 5.527172 7.722060 2.875678 4.827685 6.637577 26 C 4.031305 4.377952 4.429000 11.343434 4.664795 27 C 4.406031 4.487630 5.191670 11.523259 4.790817 28 C 5.488852 5.064309 6.537642 12.839365 5.638470 29 C 6.178735 5.521612 7.207365 13.921165 6.310852 30 C 5.918384 5.428857 6.683416 13.782405 6.215426 31 C 4.911753 4.875574 5.357616 12.558048 5.440455 32 H 2.098082 2.150770 6.349060 9.607288 1.080977 33 H 3.229779 2.145388 6.157766 12.253224 3.146329 34 H 3.235869 5.018494 1.929500 8.155135 4.373610 35 H 5.091603 6.135383 3.316865 10.938076 6.148662 36 H 6.930012 8.955714 3.345055 7.701094 8.227006 37 H 6.898165 9.097942 4.065639 5.629530 8.095746 38 H 8.071139 10.295306 5.831001 3.486233 9.102959 39 H 6.606321 8.662395 4.894166 3.488738 7.461923 40 H 5.122123 7.212993 2.531129 5.640912 6.210838 41 H 4.199272 4.553906 4.943583 10.726039 4.595092 42 H 7.124689 6.246291 8.280078 14.923850 7.134930 43 H 6.711383 6.097363 7.438467 14.687985 6.981569 44 H 3.264295 3.957651 4.076502 10.949296 4.120785 45 H 2.522153 4.181758 2.755614 9.193569 3.747493 46 H 5.637459 6.960727 3.005706 9.656656 6.664927 47 H 6.639161 7.924167 3.473326 10.550724 7.744962 48 H 6.092312 6.951997 4.187304 11.338705 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387879 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895758 3.918994 2.562195 1.535135 0.000000 16 C 5.460974 2.976564 2.526620 1.506870 2.481706 17 C 7.237198 4.808388 4.825893 3.916766 4.665648 18 C 6.682257 4.390948 4.276528 3.673138 4.351141 19 C 10.351886 8.950578 8.926290 8.920869 9.277202 20 C 7.385792 5.362746 5.287017 4.937541 5.489094 21 C 8.364040 6.396566 6.524341 6.143596 6.775153 22 C 9.235699 7.470977 7.588854 7.340815 7.892301 23 C 9.235461 7.660049 7.623377 7.539379 7.942163 24 C 8.358820 6.822796 6.598844 6.600133 6.885003 25 C 7.391362 5.631087 5.347227 5.240380 5.574374 26 C 3.312000 2.515356 1.525467 2.537235 2.998606 27 C 3.731049 3.582972 2.536060 3.621107 3.663293 28 C 4.390888 4.718160 3.805955 4.763974 4.653393 29 C 4.696751 5.075496 4.348072 5.118545 5.093789 30 C 4.365327 4.385766 3.844213 4.417135 4.636441 31 C 3.675488 3.103685 2.557340 3.122549 3.616537 32 H 3.130745 4.462273 5.222127 6.634951 7.636028 33 H 1.080389 2.862036 3.592706 4.875952 5.919940 34 H 4.384465 2.659764 1.930753 2.487762 3.083562 35 H 4.915119 2.739739 2.163999 1.091829 2.153636 36 H 8.160524 5.769491 5.885373 4.952578 5.662259 37 H 8.606045 6.548448 6.812645 6.305935 7.047803 38 H 10.068627 8.329381 8.548158 8.270008 8.869717 39 H 8.607309 7.279287 6.940832 7.076521 7.227990 40 H 6.848993 5.148715 4.635079 4.618611 4.803515 41 H 4.020820 3.828564 2.732591 3.865130 3.816864 42 H 5.526925 6.122382 5.430866 6.168567 6.056896 43 H 5.009393 5.062145 4.689651 5.088550 5.347399 44 H 2.724519 1.089772 2.184636 2.815754 4.227361 45 H 3.298827 1.089333 2.176866 2.736184 4.181812 46 H 6.072200 4.220915 2.782428 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171721 1.091911 48 H 5.883365 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717864 3.027456 2.501069 3.716758 1.398980 22 C 5.973237 4.402497 3.771875 2.452088 2.418960 23 C 6.320297 5.196800 4.266119 1.434175 2.792549 24 C 5.541838 4.933555 3.763099 2.452553 2.418762 25 C 4.160341 3.753876 2.487029 3.717968 1.398167 26 C 3.869716 6.254582 5.763594 10.293895 6.770144 27 C 4.878026 7.244883 6.564949 10.538136 7.382441 28 C 6.127615 8.532010 7.913570 11.874380 8.759859 29 C 6.575958 8.988998 8.555622 12.916944 9.552387 30 C 5.869607 8.217462 7.963349 12.727852 9.094799 31 C 4.530673 6.859873 6.611978 11.483290 7.765741 32 H 6.776103 7.968617 7.066422 8.861348 7.144844 33 H 5.741014 7.650190 7.229981 11.269618 8.082843 34 H 2.448336 4.198277 3.183709 7.098944 3.787537 35 H 2.120210 4.266230 4.331740 9.798992 5.703153 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820738 2.742275 2.723915 4.581858 2.158092 38 H 6.859421 5.066807 4.644552 2.672308 3.401577 39 H 6.183860 5.870729 4.631891 2.673249 3.401376 40 H 3.783049 4.021849 2.686340 4.590883 2.147741 41 H 4.900821 7.148290 6.294731 9.783828 6.925963 42 H 7.639238 10.054337 9.631252 13.935239 10.622325 43 H 6.509882 8.772621 8.658958 13.615399 9.865337 44 H 3.390312 5.162793 5.012907 9.863198 6.125596 45 H 2.567137 3.953434 3.546071 8.109773 4.479572 46 H 2.769494 4.793354 4.199246 8.596893 5.102593 47 H 2.685394 4.465256 4.391486 9.444848 5.586452 48 H 3.436861 5.699089 5.407460 10.257658 6.537340 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034620 9.074361 9.030402 7.929604 6.722168 27 C 8.706929 9.614764 9.372731 8.158656 7.075328 28 C 10.087051 10.996356 10.732076 9.497185 8.436727 29 C 10.841962 11.850232 11.712322 10.532902 9.391936 30 C 10.318011 11.425053 11.449079 10.364560 9.136097 31 C 8.964121 10.093793 10.177016 9.143564 7.884598 32 H 7.911692 8.349631 8.073630 7.316449 6.821197 33 H 9.087946 10.044846 10.102575 9.209321 8.161359 34 H 5.111348 6.001111 5.843991 4.730814 3.544365 35 H 6.797347 8.065863 8.394495 7.543125 6.170677 36 H 2.929061 4.246119 5.260301 5.270814 4.274894 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867858 39 H 3.867487 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867026 3.388491 2.140878 1.082823 41 H 8.269376 9.062967 8.689305 7.422370 6.439931 42 H 11.918774 12.916361 12.750169 11.550378 10.430791 43 H 11.041120 12.200257 12.307975 11.270239 10.009305 44 H 7.080230 8.232720 8.543669 7.774528 6.545512 45 H 5.411032 6.505213 6.800823 6.088189 4.905716 46 H 6.455768 7.444921 7.324920 6.171412 4.940128 47 H 6.781053 7.939150 8.094409 7.132365 5.818861 48 H 7.837403 8.942198 8.944746 7.837512 6.554515 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634995 5.624301 6.446022 7.207833 7.217144 33 H 3.157142 3.669716 4.074487 4.071763 3.605428 34 H 3.200747 3.616817 4.999347 5.880458 5.636595 35 H 2.761572 4.036354 4.988121 5.044748 4.092805 36 H 7.308945 8.320421 9.602258 10.029068 9.213602 37 H 8.333532 9.146177 10.511897 11.152771 10.504712 38 H 10.049787 10.635859 12.019150 12.842952 12.371308 39 H 8.154095 8.199377 9.485648 10.614071 10.587004 40 H 5.908058 6.144720 7.484221 8.489249 8.325851 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983700 4.915473 4.970131 4.035677 45 H 3.460783 4.488899 5.708140 6.128152 5.421871 46 H 3.319666 3.649488 4.729387 5.435571 5.219398 47 H 4.008629 4.724910 5.635373 5.959177 5.407614 48 H 2.672428 3.194761 3.928531 4.238822 3.853473 31 32 33 34 35 31 C 0.000000 32 H 6.478632 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004047 4.964414 0.000000 35 H 2.826507 7.126598 4.787633 3.488939 0.000000 36 H 7.858780 8.777931 8.578522 5.238603 5.210597 37 H 9.129123 8.372668 9.263862 5.639289 6.806687 38 H 11.024722 9.101957 10.881048 7.023378 8.932364 39 H 9.441566 7.363861 9.483447 5.015632 8.082002 40 H 7.132728 6.461706 7.580529 2.761093 5.632124 41 H 3.363317 5.285647 4.228057 3.181218 4.520389 42 H 3.383823 7.987972 4.836153 6.933094 6.051105 43 H 2.132349 8.003794 4.109339 6.554703 4.561182 44 H 2.796547 5.157873 2.684937 3.642905 2.565387 45 H 4.097461 4.597676 3.787435 2.557336 3.027412 46 H 4.243292 7.408113 6.250044 2.659246 3.059987 47 H 4.430732 8.591758 6.841203 3.889467 2.515438 48 H 3.071869 7.889219 5.747742 3.759649 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316745 0.000000 38 H 4.708816 2.456550 0.000000 39 H 6.282368 4.951176 4.297158 0.000000 40 H 4.743939 4.291757 4.950672 2.470784 0.000000 41 H 8.224241 8.819922 10.106389 7.360419 5.463382 42 H 11.090382 12.235062 13.914240 11.590646 9.507905 43 H 9.719742 11.143894 13.114583 11.545629 9.241570 44 H 6.058483 7.090713 9.037139 8.289074 6.108339 45 H 4.861931 5.513501 7.321481 6.658226 4.598120 46 H 5.801112 6.886456 8.469201 6.398384 4.060892 47 H 5.352400 6.962308 8.867699 7.551813 5.161347 48 H 6.692309 8.111154 9.929705 8.105165 5.719221 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969111 4.509652 0.000000 45 H 4.571749 7.185848 6.067298 1.770541 0.000000 46 H 3.490878 6.389649 6.052979 4.763499 4.409065 47 H 4.893814 6.872692 5.986167 4.913116 4.827655 48 H 3.557316 5.134209 4.548544 4.419578 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724440 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754878048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000006 0.000009 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3240 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2122 321. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000274 -0.000000034 2 9 0.000000297 0.000000826 0.000000433 3 9 -0.000000017 0.000000583 0.000000048 4 8 -0.000000058 0.000000026 -0.000000019 5 7 0.000000487 -0.000000330 0.000000611 6 7 0.000000157 -0.000000090 0.000000241 7 7 0.000001099 -0.000000261 0.000000547 8 7 -0.000000179 0.000000071 -0.000000177 9 7 -0.000000478 -0.000001653 -0.000000817 10 6 0.000000466 -0.000000484 0.000000499 11 6 0.000000396 -0.000000129 0.000000641 12 6 0.000000383 0.000000223 0.000000391 13 6 0.000000103 0.000000423 0.000000029 14 6 -0.000000146 0.000000375 0.000000028 15 6 -0.000000279 0.000000621 -0.000000171 16 6 -0.000000055 0.000000262 0.000000015 17 6 -0.000000250 0.000000022 -0.000000071 18 6 -0.000000140 -0.000000182 -0.000000409 19 6 -0.000000477 -0.000001383 -0.000000789 20 6 -0.000000241 -0.000000528 -0.000000229 21 6 -0.000000205 -0.000000687 -0.000000241 22 6 -0.000000219 -0.000001023 -0.000000493 23 6 -0.000000389 -0.000001097 -0.000000546 24 6 -0.000000365 -0.000000912 -0.000000546 25 6 -0.000000253 -0.000000660 -0.000000521 26 6 0.000000158 0.000000491 0.000000116 27 6 -0.000000101 0.000000499 0.000000139 28 6 0.000000038 0.000000598 0.000000277 29 6 0.000000153 0.000000903 0.000000303 30 6 0.000000199 0.000000982 0.000000426 31 6 0.000000268 0.000000671 0.000000490 32 1 0.000000527 -0.000000692 0.000000396 33 1 0.000000571 0.000000267 0.000000536 34 1 -0.000000089 -0.000000078 -0.000000094 35 1 0.000000026 0.000000626 0.000000160 36 1 -0.000000123 -0.000000100 -0.000000146 37 1 -0.000000129 -0.000000633 -0.000000266 38 1 -0.000000252 -0.000001156 -0.000000493 39 1 -0.000000478 -0.000000972 -0.000000695 40 1 -0.000000373 -0.000000443 -0.000000478 41 1 -0.000000082 0.000000257 -0.000000049 42 1 0.000000164 0.000001062 0.000000363 43 1 0.000000309 0.000001179 0.000000542 44 1 0.000000418 0.000000285 0.000000483 45 1 0.000000288 -0.000000007 0.000000241 46 1 -0.000000416 0.000000438 -0.000000318 47 1 -0.000000389 0.000000743 -0.000000250 48 1 -0.000000287 0.000000794 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001653 RMS 0.000000494 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 0.000000082 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 36 109 DE= -6.91D-11 DEPred=-6.71D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00279 0.00396 0.00503 0.00532 Eigenvalues --- 0.00844 0.01000 0.01230 0.01511 0.01657 Eigenvalues --- 0.01816 0.01907 0.02033 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02213 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02292 0.02298 0.02313 0.02357 0.02459 Eigenvalues --- 0.02543 0.02561 0.02846 0.03314 0.04431 Eigenvalues --- 0.04739 0.04838 0.05176 0.05380 0.05540 Eigenvalues --- 0.05612 0.05929 0.06675 0.06976 0.07315 Eigenvalues --- 0.07672 0.08424 0.08609 0.09635 0.12512 Eigenvalues --- 0.15135 0.15359 0.15688 0.15900 0.15953 Eigenvalues --- 0.15977 0.15998 0.16000 0.16003 0.16012 Eigenvalues --- 0.16030 0.16042 0.16280 0.17252 0.17644 Eigenvalues --- 0.19091 0.19252 0.20694 0.21698 0.22032 Eigenvalues --- 0.22267 0.22749 0.23085 0.23267 0.23466 Eigenvalues --- 0.23820 0.24112 0.24543 0.24820 0.24960 Eigenvalues --- 0.24999 0.25177 0.25757 0.26007 0.26841 Eigenvalues --- 0.27564 0.29186 0.29621 0.30341 0.30796 Eigenvalues --- 0.32911 0.33776 0.34159 0.34550 0.34691 Eigenvalues --- 0.34731 0.34925 0.35024 0.35202 0.35525 Eigenvalues --- 0.35536 0.35567 0.35602 0.35608 0.35675 Eigenvalues --- 0.35815 0.36068 0.36109 0.36339 0.36547 Eigenvalues --- 0.38698 0.40447 0.40491 0.42383 0.42724 Eigenvalues --- 0.43292 0.43733 0.45685 0.46080 0.46195 Eigenvalues --- 0.46836 0.47234 0.47532 0.47693 0.47839 Eigenvalues --- 0.48473 0.49090 0.49868 0.51227 0.52262 Eigenvalues --- 0.52495 0.53027 0.53990 0.55505 0.59834 Eigenvalues --- 0.63397 0.67336 1.30482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.38213937D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48975 0.51025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 0.00000 -0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 -0.00000 0.00000 0.00000 2.49234 R13 2.45731 -0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 -0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 -0.00000 0.00000 0.00000 2.93247 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 -0.00000 0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.329467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977028 7.926719 6.671584 2 9 0 -1.995466 10.816315 2.821826 3 9 0 2.361762 9.384817 -0.060059 4 8 0 1.085286 8.420430 4.463547 5 7 0 1.126604 11.194092 5.091349 6 7 0 2.136251 10.915659 5.946929 7 7 0 2.712361 12.610379 4.572621 8 7 0 -0.491017 7.381838 6.489715 9 7 0 3.766958 4.254478 11.993181 10 6 0 3.059215 11.788151 5.596790 11 6 0 1.491672 12.203706 4.282782 12 6 0 -0.102506 10.427937 5.113348 13 6 0 -0.055462 9.191602 4.176691 14 6 0 -1.349979 8.337181 4.372018 15 6 0 -1.364831 7.114947 3.443274 16 6 0 -1.476360 7.878742 5.801885 17 6 0 -2.193045 7.230473 8.033370 18 6 0 -0.873620 7.014386 7.765429 19 6 0 2.984423 4.723208 11.281002 20 6 0 0.121736 6.432069 8.682925 21 6 0 -0.114343 6.373212 10.060585 22 6 0 0.817853 5.811649 10.914934 23 6 0 2.013781 5.303462 10.398950 24 6 0 2.264858 5.364408 9.025763 25 6 0 1.323539 5.925140 8.179373 26 6 0 0.066490 9.650690 2.727065 27 6 0 1.175778 9.299298 1.962183 28 6 0 1.278308 9.739972 0.654527 29 6 0 0.313152 10.529156 0.055914 30 6 0 -0.798747 10.887135 0.807616 31 6 0 -0.898474 10.445648 2.113517 32 1 0 4.014131 11.838597 6.100874 33 1 0 0.844523 12.606649 3.517225 34 1 0 0.922072 7.982241 5.321104 35 1 0 -2.207831 8.970866 4.138303 36 1 0 -2.743240 7.005140 8.934092 37 1 0 -1.027597 6.784239 10.475233 38 1 0 0.628370 5.772022 11.981165 39 1 0 3.192672 4.970689 8.627393 40 1 0 1.512997 5.967373 7.114089 41 1 0 1.952771 8.684004 2.394445 42 1 0 0.432502 10.852798 -0.970796 43 1 0 -1.588971 11.502896 0.395276 44 1 0 -0.928829 11.082254 4.836468 45 1 0 -0.243745 10.104470 6.143914 46 1 0 -0.480524 6.499511 3.616448 47 1 0 -2.253865 6.508304 3.627322 48 1 0 -1.373948 7.424054 2.396774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912623 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649900 4.233975 4.798170 0.000000 5 N 5.478381 3.878243 5.597865 2.844125 0.000000 6 N 5.966951 5.181431 6.203082 3.087251 1.352379 7 N 7.662341 5.333628 5.655873 4.496104 2.188510 8 N 2.551514 5.245227 7.419555 2.769253 4.370973 9 N 9.342703 12.664004 13.174807 9.013430 10.137307 10 C 7.245831 5.847622 6.185660 4.064748 2.084073 11 C 6.630858 4.027329 5.250091 3.809331 1.344015 12 C 4.116682 2.997534 5.824504 2.421400 1.448512 13 C 4.044746 2.870360 4.881634 1.406520 2.498769 14 C 2.846712 2.994304 5.875190 2.438406 3.848746 15 C 3.698666 3.805788 5.595815 2.957755 5.055969 16 C 1.735132 4.216581 7.166716 2.940511 4.274556 17 C 1.718676 6.329099 9.533679 4.990700 5.948599 18 C 2.540310 6.336594 8.793458 4.088606 5.349910 19 C 8.188292 11.553481 12.277539 7.984602 9.145252 20 C 3.985199 7.619491 9.496114 4.762894 6.048639 21 C 4.700391 8.699392 10.845657 6.079231 7.033785 22 C 6.072945 9.922694 11.644812 6.964026 7.936004 23 C 6.758913 10.192076 11.232515 6.768057 7.978548 24 C 6.291659 9.293142 9.936057 5.616447 7.124637 25 C 4.977411 7.977637 8.996416 4.482254 6.110362 26 C 5.272031 2.370511 3.620361 2.359418 3.015920 27 C 6.427148 3.618994 2.345918 2.652813 3.658463 28 C 7.589516 4.071031 1.345600 4.035726 4.671496 29 C 7.833584 3.614200 2.349418 4.946730 5.143875 30 C 6.920628 2.343969 3.605362 4.795836 4.706545 31 C 5.607260 1.357382 4.059424 3.682316 3.678124 32 H 8.031489 6.921884 6.834359 4.789869 3.126075 33 H 6.815862 3.428471 5.047690 4.298595 2.133718 34 H 4.126725 4.773929 5.744288 0.976757 3.226548 35 H 2.845948 2.276816 6.219226 3.354606 4.119403 36 H 2.454162 7.241825 10.612194 6.053630 6.876750 37 H 4.424171 8.704542 11.368515 6.578888 7.285162 38 H 6.770027 10.780672 12.690469 7.983572 8.781608 39 H 7.115371 9.736156 9.779916 5.803396 7.450033 40 H 4.918858 7.365125 7.991728 3.636729 5.617773 41 H 6.570412 4.507546 2.585150 2.259022 3.775763 42 H 8.865258 4.503370 2.589682 5.989543 6.111290 43 H 7.355799 2.554364 4.505760 5.762297 5.433490 44 H 4.185710 2.295043 6.138831 3.358725 2.074193 45 H 3.534384 3.822502 6.767263 2.725060 2.042798 46 H 4.195630 4.643411 5.469943 2.619020 5.176609 47 H 3.435461 4.390279 6.570777 3.937693 5.960499 48 H 4.593096 3.474822 4.882228 3.363354 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436783 6.424525 0.000000 9 N 9.142630 11.224882 7.628819 0.000000 10 C 1.317460 1.358414 5.728617 9.908125 0.000000 11 C 2.200894 1.318890 5.661450 11.305636 2.087221 12 C 2.438189 3.602626 3.365122 10.020801 3.475684 13 C 3.302987 4.416519 2.969012 10.004179 4.296505 14 C 4.613317 5.899413 2.476920 10.046573 5.731514 15 C 5.742062 6.935323 3.180500 10.373931 6.785915 16 C 4.721744 6.437769 1.300355 8.885934 5.991409 17 C 6.056124 8.061215 2.302755 7.749729 7.368553 18 C 5.252256 7.373495 1.381613 6.857546 6.554313 19 C 8.216944 10.357793 6.488716 1.157267 9.068036 20 C 5.625524 7.859863 2.467326 5.383989 6.844021 21 C 6.528488 8.775549 3.729655 4.825812 7.701851 22 C 7.243629 9.488774 4.874546 3.504942 8.308125 23 C 7.164652 9.371508 5.086824 2.591442 8.136637 24 C 6.349184 8.516738 4.253988 3.506255 7.324843 25 C 5.527168 7.722041 2.875679 4.827685 6.637560 26 C 4.031325 4.377953 4.428999 11.343433 4.664811 27 C 4.406057 4.487621 5.191667 11.523252 4.790834 28 C 5.488882 5.064307 6.537639 12.839358 5.638495 29 C 6.178764 5.521624 7.207363 13.921160 6.310882 30 C 5.918409 5.428878 6.683416 13.782404 6.215455 31 C 4.911773 4.875591 5.357616 12.558049 5.440478 32 H 2.098082 2.150770 6.349036 9.607249 1.080977 33 H 3.229779 2.145389 6.157760 12.253212 3.146329 34 H 3.235866 5.018469 1.929496 8.155134 4.373595 35 H 5.091600 6.135387 3.316865 10.938077 6.148662 36 H 6.929989 8.955709 3.345055 7.701094 8.226984 37 H 6.898123 9.097913 4.065637 5.629531 8.095701 38 H 8.071103 10.295274 5.831000 3.486233 9.102915 39 H 6.606328 8.662375 4.894168 3.488738 7.461913 40 H 5.122132 7.212979 2.531131 5.640912 6.210833 41 H 4.199296 4.553883 4.943578 10.726030 4.595101 42 H 7.124720 6.246305 8.280077 14.923844 7.134962 43 H 6.711406 6.097392 7.438467 14.687986 6.981600 44 H 3.264291 3.957657 4.076515 10.949314 4.120785 45 H 2.522145 4.181759 2.755621 9.193589 3.747489 46 H 5.637465 6.960710 3.005706 9.656652 6.664924 47 H 6.639162 7.924160 3.473325 10.550718 7.744960 48 H 6.092324 6.951993 4.187304 11.338702 6.995597 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387868 1.551794 0.000000 14 C 4.799267 2.544999 1.563318 0.000000 15 C 5.895749 3.918994 2.562195 1.535135 0.000000 16 C 5.460971 2.976567 2.526620 1.506870 2.481706 17 C 7.237202 4.808394 4.825895 3.916767 4.665647 18 C 6.682251 4.390955 4.276528 3.673138 4.351141 19 C 10.351871 8.950588 8.926292 8.920869 9.277198 20 C 7.385782 5.362753 5.287018 4.937541 5.489093 21 C 8.364027 6.396569 6.524339 6.143595 6.775152 22 C 9.235684 7.470982 7.588852 7.340815 7.892300 23 C 9.235447 7.660059 7.623378 7.539379 7.942161 24 C 8.358808 6.822809 6.598848 6.600134 6.884999 25 C 7.391352 5.631101 5.347231 5.240380 5.574370 26 C 3.311992 2.515356 1.525467 2.537235 2.998605 27 C 3.731027 3.582971 2.536059 3.621108 3.663293 28 C 4.390870 4.718159 3.805955 4.763975 4.653392 29 C 4.696747 5.075495 4.348072 5.118546 5.093786 30 C 4.365336 4.385766 3.844213 4.417135 4.636437 31 C 3.675497 3.103685 2.557340 3.122549 3.616533 32 H 3.130745 4.462272 5.222131 6.634948 7.636030 33 H 1.080389 2.862037 3.592689 4.875948 5.919924 34 H 4.384441 2.659766 1.930753 2.487762 3.083564 35 H 4.915124 2.739737 2.163999 1.091829 2.153637 36 H 8.160531 5.769498 5.885375 4.952579 5.662257 37 H 8.606032 6.548446 6.812641 6.305933 7.047804 38 H 10.068612 8.329384 8.548155 8.270007 8.869717 39 H 8.607298 7.279304 6.940837 7.076522 7.227985 40 H 6.848986 5.148732 4.635086 4.618611 4.803509 41 H 4.020787 3.828563 2.732591 3.865130 3.816866 42 H 5.526923 6.122381 5.430866 6.168568 6.056893 43 H 5.009411 5.062145 4.689651 5.088550 5.347394 44 H 2.724527 1.089771 2.184637 2.815760 4.227364 45 H 3.298830 1.089333 2.176866 2.736180 4.181810 46 H 6.072182 4.220916 2.782427 2.168840 1.091215 47 H 6.848086 4.711702 3.512103 2.171721 1.091911 48 H 5.883356 4.244956 2.833856 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598217 2.533295 1.473644 4.226723 0.000000 21 C 4.717864 3.027458 2.501069 3.716758 1.398980 22 C 5.973237 4.402498 3.771875 2.452088 2.418960 23 C 6.320297 5.196799 4.266119 1.434175 2.792548 24 C 5.541839 4.933553 3.763099 2.452553 2.418762 25 C 4.160342 3.753875 2.487029 3.717968 1.398167 26 C 3.869716 6.254584 5.763594 10.293894 6.770143 27 C 4.878025 7.244882 6.564947 10.538130 7.382437 28 C 6.127615 8.532010 7.913567 11.874373 8.759854 29 C 6.575958 8.989000 8.555621 12.916939 9.552385 30 C 5.869609 8.217466 7.963351 12.727851 9.094800 31 C 4.530675 6.859877 6.611980 11.483292 7.765742 32 H 6.776086 7.968587 7.066390 8.861308 7.144807 33 H 5.741016 7.650205 7.229983 11.269607 8.082840 34 H 2.448334 4.198273 3.183705 7.098942 3.787533 35 H 2.120210 4.266231 4.331740 9.798992 5.703153 36 H 3.489827 1.079255 2.204844 6.597070 2.932505 37 H 4.820737 2.742279 2.723915 4.581858 2.158092 38 H 6.859421 5.066809 4.644553 2.672308 3.401577 39 H 6.183860 5.870727 4.631891 2.673248 3.401376 40 H 3.783050 4.021846 2.686339 4.590883 2.147741 41 H 4.900819 7.148287 6.294726 9.783819 6.925956 42 H 7.639239 10.054339 9.631251 13.935234 10.622323 43 H 6.509884 8.772626 8.658961 13.615401 9.865339 44 H 3.390326 5.162813 5.012924 9.863216 6.125613 45 H 2.567137 3.953438 3.546079 8.109792 4.479585 46 H 2.769494 4.793353 4.199245 8.596889 5.102592 47 H 2.685393 4.465253 4.391483 9.444843 5.586449 48 H 3.436860 5.699088 5.407459 10.257655 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034618 9.074359 9.030401 7.929605 6.722169 27 C 8.706923 9.614757 9.372726 8.158653 7.075325 28 C 10.087045 10.996349 10.732070 9.497180 8.436723 29 C 10.841958 11.850228 11.712318 10.532899 9.391934 30 C 10.318010 11.425053 11.449078 10.364561 9.136098 31 C 8.964122 10.093793 10.177018 9.143566 7.884601 32 H 7.911640 8.349579 8.073590 7.316423 6.821174 33 H 9.087943 10.044841 10.102565 9.209310 8.161350 34 H 5.111341 6.001105 5.843988 4.730816 3.544367 35 H 6.797346 8.065863 8.394495 7.543126 6.170678 36 H 2.929064 4.246121 5.260300 5.270811 4.274891 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269366 9.062957 8.689297 7.422364 6.439926 42 H 11.918771 12.916356 12.750164 11.550374 10.430788 43 H 11.041122 12.200258 12.307976 11.270241 10.009307 44 H 7.080244 8.232735 8.543687 7.774547 6.545532 45 H 5.411039 6.505224 6.800841 6.088213 4.905739 46 H 6.455768 7.444920 7.324917 6.171407 4.940124 47 H 6.781053 7.939148 8.094404 7.132357 5.818854 48 H 7.837402 8.942198 8.944743 7.837509 6.554512 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635015 5.624327 6.446057 7.207872 7.217178 33 H 3.157116 3.669668 4.074438 4.071732 3.605419 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761574 4.036357 4.988125 5.044752 4.092808 36 H 7.308947 8.320420 9.602258 10.029071 9.213607 37 H 8.333527 9.146169 10.511890 11.152767 10.504711 38 H 10.049783 10.635851 12.019142 12.842947 12.371307 39 H 8.154097 8.199374 9.485644 10.614068 10.587005 40 H 5.908061 6.144720 7.484219 8.489248 8.325853 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375856 2.163656 1.083347 44 H 2.736716 3.983694 4.915466 4.970123 4.035671 45 H 3.460783 4.488901 5.708141 6.128151 5.421869 46 H 3.319662 3.649484 4.729382 5.435565 5.219391 47 H 4.008628 4.724911 5.635374 5.959176 5.407612 48 H 2.672427 3.194764 3.928532 4.238820 3.853467 31 32 33 34 35 31 C 0.000000 32 H 6.478658 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435242 5.004034 4.964387 0.000000 35 H 2.826509 7.126596 4.787642 3.488938 0.000000 36 H 7.858785 8.777899 8.578543 5.238599 5.210599 37 H 9.129123 8.372608 9.263863 5.639279 6.806686 38 H 11.024722 9.101897 10.881044 7.023371 8.932363 39 H 9.441569 7.363848 9.483433 5.015637 8.082003 40 H 7.132731 6.461699 7.580519 2.761101 5.632125 41 H 3.363317 5.285668 4.228000 3.181218 4.520391 42 H 3.383823 7.988015 4.836124 6.933094 6.051109 43 H 2.132349 8.003830 4.109347 6.554703 4.561185 44 H 2.796542 5.157871 2.684950 3.642909 2.565392 45 H 4.097459 4.597669 3.787442 2.557343 3.027402 46 H 4.243286 7.408113 6.250018 2.659250 3.059987 47 H 4.430729 8.591755 6.841194 3.889468 2.515439 48 H 3.071862 7.889230 5.747723 3.759653 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316753 0.000000 38 H 4.708820 2.456550 0.000000 39 H 6.282365 4.951177 4.297158 0.000000 40 H 4.743935 4.291757 4.950672 2.470785 0.000000 41 H 8.224238 8.819911 10.106378 7.360415 5.463381 42 H 11.090385 12.235058 13.914235 11.590642 9.507903 43 H 9.719750 11.143895 13.114585 11.545630 9.241573 44 H 6.058504 7.090723 9.037152 8.289095 6.108361 45 H 4.861936 5.513500 7.321488 6.658254 4.598147 46 H 5.801111 6.886457 8.469201 6.398377 4.060885 47 H 5.352396 6.962310 8.867699 7.551804 5.161337 48 H 6.692308 8.111155 9.929705 8.105161 5.719216 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474225 5.969103 4.509646 0.000000 45 H 4.571753 7.185848 6.067294 1.770541 0.000000 46 H 3.490877 6.389643 6.052972 4.763502 4.409068 47 H 4.893816 6.872691 5.986163 4.913122 4.827652 48 H 3.557322 5.134206 4.548536 4.419577 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301517 0.0724441 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4756705874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000005 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3511 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2767 384. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000057 0.000000393 0.000000036 2 9 0.000000339 0.000000807 0.000000479 3 9 -0.000000017 0.000000578 0.000000061 4 8 -0.000000009 0.000000006 -0.000000005 5 7 0.000000368 0.000000360 0.000000119 6 7 0.000000682 -0.000000575 0.000000519 7 7 0.000000199 -0.000000182 0.000000634 8 7 -0.000000047 -0.000000109 -0.000000095 9 7 -0.000000506 -0.000001654 -0.000000843 10 6 0.000000664 -0.000000600 0.000000435 11 6 0.000000754 0.000000071 0.000000489 12 6 0.000000148 -0.000000129 0.000000290 13 6 0.000000107 0.000000370 0.000000151 14 6 -0.000000046 0.000000403 0.000000071 15 6 -0.000000267 0.000000653 -0.000000142 16 6 -0.000000281 0.000000279 -0.000000133 17 6 -0.000000055 0.000000062 -0.000000234 18 6 -0.000000222 -0.000000282 -0.000000047 19 6 -0.000000373 -0.000001426 -0.000000667 20 6 -0.000000216 -0.000000477 -0.000000396 21 6 -0.000000212 -0.000000689 -0.000000441 22 6 -0.000000235 -0.000000969 -0.000000467 23 6 -0.000000413 -0.000001083 -0.000000606 24 6 -0.000000445 -0.000000913 -0.000000640 25 6 -0.000000347 -0.000000612 -0.000000422 26 6 0.000000004 0.000000512 0.000000288 27 6 0.000000142 0.000000412 0.000000008 28 6 -0.000000042 0.000000665 0.000000233 29 6 0.000000147 0.000000921 0.000000312 30 6 0.000000305 0.000000943 0.000000395 31 6 0.000000106 0.000000807 0.000000364 32 1 0.000000603 -0.000000705 0.000000438 33 1 0.000000664 0.000000194 0.000000797 34 1 -0.000000084 -0.000000080 -0.000000142 35 1 -0.000000022 0.000000640 0.000000145 36 1 -0.000000108 -0.000000051 -0.000000167 37 1 -0.000000115 -0.000000594 -0.000000227 38 1 -0.000000232 -0.000001123 -0.000000451 39 1 -0.000000475 -0.000001024 -0.000000690 40 1 -0.000000373 -0.000000488 -0.000000460 41 1 -0.000000075 0.000000244 -0.000000033 42 1 0.000000159 0.000001052 0.000000415 43 1 0.000000327 0.000001155 0.000000570 44 1 0.000000388 0.000000344 0.000000429 45 1 0.000000272 -0.000000030 0.000000340 46 1 -0.000000407 0.000000431 -0.000000323 47 1 -0.000000415 0.000000708 -0.000000254 48 1 -0.000000282 0.000000783 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001654 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000067 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 36 110 DE= -3.09D-11 DEPred=-2.33D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00150 0.00282 0.00383 0.00401 0.00531 Eigenvalues --- 0.00851 0.01000 0.01240 0.01491 0.01655 Eigenvalues --- 0.01816 0.01909 0.02035 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02241 0.02262 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02310 0.02355 0.02455 Eigenvalues --- 0.02538 0.02573 0.02876 0.03315 0.04417 Eigenvalues --- 0.04807 0.04852 0.05204 0.05412 0.05540 Eigenvalues --- 0.05612 0.05920 0.06670 0.07021 0.07263 Eigenvalues --- 0.07415 0.08416 0.08607 0.09628 0.12589 Eigenvalues --- 0.15180 0.15421 0.15721 0.15899 0.15957 Eigenvalues --- 0.15980 0.15997 0.16000 0.16004 0.16013 Eigenvalues --- 0.16031 0.16046 0.16276 0.17265 0.17697 Eigenvalues --- 0.19140 0.19326 0.20571 0.21755 0.22033 Eigenvalues --- 0.22317 0.22664 0.23055 0.23301 0.23450 Eigenvalues --- 0.23807 0.24141 0.24543 0.24819 0.24957 Eigenvalues --- 0.25000 0.25173 0.25747 0.25990 0.26851 Eigenvalues --- 0.27637 0.29179 0.29630 0.30354 0.30750 Eigenvalues --- 0.32926 0.33792 0.34175 0.34557 0.34692 Eigenvalues --- 0.34730 0.34939 0.35032 0.35218 0.35523 Eigenvalues --- 0.35537 0.35567 0.35602 0.35609 0.35678 Eigenvalues --- 0.35823 0.36074 0.36090 0.36348 0.36550 Eigenvalues --- 0.38600 0.40416 0.40509 0.42390 0.42731 Eigenvalues --- 0.43356 0.43706 0.45696 0.46091 0.46196 Eigenvalues --- 0.46883 0.47283 0.47520 0.47716 0.47824 Eigenvalues --- 0.48464 0.49031 0.49985 0.51271 0.52145 Eigenvalues --- 0.52434 0.53027 0.54022 0.55516 0.59901 Eigenvalues --- 0.63727 0.67347 1.30650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.45957203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54832 0.45168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 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-3.13435 -0.00000 -0.00000 0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.12619 0.00000 -0.00000 0.00000 -0.00000 -3.12619 D102 0.01442 0.00000 -0.00000 0.00000 -0.00000 0.01442 D103 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 -0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 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 0.000007 0.000004 NO Predicted change in Energy=-8.088203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977026 7.926724 6.671585 2 9 0 -1.995462 10.816316 2.821830 3 9 0 2.361760 9.384817 -0.060061 4 8 0 1.085289 8.420427 4.463546 5 7 0 1.126605 11.194094 5.091346 6 7 0 2.136261 10.915658 5.946915 7 7 0 2.712352 12.610391 4.572613 8 7 0 -0.491017 7.381836 6.489715 9 7 0 3.766953 4.254474 11.993185 10 6 0 3.059218 11.788156 5.596773 11 6 0 1.491662 12.203715 4.282782 12 6 0 -0.102502 10.427934 5.113349 13 6 0 -0.055459 9.191600 4.176692 14 6 0 -1.349976 8.337179 4.372018 15 6 0 -1.364827 7.114944 3.443276 16 6 0 -1.476359 7.878742 5.801885 17 6 0 -2.193045 7.230478 8.033371 18 6 0 -0.873620 7.014386 7.765430 19 6 0 2.984419 4.723204 11.281005 20 6 0 0.121735 6.432068 8.682926 21 6 0 -0.114347 6.373207 10.060586 22 6 0 0.817848 5.811643 10.914935 23 6 0 2.013777 5.303459 10.398952 24 6 0 2.264857 5.364408 9.025766 25 6 0 1.323539 5.925141 8.179375 26 6 0 0.066492 9.650690 2.727066 27 6 0 1.175779 9.299297 1.962182 28 6 0 1.278308 9.739973 0.654527 29 6 0 0.313151 10.529158 0.055916 30 6 0 -0.798746 10.887137 0.807619 31 6 0 -0.898472 10.445648 2.113520 32 1 0 4.014139 11.838603 6.100850 33 1 0 0.844505 12.606660 3.517234 34 1 0 0.922074 7.982237 5.321103 35 1 0 -2.207828 8.970864 4.138302 36 1 0 -2.743240 7.005147 8.934094 37 1 0 -1.027602 6.784232 10.475233 38 1 0 0.628362 5.772014 11.981166 39 1 0 3.192672 4.970691 8.627397 40 1 0 1.512998 5.967376 7.114092 41 1 0 1.952771 8.684003 2.394443 42 1 0 0.432501 10.852800 -0.970795 43 1 0 -1.588970 11.502899 0.395281 44 1 0 -0.928828 11.082249 4.836473 45 1 0 -0.243737 10.104467 6.143916 46 1 0 -0.480521 6.499508 3.616452 47 1 0 -2.253862 6.508302 3.627322 48 1 0 -1.373942 7.424050 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912618 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649901 4.233975 4.798171 0.000000 5 N 5.478380 3.878237 5.597864 2.844129 0.000000 6 N 5.966957 5.181425 6.203070 3.087249 1.352380 7 N 7.662339 5.333616 5.655874 4.496113 2.188510 8 N 2.551514 5.245226 7.419557 2.769255 4.370978 9 N 9.342703 12.664002 13.174814 9.013432 10.137315 10 C 7.245835 5.847613 6.185649 4.064751 2.084073 11 C 6.630852 4.027318 5.250099 3.809341 1.344015 12 C 4.116678 2.997532 5.824505 2.421400 1.448513 13 C 4.044744 2.870360 4.881634 1.406520 2.498769 14 C 2.846712 2.994304 5.875189 2.438406 3.848747 15 C 3.698669 3.805792 5.595814 2.957753 5.055970 16 C 1.735132 4.216579 7.166717 2.940512 4.274558 17 C 1.718676 6.329094 9.533680 4.990701 5.948600 18 C 2.540310 6.336591 8.793460 4.088608 5.349915 19 C 8.188292 11.553479 12.277545 7.984604 9.145260 20 C 3.985199 7.619488 9.496118 4.762896 6.048645 21 C 4.700391 8.699390 10.845662 6.079234 7.033794 22 C 6.072945 9.922692 11.644817 6.964029 7.936013 23 C 6.758913 10.192074 11.232521 6.768059 7.978555 24 C 6.291659 9.293140 9.936061 5.616448 7.124642 25 C 4.977412 7.977635 8.996420 4.482254 6.110366 26 C 5.272029 2.370511 3.620362 2.359418 3.015917 27 C 6.427147 3.618994 2.345918 2.652814 3.658462 28 C 7.589514 4.071031 1.345600 4.035726 4.671493 29 C 7.833582 3.614200 2.349418 4.946731 5.143870 30 C 6.920624 2.343969 3.605362 4.795836 4.706539 31 C 5.607256 1.357382 4.059424 3.682316 3.678118 32 H 8.031496 6.921875 6.834343 4.789870 3.126075 33 H 6.815851 3.428459 5.047710 4.298608 2.133718 34 H 4.126726 4.773928 5.744288 0.976756 3.226553 35 H 2.845947 2.276816 6.219223 3.354606 4.119404 36 H 2.454162 7.241820 10.612194 6.053631 6.876750 37 H 4.424170 8.704541 11.368519 6.578892 7.285172 38 H 6.770026 10.780671 12.690475 7.983576 8.781618 39 H 7.115372 9.736153 9.779920 5.803396 7.450036 40 H 4.918859 7.365122 7.991731 3.636728 5.617774 41 H 6.570412 4.507546 2.585150 2.259023 3.775764 42 H 8.865255 4.503370 2.589682 5.989543 6.111285 43 H 7.355794 2.554364 4.505760 5.762298 5.433482 44 H 4.185700 2.295041 6.138834 3.358725 2.074192 45 H 3.534384 3.822503 6.767262 2.725058 2.042799 46 H 4.195631 4.643415 5.469946 2.619018 5.176611 47 H 3.435465 4.390281 6.570775 3.937692 5.960500 48 H 4.593099 3.474828 4.882224 3.363350 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436792 6.424534 0.000000 9 N 9.142643 11.224902 7.628819 0.000000 10 C 1.317460 1.358414 5.728627 9.908145 0.000000 11 C 2.200894 1.318890 5.661456 11.305649 2.087221 12 C 2.438189 3.602627 3.365121 10.020800 3.475684 13 C 3.302984 4.416521 2.969012 10.004180 4.296504 14 C 4.613318 5.899414 2.476920 10.046573 5.731515 15 C 5.742060 6.935325 3.180498 10.373929 6.785915 16 C 4.721749 6.437772 1.300355 8.885934 5.991415 17 C 6.056133 8.061217 2.302755 7.749729 7.368562 18 C 5.252267 7.373503 1.381613 6.857547 6.554325 19 C 8.216957 10.357811 6.488716 1.157267 9.068056 20 C 5.625536 7.859876 2.467326 5.383989 6.844036 21 C 6.528506 8.775565 3.729655 4.825812 7.701871 22 C 7.243646 9.488791 4.874547 3.504942 8.308147 23 C 7.164665 9.371526 5.086824 2.591442 8.136656 24 C 6.349192 8.516753 4.253987 3.506255 7.324858 25 C 5.527175 7.722053 2.875678 4.827685 6.637572 26 C 4.031317 4.377951 4.429000 11.343435 4.664804 27 C 4.406046 4.487622 5.191668 11.523256 4.790826 28 C 5.488870 5.064306 6.537640 12.839362 5.638484 29 C 6.178752 5.521617 7.207364 13.921164 6.310868 30 C 5.918399 5.428867 6.683416 13.782406 6.215442 31 C 4.911764 4.875582 5.357616 12.558049 5.440468 32 H 2.098082 2.150770 6.349049 9.607275 1.080977 33 H 3.229779 2.145388 6.157763 12.253222 3.146329 34 H 3.235869 5.018480 1.929498 8.155135 4.373602 35 H 5.091603 6.135386 3.316865 10.938077 6.148663 36 H 6.929998 8.955711 3.345055 7.701094 8.226993 37 H 6.898143 9.097929 4.065638 5.629530 8.095723 38 H 8.071123 10.295293 5.831000 3.486233 9.102939 39 H 6.606332 8.662389 4.894167 3.488738 7.461925 40 H 5.122134 7.212989 2.531130 5.640912 6.210840 41 H 4.199287 4.553890 4.943581 10.726035 4.595097 42 H 7.124707 6.246296 8.280077 14.923848 7.134948 43 H 6.711396 6.097378 7.438467 14.687987 6.981586 44 H 3.264292 3.957655 4.076511 10.949310 4.120786 45 H 2.522148 4.181759 2.755620 9.193584 3.747491 46 H 5.637463 6.960716 3.005704 9.656648 6.664925 47 H 6.639162 7.924162 3.473324 10.550716 7.744961 48 H 6.092319 6.951993 4.187302 11.338699 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387871 1.551793 0.000000 14 C 4.799268 2.544999 1.563318 0.000000 15 C 5.895752 3.918994 2.562195 1.535135 0.000000 16 C 5.460972 2.976566 2.526620 1.506870 2.481706 17 C 7.237200 4.808390 4.825894 3.916766 4.665647 18 C 6.682255 4.390953 4.276528 3.673138 4.351139 19 C 10.351883 8.950587 8.926292 8.920869 9.277196 20 C 7.385789 5.362752 5.287019 4.937541 5.489091 21 C 8.364036 6.396569 6.524340 6.143595 6.775151 22 C 9.235695 7.470983 7.588854 7.340815 7.892298 23 C 9.235457 7.660058 7.623379 7.539378 7.942158 24 C 8.358818 6.822807 6.598847 6.600133 6.884997 25 C 7.391359 5.631097 5.347230 5.240380 5.574368 26 C 3.311993 2.515356 1.525467 2.537235 2.998606 27 C 3.731033 3.582971 2.536060 3.621108 3.663293 28 C 4.390875 4.718159 3.805955 4.763974 4.653392 29 C 4.696746 5.075495 4.348072 5.118545 5.093788 30 C 4.365330 4.385765 3.844212 4.417135 4.636439 31 C 3.675491 3.103685 2.557339 3.122549 3.616535 32 H 3.130745 4.462273 5.222129 6.634950 7.636029 33 H 1.080389 2.862037 3.592695 4.875949 5.919929 34 H 4.384451 2.659766 1.930753 2.487762 3.083562 35 H 4.915122 2.739739 2.163999 1.091829 2.153636 36 H 8.160527 5.769494 5.885374 4.952578 5.662258 37 H 8.606041 6.548448 6.812643 6.305934 7.047802 38 H 10.068623 8.329385 8.548158 8.270007 8.869714 39 H 8.607308 7.279300 6.940836 7.076521 7.227983 40 H 6.848992 5.148727 4.635084 4.618610 4.803508 41 H 4.020798 3.828564 2.732591 3.865130 3.816865 42 H 5.526921 6.122381 5.430866 6.168567 6.056895 43 H 5.009401 5.062144 4.689651 5.088550 5.347397 44 H 2.724524 1.089771 2.184637 2.815758 4.227363 45 H 3.298829 1.089333 2.176866 2.736183 4.181811 46 H 6.072189 4.220916 2.782428 2.168840 1.091215 47 H 6.848087 4.711702 3.512103 2.171721 1.091911 48 H 5.883358 4.244956 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598217 2.533295 1.473644 4.226723 0.000000 21 C 4.717864 3.027457 2.501069 3.716758 1.398980 22 C 5.973237 4.402497 3.771875 2.452088 2.418960 23 C 6.320297 5.196800 4.266119 1.434175 2.792548 24 C 5.541839 4.933554 3.763099 2.452553 2.418762 25 C 4.160341 3.753876 2.487029 3.717968 1.398167 26 C 3.869716 6.254582 5.763594 10.293896 6.770144 27 C 4.878026 7.244882 6.564948 10.538134 7.382439 28 C 6.127615 8.532010 7.913568 11.874377 8.759857 29 C 6.575958 8.988999 8.555622 12.916942 9.552387 30 C 5.869608 8.217464 7.963350 12.727852 9.094800 31 C 4.530673 6.859874 6.611979 11.483292 7.765742 32 H 6.776094 7.968600 7.066406 8.861334 7.144827 33 H 5.741015 7.650199 7.229983 11.269617 8.082844 34 H 2.448335 4.198274 3.183707 7.098943 3.787535 35 H 2.120210 4.266231 4.331740 9.798993 5.703153 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820738 2.742277 2.723915 4.581858 2.158092 38 H 6.859421 5.066808 4.644552 2.672308 3.401577 39 H 6.183860 5.870728 4.631891 2.673248 3.401376 40 H 3.783049 4.021847 2.686339 4.590883 2.147741 41 H 4.900820 7.148289 6.294729 9.783824 6.925960 42 H 7.639238 10.054337 9.631251 13.935237 10.622324 43 H 6.509882 8.772622 8.658959 13.615401 9.865338 44 H 3.390320 5.162803 5.012918 9.863212 6.125607 45 H 2.567137 3.953435 3.546077 8.109788 4.479582 46 H 2.769494 4.793352 4.199243 8.596885 5.102589 47 H 2.685394 4.465255 4.391483 9.444842 5.586448 48 H 3.436860 5.699089 5.407458 10.257652 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034619 9.074360 9.030403 7.929605 6.722169 27 C 8.706926 9.614761 9.372729 8.158655 7.075327 28 C 10.087048 10.996353 10.732073 9.497183 8.436725 29 C 10.841960 11.850231 11.712321 10.532901 9.391935 30 C 10.318011 11.425054 11.449079 10.364561 9.136098 31 C 8.964122 10.093794 10.177018 9.143566 7.884600 32 H 7.911666 8.349607 8.073614 7.316442 6.821190 33 H 9.087947 10.044847 10.102574 9.209318 8.161356 34 H 5.111345 6.001108 5.843990 4.730816 3.544367 35 H 6.797347 8.065863 8.394495 7.543125 6.170677 36 H 2.929062 4.246119 5.260300 5.270813 4.274892 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867858 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867026 3.388491 2.140878 1.082823 41 H 8.269371 9.062962 8.689302 7.422368 6.439930 42 H 11.918773 12.916359 12.750167 11.550376 10.430790 43 H 11.041122 12.200258 12.307976 11.270241 10.009307 44 H 7.080240 8.232731 8.543682 7.774542 6.545526 45 H 5.411039 6.505222 6.800836 6.088206 4.905732 46 H 6.455764 7.444916 7.324914 6.171404 4.940121 47 H 6.781051 7.939146 8.094403 7.132357 5.818854 48 H 7.837400 8.942195 8.944741 7.837506 6.554510 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635007 5.624316 6.446042 7.207855 7.217163 33 H 3.157124 3.669684 4.074454 4.071741 3.605419 34 H 3.200747 3.616817 4.999347 5.880458 5.636595 35 H 2.761572 4.036355 4.988122 5.044749 4.092806 36 H 7.308946 8.320420 9.602258 10.029069 9.213604 37 H 8.333530 9.146173 10.511893 11.152769 10.504711 38 H 10.049785 10.635856 12.019146 12.842950 12.371308 39 H 8.154097 8.199376 9.485647 10.614070 10.587005 40 H 5.908060 6.144720 7.484220 8.489248 8.325852 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736717 3.983697 4.915468 4.970126 4.035673 45 H 3.460783 4.488900 5.708141 6.128151 5.421870 46 H 3.319665 3.649487 4.729386 5.435569 5.219396 47 H 4.008628 4.724910 5.635373 5.959176 5.407613 48 H 2.672427 3.194761 3.928531 4.238820 3.853470 31 32 33 34 35 31 C 0.000000 32 H 6.478647 0.000000 33 H 3.111005 4.160716 0.000000 34 H 4.435242 5.004041 4.964398 0.000000 35 H 2.826508 7.126598 4.787638 3.488939 0.000000 36 H 7.858782 8.777912 8.578534 5.238601 5.210598 37 H 9.129123 8.372637 9.263866 5.639283 6.806687 38 H 11.024723 9.101929 10.881050 7.023375 8.932364 39 H 9.441568 7.363862 9.483442 5.015636 8.082002 40 H 7.132730 6.461708 7.580525 2.761099 5.632124 41 H 3.363317 5.285659 4.228020 3.181218 4.520390 42 H 3.383823 7.987997 4.836132 6.933094 6.051106 43 H 2.132349 8.003814 4.109341 6.554703 4.561183 44 H 2.796543 5.157872 2.684946 3.642908 2.565391 45 H 4.097460 4.597672 3.787440 2.557341 3.027408 46 H 4.243290 7.408113 6.250028 2.659247 3.059987 47 H 4.430730 8.591757 6.841196 3.889467 2.515438 48 H 3.071866 7.889225 5.747728 3.759649 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316749 0.000000 38 H 4.708818 2.456550 0.000000 39 H 6.282366 4.951177 4.297158 0.000000 40 H 4.743937 4.291757 4.950672 2.470785 0.000000 41 H 8.224239 8.819917 10.106384 7.360418 5.463383 42 H 11.090382 12.235060 13.914238 11.590644 9.507904 43 H 9.719745 11.143895 13.114585 11.545630 9.241572 44 H 6.058494 7.090720 9.037149 8.289089 6.108353 45 H 4.861933 5.513503 7.321488 6.658246 4.598138 46 H 5.801111 6.886454 8.469197 6.398374 4.060883 47 H 5.352399 6.962308 8.867697 7.551803 5.161338 48 H 6.692309 8.111153 9.929703 8.105158 5.719214 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474227 5.969106 4.509648 0.000000 45 H 4.571752 7.185848 6.067295 1.770541 0.000000 46 H 3.490879 6.389647 6.052977 4.763501 4.409067 47 H 4.893815 6.872691 5.986165 4.913120 4.827654 48 H 3.557317 5.134207 4.548541 4.419578 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301518 0.0724440 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4755794992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3130 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1156. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000019 0.000000344 0.000000025 2 9 0.000000267 0.000000823 0.000000465 3 9 -0.000000044 0.000000588 0.000000088 4 8 -0.000000048 0.000000050 -0.000000046 5 7 0.000000380 -0.000000031 0.000000309 6 7 0.000000488 -0.000000402 0.000000561 7 7 0.000000506 -0.000000366 0.000000566 8 7 -0.000000111 -0.000000082 -0.000000200 9 7 -0.000000533 -0.000001630 -0.000000880 10 6 0.000000533 -0.000000393 0.000000400 11 6 0.000000723 0.000000123 0.000000508 12 6 0.000000236 0.000000068 0.000000308 13 6 0.000000054 0.000000210 0.000000141 14 6 -0.000000041 0.000000486 0.000000037 15 6 -0.000000307 0.000000614 -0.000000184 16 6 -0.000000170 0.000000285 -0.000000115 17 6 -0.000000066 -0.000000030 -0.000000164 18 6 -0.000000228 -0.000000187 -0.000000017 19 6 -0.000000234 -0.000001526 -0.000000528 20 6 -0.000000220 -0.000000493 -0.000000395 21 6 -0.000000191 -0.000000664 -0.000000399 22 6 -0.000000382 -0.000000902 -0.000000419 23 6 -0.000000415 -0.000001069 -0.000000661 24 6 -0.000000405 -0.000000932 -0.000000725 25 6 -0.000000419 -0.000000602 -0.000000447 26 6 0.000000083 0.000000499 0.000000219 27 6 0.000000039 0.000000435 0.000000103 28 6 0.000000034 0.000000673 0.000000124 29 6 0.000000155 0.000000895 0.000000350 30 6 0.000000228 0.000000951 0.000000443 31 6 0.000000204 0.000000794 0.000000302 32 1 0.000000557 -0.000000719 0.000000452 33 1 0.000000629 0.000000201 0.000000685 34 1 -0.000000090 -0.000000071 -0.000000114 35 1 0.000000038 0.000000641 0.000000165 36 1 -0.000000136 -0.000000063 -0.000000159 37 1 -0.000000092 -0.000000584 -0.000000234 38 1 -0.000000206 -0.000001108 -0.000000442 39 1 -0.000000476 -0.000001046 -0.000000684 40 1 -0.000000370 -0.000000508 -0.000000463 41 1 -0.000000068 0.000000244 -0.000000018 42 1 0.000000170 0.000001053 0.000000391 43 1 0.000000323 0.000001148 0.000000564 44 1 0.000000400 0.000000334 0.000000472 45 1 0.000000293 -0.000000020 0.000000300 46 1 -0.000000389 0.000000443 -0.000000308 47 1 -0.000000393 0.000000734 -0.000000245 48 1 -0.000000286 0.000000794 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001630 RMS 0.000000491 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 0.000000061 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 36 111 DE= 1.64D-11 DEPred=-8.09D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00160 0.00282 0.00311 0.00401 0.00521 Eigenvalues --- 0.00841 0.00993 0.01242 0.01485 0.01655 Eigenvalues --- 0.01816 0.01907 0.02031 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02240 0.02261 0.02264 0.02273 Eigenvalues --- 0.02289 0.02298 0.02312 0.02350 0.02455 Eigenvalues --- 0.02535 0.02563 0.02873 0.03313 0.04408 Eigenvalues --- 0.04801 0.04858 0.05185 0.05412 0.05535 Eigenvalues --- 0.05611 0.05932 0.06716 0.07017 0.07228 Eigenvalues --- 0.07461 0.08414 0.08584 0.09631 0.12561 Eigenvalues --- 0.15116 0.15489 0.15697 0.15897 0.15952 Eigenvalues --- 0.15974 0.15997 0.16000 0.16004 0.16014 Eigenvalues --- 0.16030 0.16062 0.16263 0.17248 0.17623 Eigenvalues --- 0.18969 0.19322 0.20477 0.21574 0.22030 Eigenvalues --- 0.22351 0.22586 0.23048 0.23306 0.23529 Eigenvalues --- 0.23815 0.24117 0.24536 0.24796 0.24958 Eigenvalues --- 0.25000 0.25187 0.25744 0.25983 0.26778 Eigenvalues --- 0.27696 0.29171 0.29625 0.30361 0.30832 Eigenvalues --- 0.32916 0.33769 0.34180 0.34561 0.34692 Eigenvalues --- 0.34730 0.34945 0.35024 0.35241 0.35519 Eigenvalues --- 0.35537 0.35567 0.35597 0.35610 0.35683 Eigenvalues --- 0.35819 0.36069 0.36083 0.36353 0.36506 Eigenvalues --- 0.38634 0.40359 0.40453 0.42394 0.42753 Eigenvalues --- 0.43373 0.43675 0.45731 0.46103 0.46241 Eigenvalues --- 0.46907 0.47274 0.47476 0.47687 0.47834 Eigenvalues --- 0.48453 0.48990 0.50026 0.51308 0.52062 Eigenvalues --- 0.52429 0.53032 0.54053 0.55500 0.59914 Eigenvalues --- 0.63694 0.67312 1.30601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-9.66186675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60461978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 -0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85609 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90820 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 -0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 -0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 0.00000 0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A53 2.07757 -0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 -0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 -0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 0.00000 0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11358 0.00000 0.00000 0.00001 0.00001 3.11359 D3 0.00692 -0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25992 -0.00000 0.00000 0.00002 0.00002 1.25994 D6 -0.84859 0.00000 0.00000 0.00002 0.00002 -0.84857 D7 -2.94679 -0.00000 0.00000 0.00001 0.00001 -2.94677 D8 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D11 -3.13520 0.00000 0.00000 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0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.143990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977009 7.926768 6.671600 2 9 0 -1.995479 10.816284 2.821804 3 9 0 2.361797 9.384847 -0.060037 4 8 0 1.085295 8.420451 4.463560 5 7 0 1.126569 11.194115 5.091354 6 7 0 2.136207 10.915705 5.946953 7 7 0 2.712316 12.610417 4.572633 8 7 0 -0.491013 7.381823 6.489709 9 7 0 3.766945 4.254405 11.993152 10 6 0 3.059165 11.788205 5.596817 11 6 0 1.491637 12.203724 4.282780 12 6 0 -0.102531 10.427944 5.113343 13 6 0 -0.055462 9.191606 4.176692 14 6 0 -1.349969 8.337168 4.372014 15 6 0 -1.364796 7.114927 3.443280 16 6 0 -1.476352 7.878741 5.801884 17 6 0 -2.193027 7.230522 8.033387 18 6 0 -0.873611 7.014399 7.765433 19 6 0 2.984414 4.723150 11.280980 20 6 0 0.121742 6.432066 8.682922 21 6 0 -0.114290 6.373297 10.060594 22 6 0 0.817902 5.811717 10.914937 23 6 0 2.013776 5.303423 10.398934 24 6 0 2.264806 5.364283 9.025734 25 6 0 1.323493 5.925034 8.179351 26 6 0 0.066495 9.650690 2.727065 27 6 0 1.175796 9.299313 1.962194 28 6 0 1.278331 9.739986 0.654538 29 6 0 0.313168 10.529154 0.055914 30 6 0 -0.798744 10.887116 0.807605 31 6 0 -0.898475 10.445631 2.113506 32 1 0 4.014073 11.838670 6.100916 33 1 0 0.844495 12.606649 3.517208 34 1 0 0.922076 7.982251 5.321111 35 1 0 -2.207827 8.970841 4.138287 36 1 0 -2.743216 7.005212 8.934119 37 1 0 -1.027501 6.784408 10.475254 38 1 0 0.628456 5.772159 11.981177 39 1 0 3.192579 4.970481 8.627350 40 1 0 1.512913 5.967201 7.114058 41 1 0 1.952794 8.684033 2.394465 42 1 0 0.432523 10.852795 -0.970796 43 1 0 -1.588974 11.502864 0.395256 44 1 0 -0.928860 11.082248 4.836453 45 1 0 -0.243775 10.104480 6.143909 46 1 0 -0.480482 6.499505 3.616466 47 1 0 -2.253823 6.508274 3.627324 48 1 0 -1.373908 7.424027 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912599 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649889 4.233975 4.798171 0.000000 5 N 5.478329 3.878247 5.597862 2.844124 0.000000 6 N 5.966895 5.181435 6.203091 3.087258 1.352380 7 N 7.662287 5.333634 5.655864 4.496099 2.188510 8 N 2.551514 5.245233 7.419555 2.769255 4.370989 9 N 9.342702 12.664021 13.174796 9.013432 10.137356 10 C 7.245774 5.847628 6.185664 4.064751 2.084073 11 C 6.630808 4.027334 5.250076 3.809324 1.344015 12 C 4.116633 2.997534 5.824501 2.421399 1.448513 13 C 4.044727 2.870360 4.881634 1.406520 2.498769 14 C 2.846715 2.994303 5.875194 2.438406 3.848745 15 C 3.698698 3.805789 5.595825 2.957754 5.055969 16 C 1.735131 4.216578 7.166719 2.940509 4.274548 17 C 1.718676 6.329084 9.533679 4.990690 5.948558 18 C 2.540309 6.336591 8.793456 4.088601 5.349902 19 C 8.188291 11.553496 12.277529 7.984604 9.145296 20 C 3.985198 7.619494 9.496109 4.762890 6.048649 21 C 4.700395 8.699373 10.845626 6.079197 7.033731 22 C 6.072948 9.922682 11.644781 6.963998 7.935970 23 C 6.758911 10.192088 11.232506 6.768057 7.978583 24 C 6.291653 9.293175 9.936074 5.616480 7.124738 25 C 4.977405 7.977669 8.996437 4.482293 6.110460 26 C 5.272018 2.370511 3.620362 2.359418 3.015921 27 C 6.427143 3.618994 2.345918 2.652814 3.658462 28 C 7.589513 4.071031 1.345600 4.035726 4.671494 29 C 7.833580 3.614200 2.349418 4.946731 5.143874 30 C 6.920617 2.343969 3.605362 4.795836 4.706547 31 C 5.607244 1.357382 4.059424 3.682316 3.678126 32 H 8.031430 6.921890 6.834369 4.789874 3.126075 33 H 6.815817 3.428476 5.047662 4.298584 2.133718 34 H 4.126713 4.773930 5.744286 0.976757 3.226558 35 H 2.845944 2.276814 6.219227 3.354606 4.119404 36 H 2.454163 7.241808 10.612193 6.053618 6.876699 37 H 4.424178 8.704499 11.368464 6.578830 7.285048 38 H 6.770032 10.780647 12.690422 7.983528 8.781538 39 H 7.115364 9.736207 9.779955 5.803455 7.450188 40 H 4.918848 7.365179 7.991779 3.636816 5.617938 41 H 6.570410 4.507546 2.585150 2.259023 3.775761 42 H 8.865255 4.503370 2.589682 5.989543 6.111289 43 H 7.355786 2.554363 4.505760 5.762298 5.433491 44 H 4.185658 2.295043 6.138827 3.358725 2.074193 45 H 3.534325 3.822502 6.767261 2.725060 2.042797 46 H 4.195661 4.643413 5.469956 2.619018 5.176608 47 H 3.435512 4.390280 6.570787 3.937692 5.960499 48 H 4.593125 3.474825 4.882237 3.363351 5.265615 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436800 6.424538 0.000000 9 N 9.142688 11.224940 7.628817 0.000000 10 C 1.317460 1.358414 5.728632 9.908189 0.000000 11 C 2.200894 1.318890 5.661463 11.305686 2.087221 12 C 2.438189 3.602626 3.365138 10.020838 3.475683 13 C 3.302992 4.416518 2.969018 10.004189 4.296508 14 C 4.613319 5.899412 2.476918 10.046567 5.731514 15 C 5.742065 6.935322 3.180481 10.373894 6.785917 16 C 4.721735 6.437760 1.300355 8.885932 5.991400 17 C 6.056075 8.061170 2.302756 7.749728 7.368504 18 C 5.252244 7.373484 1.381613 6.857545 6.554300 19 C 8.216996 10.357843 6.488714 1.157267 9.068092 20 C 5.625532 7.859870 2.467325 5.383989 6.844028 21 C 6.528419 8.775482 3.729647 4.825813 7.701776 22 C 7.243583 9.488727 4.874540 3.504943 8.308073 23 C 7.164693 9.371547 5.086821 2.591443 8.136680 24 C 6.349309 8.516856 4.253991 3.506254 7.324975 25 C 5.527287 7.722149 2.875684 4.827685 6.637681 26 C 4.031333 4.377953 4.429002 11.343438 4.664817 27 C 4.406066 4.487616 5.191668 11.523249 4.790840 28 C 5.488891 5.064302 6.537640 12.839353 5.638500 29 C 6.178772 5.521623 7.207365 13.921160 6.310888 30 C 5.918416 5.428881 6.683418 13.782411 6.215462 31 C 4.911780 4.875594 5.357620 12.558058 5.440484 32 H 2.098082 2.150770 6.349051 9.607320 1.080977 33 H 3.229779 2.145388 6.157772 12.253258 3.146329 34 H 3.235884 5.018476 1.929496 8.155136 4.373608 35 H 5.091601 6.135388 3.316867 10.938079 6.148663 36 H 6.929927 8.955652 3.345055 7.701092 8.226921 37 H 6.897984 9.097777 4.065624 5.629533 8.095553 38 H 8.071013 10.295182 5.830991 3.486234 9.102814 39 H 6.606523 8.662563 4.894173 3.488737 7.462124 40 H 5.122335 7.213163 2.531143 5.640913 6.211038 41 H 4.199306 4.553875 4.943579 10.726022 4.595105 42 H 7.124727 6.246303 8.280078 14.923842 7.134968 43 H 6.711413 6.097396 7.438471 14.687995 6.981607 44 H 3.264289 3.957658 4.076532 10.949355 4.120785 45 H 2.522140 4.181758 2.755643 9.193633 3.747485 46 H 5.637468 6.960708 3.005681 9.656603 6.664925 47 H 6.639164 7.924159 3.473303 10.550671 7.744961 48 H 6.092329 6.951994 4.187287 11.338664 6.995602 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387864 1.551793 0.000000 14 C 4.799265 2.544998 1.563318 0.000000 15 C 5.895746 3.918993 2.562195 1.535135 0.000000 16 C 5.460963 2.976560 2.526617 1.506870 2.481707 17 C 7.237163 4.808361 4.825881 3.916767 4.665663 18 C 6.682243 4.390950 4.276525 3.673136 4.351135 19 C 10.351916 8.950622 8.926301 8.920864 9.277164 20 C 7.385790 5.362763 5.287019 4.937537 5.489075 21 C 8.363972 6.396530 6.524311 6.143585 6.775148 22 C 9.235648 7.470960 7.588832 7.340805 7.892287 23 C 9.235481 7.660087 7.623385 7.539373 7.942129 24 C 8.358909 6.822885 6.598883 6.600133 6.884952 25 C 7.391447 5.631176 5.347269 5.240382 5.574326 26 C 3.311987 2.515356 1.525467 2.537236 2.998608 27 C 3.731016 3.582969 2.536060 3.621111 3.663300 28 C 4.390859 4.718157 3.805955 4.763978 4.653400 29 C 4.696740 5.075493 4.348072 5.118548 5.093795 30 C 4.365334 4.385764 3.844213 4.417136 4.636443 31 C 3.675497 3.103685 2.557340 3.122550 3.616537 32 H 3.130745 4.462272 5.222135 6.634950 7.636033 33 H 1.080389 2.862038 3.592682 4.875944 5.919919 34 H 4.384446 2.659775 1.930755 2.487758 3.083551 35 H 4.915125 2.739737 2.163999 1.091829 2.153637 36 H 8.160482 5.769458 5.885359 4.952580 5.662278 37 H 8.605916 6.548360 6.812588 6.305917 7.047814 38 H 10.068537 8.329336 8.548120 8.269995 8.869712 39 H 8.607456 7.279416 6.940895 7.076525 7.227925 40 H 6.849146 5.148858 4.635159 4.618619 4.803446 41 H 4.020774 3.828561 2.732591 3.865134 3.816872 42 H 5.526915 6.122379 5.430866 6.168571 6.056903 43 H 5.009412 5.062144 4.689651 5.088551 5.347400 44 H 2.724531 1.089772 2.184637 2.815760 4.227364 45 H 3.298830 1.089333 2.176866 2.736179 4.181808 46 H 6.072177 4.220914 2.782427 2.168839 1.091215 47 H 6.848084 4.711701 3.512103 2.171720 1.091911 48 H 5.883355 4.244956 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717858 3.027466 2.501068 3.716758 1.398980 22 C 5.973233 4.402503 3.771874 2.452089 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933546 3.763097 2.452553 2.418761 25 C 4.160343 3.753867 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763591 10.293899 6.770142 27 C 4.878026 7.244877 6.564944 10.538128 7.382433 28 C 6.127617 8.532007 7.913565 11.874368 8.759851 29 C 6.575959 8.988996 8.555620 12.916939 9.552383 30 C 5.869608 8.217459 7.963348 12.727857 9.094800 31 C 4.530673 6.859867 6.611978 11.483300 7.765743 32 H 6.776077 7.968535 7.066375 8.861370 7.144813 33 H 5.741010 7.650173 7.229977 11.269647 8.082849 34 H 2.448329 4.198262 3.183699 7.098944 3.787529 35 H 2.120210 4.266231 4.331742 9.798994 5.703155 36 H 3.489827 1.079255 2.204843 6.597068 2.932504 37 H 4.820729 2.742296 2.723914 4.581860 2.158092 38 H 6.859415 5.066818 4.644552 2.672308 3.401577 39 H 6.183863 5.870718 4.631889 2.673248 3.401376 40 H 3.783053 4.021832 2.686337 4.590884 2.147741 41 H 4.900821 7.148284 6.294724 9.783812 6.925951 42 H 7.639240 10.054336 9.631249 13.935232 10.622320 43 H 6.509882 8.772617 8.658959 13.615409 9.865340 44 H 3.390319 5.162780 5.012921 9.863253 6.125625 45 H 2.567128 3.953396 3.546073 8.109834 4.479599 46 H 2.769495 4.793369 4.199237 8.596843 5.102568 47 H 2.685396 4.465281 4.391480 9.444800 5.586429 48 H 3.436861 5.699103 5.407454 10.257620 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034590 9.074336 9.030404 7.929634 6.722200 27 C 8.706893 9.614730 9.372722 8.158677 7.075353 28 C 10.087016 10.996322 10.732065 9.497202 8.436748 29 C 10.841932 11.850204 11.712317 10.532922 9.391959 30 C 10.317987 11.425033 11.449082 10.364588 9.136125 31 C 8.964098 10.093775 10.177024 9.143596 7.884631 32 H 7.911557 8.349520 8.073636 7.316570 6.821306 33 H 9.087896 10.044810 10.102597 9.209398 8.161434 34 H 5.111310 6.001080 5.843989 4.730847 3.544406 35 H 6.797341 8.065859 8.394497 7.543132 6.170685 36 H 2.929080 4.246131 5.260298 5.270799 4.274877 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082824 41 H 8.269334 9.062926 8.689290 7.422387 6.439954 42 H 11.918744 12.916332 12.750162 11.550396 10.430812 43 H 11.041101 12.200241 12.307982 11.270268 10.009334 44 H 7.080212 8.232719 8.543718 7.774620 6.545603 45 H 5.410999 6.505204 6.800876 6.088298 4.905825 46 H 6.455758 7.444900 7.324875 6.171346 4.940066 47 H 6.781061 7.939143 8.094366 7.132290 5.818789 48 H 7.837395 8.942183 8.944712 7.837465 6.554472 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635024 5.624337 6.446068 7.207882 7.217188 33 H 3.157104 3.669646 4.074414 4.071713 3.605409 34 H 3.200747 3.616815 4.999346 5.880458 5.636595 35 H 2.761573 4.036358 4.988125 5.044752 4.092808 36 H 7.308936 8.320414 9.602255 10.029066 9.213598 37 H 8.333477 9.146117 10.511840 11.152720 10.504665 38 H 10.049746 10.635809 12.019100 12.842909 12.371274 39 H 8.154148 8.199421 9.485687 10.614111 10.587051 40 H 5.908123 6.144780 7.484272 8.489298 8.325903 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736715 3.983692 4.915462 4.970120 4.035669 45 H 3.460783 4.488900 5.708140 6.128150 5.421868 46 H 3.319666 3.649493 4.729393 5.435575 5.219399 47 H 4.008631 4.724918 5.635382 5.959185 5.407618 48 H 2.672430 3.194769 3.928541 4.238830 3.853475 31 32 33 34 35 31 C 0.000000 32 H 6.478667 0.000000 33 H 3.111001 4.160716 0.000000 34 H 4.435243 5.004049 4.964388 0.000000 35 H 2.826508 7.126598 4.787642 3.488936 0.000000 36 H 7.858773 8.777830 8.578502 5.238587 5.210599 37 H 9.129076 8.372447 9.263761 5.639226 6.806674 38 H 11.024690 9.101782 10.880979 7.023333 8.932357 39 H 9.441618 7.364085 9.483571 5.015691 8.082014 40 H 7.132786 6.461920 7.580658 2.761190 5.632137 41 H 3.363317 5.285677 4.227978 3.181216 4.520392 42 H 3.383823 7.988026 4.836104 6.933093 6.051110 43 H 2.132349 8.003839 4.109342 6.554703 4.561184 44 H 2.796541 5.157870 2.684957 3.642917 2.565392 45 H 4.097459 4.597665 3.787445 2.557355 3.027402 46 H 4.243291 7.408117 6.250010 2.659233 3.059987 47 H 4.430733 8.591758 6.841190 3.889455 2.515439 48 H 3.071868 7.889237 5.747718 3.759640 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316793 0.000000 38 H 4.708838 2.456552 0.000000 39 H 6.282348 4.951177 4.297158 0.000000 40 H 4.743913 4.291756 4.950672 2.470786 0.000000 41 H 8.224234 8.819858 10.106332 7.360462 5.463445 42 H 11.090381 12.235011 13.914196 11.590683 9.507951 43 H 9.719739 11.143852 13.114555 11.545676 9.241621 44 H 6.058464 7.090645 9.037111 8.289202 6.108473 45 H 4.861887 5.513407 7.321441 6.658375 4.598284 46 H 5.801132 6.886463 8.469190 6.398300 4.060802 47 H 5.352432 6.962346 8.867709 7.551713 5.161237 48 H 6.692328 8.111159 9.929696 8.105105 5.719162 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474223 5.969099 4.509644 0.000000 45 H 4.571752 7.185846 6.067293 1.770541 0.000000 46 H 3.490886 6.389654 6.052978 4.763502 4.409064 47 H 4.893823 6.872701 5.986169 4.913122 4.827650 48 H 3.557326 5.134217 4.548544 4.419578 4.743737 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301518 0.0724438 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4757040230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000021 0.000025 -0.000032 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3121 1505. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000130 0.000000333 -0.000000007 2 9 0.000000296 0.000000808 0.000000475 3 9 -0.000000079 0.000000580 0.000000098 4 8 -0.000000010 0.000000069 -0.000000033 5 7 0.000000408 -0.000000069 0.000000372 6 7 0.000000448 -0.000000434 0.000000116 7 7 0.000000655 -0.000000216 0.000000550 8 7 -0.000000006 -0.000000111 0.000000001 9 7 -0.000000395 -0.000001714 -0.000000719 10 6 0.000000648 -0.000000442 0.000000611 11 6 0.000000571 0.000000053 0.000000627 12 6 0.000000252 0.000000231 0.000000405 13 6 0.000000225 0.000000306 0.000000243 14 6 -0.000000186 0.000000443 -0.000000032 15 6 -0.000000282 0.000000543 -0.000000215 16 6 -0.000000315 0.000000373 0.000000008 17 6 -0.000000090 0.000000095 -0.000000122 18 6 -0.000000195 -0.000000224 -0.000000436 19 6 -0.000000631 -0.000001274 -0.000000944 20 6 -0.000000274 -0.000000488 -0.000000305 21 6 -0.000000246 -0.000000708 -0.000000267 22 6 -0.000000250 -0.000001013 -0.000000389 23 6 -0.000000346 -0.000001120 -0.000000530 24 6 -0.000000343 -0.000000924 -0.000000610 25 6 -0.000000199 -0.000000638 -0.000000503 26 6 0.000000068 0.000000507 0.000000191 27 6 -0.000000019 0.000000469 0.000000070 28 6 0.000000134 0.000000623 0.000000128 29 6 0.000000061 0.000000887 0.000000388 30 6 0.000000261 0.000000978 0.000000382 31 6 0.000000212 0.000000741 0.000000368 32 1 0.000000583 -0.000000727 0.000000412 33 1 0.000000600 0.000000223 0.000000687 34 1 -0.000000109 -0.000000073 -0.000000155 35 1 -0.000000001 0.000000581 0.000000170 36 1 -0.000000121 -0.000000064 -0.000000161 37 1 -0.000000108 -0.000000634 -0.000000252 38 1 -0.000000260 -0.000001148 -0.000000483 39 1 -0.000000469 -0.000000979 -0.000000695 40 1 -0.000000372 -0.000000467 -0.000000421 41 1 -0.000000072 0.000000223 -0.000000011 42 1 0.000000176 0.000001053 0.000000380 43 1 0.000000331 0.000001170 0.000000567 44 1 0.000000444 0.000000253 0.000000499 45 1 0.000000228 -0.000000034 0.000000240 46 1 -0.000000410 0.000000424 -0.000000319 47 1 -0.000000386 0.000000749 -0.000000258 48 1 -0.000000296 0.000000785 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001714 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000054 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 36 112 DE= -3.00D-11 DEPred=-5.14D-11 R= 5.83D-01 Trust test= 5.83D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00163 0.00283 0.00360 0.00407 0.00515 Eigenvalues --- 0.00838 0.00990 0.01231 0.01478 0.01654 Eigenvalues --- 0.01816 0.01906 0.02029 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02241 0.02262 0.02265 0.02273 Eigenvalues --- 0.02289 0.02298 0.02311 0.02344 0.02456 Eigenvalues --- 0.02536 0.02558 0.02872 0.03315 0.04409 Eigenvalues --- 0.04806 0.04836 0.05180 0.05412 0.05534 Eigenvalues --- 0.05612 0.05934 0.06719 0.07006 0.07244 Eigenvalues --- 0.07495 0.08416 0.08595 0.09638 0.12581 Eigenvalues --- 0.15069 0.15350 0.15691 0.15900 0.15947 Eigenvalues --- 0.15975 0.15997 0.15999 0.16004 0.16014 Eigenvalues --- 0.16031 0.16039 0.16263 0.17218 0.17581 Eigenvalues --- 0.18975 0.19322 0.20574 0.21565 0.22030 Eigenvalues --- 0.22289 0.22612 0.23055 0.23284 0.23408 Eigenvalues --- 0.23809 0.24121 0.24554 0.24800 0.24959 Eigenvalues --- 0.24998 0.25172 0.25735 0.25958 0.26755 Eigenvalues --- 0.27566 0.29171 0.29621 0.30355 0.30760 Eigenvalues --- 0.32911 0.33727 0.34191 0.34549 0.34693 Eigenvalues --- 0.34728 0.34927 0.35020 0.35184 0.35508 Eigenvalues --- 0.35536 0.35566 0.35597 0.35608 0.35665 Eigenvalues --- 0.35815 0.36059 0.36082 0.36369 0.36467 Eigenvalues --- 0.38540 0.40351 0.40419 0.42312 0.42714 Eigenvalues --- 0.43351 0.43664 0.45587 0.46066 0.46161 Eigenvalues --- 0.46847 0.47262 0.47467 0.47701 0.47829 Eigenvalues --- 0.48448 0.48966 0.49971 0.51117 0.52038 Eigenvalues --- 0.52422 0.53020 0.54010 0.55522 0.59875 Eigenvalues --- 0.63588 0.67293 1.30473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-5.31977980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63311312D-03 Quartic linear search produced a step of -0.30298. 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 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 0.00000 -0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 -0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 -0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 -0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R29 2.57680 0.00000 0.00000 -0.00000 0.00000 2.57680 R30 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 -0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 0.00000 -0.00000 0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 -0.00000 0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 -0.00000 -0.00000 1.56223 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.702952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977007 7.926771 6.671599 2 9 0 -1.995472 10.816290 2.821814 3 9 0 2.361789 9.384842 -0.060044 4 8 0 1.085298 8.420443 4.463556 5 7 0 1.126577 11.194114 5.091346 6 7 0 2.136233 10.915694 5.946921 7 7 0 2.712306 12.610435 4.572623 8 7 0 -0.491013 7.381821 6.489710 9 7 0 3.766936 4.254407 11.993164 10 6 0 3.059179 11.788206 5.596784 11 6 0 1.491624 12.203740 4.282785 12 6 0 -0.102520 10.427938 5.113346 13 6 0 -0.055457 9.191602 4.176692 14 6 0 -1.349966 8.337167 4.372014 15 6 0 -1.364795 7.114926 3.443281 16 6 0 -1.476351 7.878741 5.801884 17 6 0 -2.193028 7.230524 8.033387 18 6 0 -0.873612 7.014397 7.765434 19 6 0 2.984407 4.723151 11.280989 20 6 0 0.121739 6.432064 8.682925 21 6 0 -0.114305 6.373276 10.060594 22 6 0 0.817885 5.811697 10.914939 23 6 0 2.013770 5.303423 10.398941 24 6 0 2.264812 5.364300 9.025744 25 6 0 1.323499 5.925050 8.179359 26 6 0 0.066497 9.650689 2.727066 27 6 0 1.175795 9.299310 1.962190 28 6 0 1.278327 9.739985 0.654535 29 6 0 0.313164 10.529156 0.055916 30 6 0 -0.798744 10.887121 0.807610 31 6 0 -0.898472 10.445634 2.113511 32 1 0 4.014096 11.838667 6.100866 33 1 0 0.844465 12.606676 3.517233 34 1 0 0.922080 7.982243 5.321107 35 1 0 -2.207823 8.970840 4.138287 36 1 0 -2.743218 7.005216 8.934119 37 1 0 -1.027524 6.784371 10.475251 38 1 0 0.628431 5.772124 11.981177 39 1 0 3.192593 4.970514 8.627364 40 1 0 1.512929 5.967232 7.114068 41 1 0 1.952792 8.684027 2.394458 42 1 0 0.432516 10.852798 -0.970795 43 1 0 -1.588973 11.502872 0.395265 44 1 0 -0.928853 11.082241 4.836465 45 1 0 -0.243754 10.104472 6.143913 46 1 0 -0.480482 6.499501 3.616469 47 1 0 -2.253824 6.508275 3.627324 48 1 0 -1.373904 7.424025 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912594 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649892 4.233975 4.798171 0.000000 5 N 5.478333 3.878237 5.597860 2.844130 0.000000 6 N 5.966913 5.181425 6.203065 3.087250 1.352380 7 N 7.662291 5.333616 5.655874 4.496118 2.188510 8 N 2.551514 5.245230 7.419559 2.769259 4.370995 9 N 9.342702 12.664017 13.174811 9.013437 10.137363 10 C 7.245789 5.847613 6.185646 4.064756 2.084073 11 C 6.630805 4.027319 5.250098 3.809346 1.344015 12 C 4.116633 2.997533 5.824503 2.421399 1.448513 13 C 4.044727 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698698 3.805795 5.595822 2.957751 5.055970 16 C 1.735131 4.216575 7.166719 2.940512 4.274552 17 C 1.718676 6.329079 9.533680 4.990693 5.948565 18 C 2.540310 6.336588 8.793460 4.088606 5.349910 19 C 8.188291 11.553492 12.277542 7.984609 9.145303 20 C 3.985199 7.619491 9.496116 4.762896 6.048657 21 C 4.700393 8.699374 10.845639 6.079209 7.033754 22 C 6.072947 9.922682 11.644796 6.964009 7.935990 23 C 6.758912 10.192084 11.232518 6.768063 7.978591 24 C 6.291655 9.293168 9.936081 5.616478 7.124731 25 C 4.977407 7.977662 8.996442 4.482290 6.110453 26 C 5.272017 2.370511 3.620362 2.359419 3.015917 27 C 6.427143 3.618994 2.345918 2.652814 3.658459 28 C 7.589511 4.071031 1.345600 4.035727 4.671490 29 C 7.833576 3.614200 2.349418 4.946731 5.143868 30 C 6.920612 2.343969 3.605362 4.795836 4.706538 31 C 5.607240 1.357382 4.059424 3.682316 3.678118 32 H 8.031450 6.921875 6.834339 4.789875 3.126075 33 H 6.815804 3.428459 5.047712 4.298613 2.133718 34 H 4.126717 4.773929 5.744287 0.976757 3.226565 35 H 2.845944 2.276814 6.219223 3.354606 4.119405 36 H 2.454163 7.241801 10.612195 6.053622 6.876706 37 H 4.424175 8.704504 11.368480 6.578847 7.285082 38 H 6.770030 10.780650 12.690440 7.983543 8.781566 39 H 7.115366 9.736197 9.779959 5.803448 7.450171 40 H 4.918851 7.365168 7.991778 3.636803 5.617915 41 H 6.570411 4.507546 2.585150 2.259024 3.775762 42 H 8.865251 4.503370 2.589682 5.989544 6.111282 43 H 7.355780 2.554364 4.505760 5.762298 5.433482 44 H 4.185648 2.295044 6.138834 3.358725 2.074192 45 H 3.534332 3.822505 6.767260 2.725056 2.042799 46 H 4.195660 4.643419 5.469958 2.619016 5.176611 47 H 3.435512 4.390283 6.570784 3.937690 5.960500 48 H 4.593125 3.474834 4.882231 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436812 6.424553 0.000000 9 N 9.142702 11.224967 7.628817 0.000000 10 C 1.317460 1.358414 5.728648 9.908215 0.000000 11 C 2.200894 1.318890 5.661473 11.305702 2.087221 12 C 2.438190 3.602627 3.365135 10.020832 3.475684 13 C 3.302985 4.416524 2.969018 10.004190 4.296506 14 C 4.613319 5.899417 2.476918 10.046569 5.731517 15 C 5.742060 6.935329 3.180481 10.373897 6.785917 16 C 4.721746 6.437768 1.300355 8.885933 5.991411 17 C 6.056097 8.061180 2.302756 7.749728 7.368526 18 C 5.252264 7.373499 1.381613 6.857546 6.554322 19 C 8.217011 10.357870 6.488715 1.157267 9.068119 20 C 5.625552 7.859891 2.467325 5.383989 6.844054 21 C 6.528460 8.775518 3.729649 4.825812 7.701822 22 C 7.243620 9.488765 4.874542 3.504942 8.308119 23 C 7.164709 9.371572 5.086822 2.591442 8.136707 24 C 6.349303 8.516866 4.253990 3.506254 7.324981 25 C 5.527281 7.722156 2.875682 4.827685 6.637685 26 C 4.031316 4.377954 4.429004 11.343443 4.664805 27 C 4.406043 4.487625 5.191671 11.523259 4.790826 28 C 5.488866 5.064306 6.537642 12.839364 5.638482 29 C 6.178749 5.521617 7.207366 13.921168 6.310866 30 C 5.918397 5.428867 6.683419 13.782414 6.215441 31 C 4.911764 4.875583 5.357620 12.558060 5.440468 32 H 2.098082 2.150770 6.349070 9.607355 1.080977 33 H 3.229779 2.145388 6.157778 12.253271 3.146329 34 H 3.235883 5.018495 1.929501 8.155141 4.373618 35 H 5.091605 6.135387 3.316867 10.938080 6.148664 36 H 6.929952 8.955662 3.345055 7.701092 8.226944 37 H 6.898040 9.097822 4.065628 5.629532 8.095613 38 H 8.071061 10.295228 5.830994 3.486234 9.102871 39 H 6.606499 8.662563 4.894172 3.488738 7.462114 40 H 5.122306 7.213155 2.531140 5.640913 6.211021 41 H 4.199284 4.553893 4.943583 10.726034 4.595097 42 H 7.124703 6.246295 8.280079 14.923852 7.134945 43 H 6.711395 6.097377 7.438470 14.687997 6.981585 44 H 3.264292 3.957654 4.076522 10.949343 4.120785 45 H 2.522148 4.181758 2.755638 9.193619 3.747490 46 H 5.637461 6.960722 3.005681 9.656606 6.664927 47 H 6.639162 7.924165 3.473304 10.550676 7.744962 48 H 6.092318 6.951997 4.187287 11.338666 6.995595 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387874 1.551793 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895755 3.918993 2.562195 1.535135 0.000000 16 C 5.460967 2.976559 2.526617 1.506870 2.481707 17 C 7.237165 4.808359 4.825882 3.916767 4.665663 18 C 6.682251 4.390947 4.276525 3.673136 4.351135 19 C 10.351931 8.950616 8.926302 8.920865 9.277166 20 C 7.385802 5.362760 5.287020 4.937538 5.489076 21 C 8.363995 6.396537 6.524318 6.143587 6.775146 22 C 9.235671 7.470965 7.588838 7.340807 7.892286 23 C 9.235496 7.660082 7.623386 7.539374 7.942131 24 C 8.358913 6.822870 6.598878 6.600133 6.884957 25 C 7.391448 5.631160 5.347263 5.240381 5.574331 26 C 3.311996 2.515356 1.525467 2.537236 2.998609 27 C 3.731035 3.582970 2.536060 3.621110 3.663299 28 C 4.390875 4.718158 3.805955 4.763976 4.653400 29 C 4.696746 5.075494 4.348072 5.118547 5.093795 30 C 4.365330 4.385765 3.844213 4.417135 4.636446 31 C 3.675492 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222131 6.634952 7.636030 33 H 1.080389 2.862037 3.592697 4.875950 5.919934 34 H 4.384465 2.659773 1.930754 2.487758 3.083548 35 H 4.915123 2.739740 2.163999 1.091829 2.153636 36 H 8.160481 5.769456 5.885360 4.952580 5.662278 37 H 8.605946 6.548377 6.812600 6.305921 7.047810 38 H 10.068567 8.329346 8.548130 8.269998 8.869709 39 H 8.607452 7.279394 6.940886 7.076524 7.227932 40 H 6.849136 5.148832 4.635146 4.618616 4.803455 41 H 4.020801 3.828562 2.732591 3.865133 3.816869 42 H 5.526920 6.122380 5.430866 6.168569 6.056903 43 H 5.009401 5.062145 4.689651 5.088550 5.347403 44 H 2.724524 1.089772 2.184637 2.815756 4.227363 45 H 3.298828 1.089333 2.176866 2.736183 4.181809 46 H 6.072193 4.220914 2.782428 2.168840 1.091215 47 H 6.848090 4.711702 3.512103 2.171720 1.091911 48 H 5.883363 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501068 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753869 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763592 10.293903 6.770144 27 C 4.878027 7.244879 6.564947 10.538136 7.382439 28 C 6.127617 8.532007 7.913568 11.874378 8.759856 29 C 6.575958 8.988994 8.555620 12.916946 9.552387 30 C 5.869606 8.217455 7.963348 12.727860 9.094801 31 C 4.530671 6.859864 6.611977 11.483301 7.765743 32 H 6.776091 7.968564 7.066404 8.861405 7.144846 33 H 5.741009 7.650164 7.229978 11.269659 8.082854 34 H 2.448333 4.198267 3.183704 7.098948 3.787535 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742290 2.723914 4.581859 2.158092 38 H 6.859417 5.066815 4.644552 2.672308 3.401577 39 H 6.183862 5.870721 4.631890 2.673248 3.401376 40 H 3.783052 4.021837 2.686338 4.590884 2.147741 41 H 4.900823 7.148287 6.294729 9.783823 6.925959 42 H 7.639239 10.054334 9.631250 13.935240 10.622324 43 H 6.509880 8.772613 8.658957 13.615410 9.865340 44 H 3.390310 5.162768 5.012910 9.863241 6.125614 45 H 2.567130 3.953397 3.546070 8.109820 4.479592 46 H 2.769495 4.793368 4.199236 8.596845 5.102568 47 H 2.685397 4.465281 4.391481 9.444804 5.586431 48 H 3.436861 5.699102 5.407454 10.257622 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034598 9.074344 9.030408 7.929632 6.722197 27 C 8.706904 9.614742 9.372730 8.158680 7.075353 28 C 10.087027 10.996334 10.732074 9.497206 8.436749 29 C 10.841940 11.850214 11.712323 10.532924 9.391959 30 C 10.317992 11.425039 11.449085 10.364586 9.136123 31 C 8.964103 10.093780 10.177025 9.143593 7.884627 32 H 7.911615 8.349577 8.073671 7.316579 6.821313 33 H 9.087909 10.044825 10.102608 9.209402 8.161434 34 H 5.111322 6.001091 5.843994 4.730845 3.544402 35 H 6.797344 8.065861 8.394497 7.543132 6.170684 36 H 2.929075 4.246127 5.260298 5.270803 4.274882 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269347 9.062941 8.689301 7.422392 6.439956 42 H 11.918753 12.916342 12.750169 11.550398 10.430813 43 H 11.041104 12.200245 12.307983 11.270266 10.009331 44 H 7.080210 8.232715 8.543706 7.774600 6.545582 45 H 5.411004 6.505205 6.800864 6.088274 4.905801 46 H 6.455755 7.444898 7.324877 6.171352 4.940072 47 H 6.781057 7.939141 8.094370 7.132299 5.818798 48 H 7.837394 8.942182 8.944714 7.837469 6.554476 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635007 5.624316 6.446040 7.207853 7.217162 33 H 3.157128 3.669688 4.074457 4.071743 3.605421 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092804 36 H 7.308935 8.320416 9.602255 10.029063 9.213593 37 H 8.333489 9.146132 10.511854 11.152731 10.504674 38 H 10.049757 10.635824 12.019115 12.842921 12.371282 39 H 8.154142 8.199420 9.485688 10.614110 10.587047 40 H 5.908114 6.144774 7.484269 8.489294 8.325896 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736718 3.983697 4.915469 4.970127 4.035674 45 H 3.460783 4.488899 5.708139 6.128150 5.421870 46 H 3.319671 3.649496 4.729397 5.435580 5.219405 47 H 4.008631 4.724916 5.635380 5.959183 5.407618 48 H 2.672430 3.194765 3.928538 4.238829 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478647 0.000000 33 H 3.111007 4.160716 0.000000 34 H 4.435242 5.004057 4.964410 0.000000 35 H 2.826505 7.126600 4.787638 3.488937 0.000000 36 H 7.858769 8.777862 8.578489 5.238592 5.210598 37 H 9.129085 8.372520 9.263778 5.639243 6.806678 38 H 11.024698 9.101854 10.880998 7.023347 8.932360 39 H 9.441612 7.364074 9.483571 5.015683 8.082012 40 H 7.132777 6.461902 7.580652 2.761175 5.632134 41 H 3.363317 5.285659 4.228024 3.181217 4.520390 42 H 3.383823 7.987993 4.836133 6.933093 6.051105 43 H 2.132349 8.003813 4.109341 6.554703 4.561181 44 H 2.796545 5.157871 2.684945 3.642913 2.565391 45 H 4.097461 4.597671 3.787439 2.557349 3.027412 46 H 4.243296 7.408115 6.250034 2.659229 3.059987 47 H 4.430734 8.591758 6.841200 3.889454 2.515438 48 H 3.071872 7.889226 5.747735 3.759635 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708832 2.456552 0.000000 39 H 6.282353 4.951177 4.297159 0.000000 40 H 4.743920 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819875 10.106350 7.360462 5.463440 42 H 11.090378 12.235022 13.914209 11.590683 9.507947 43 H 9.719733 11.143859 13.114561 11.545671 9.241613 44 H 6.058451 7.090651 9.037112 8.289176 6.108445 45 H 4.861888 5.513425 7.321448 6.658343 4.598249 46 H 5.801131 6.886458 8.469186 6.398309 4.060813 47 H 5.352432 6.962338 8.867704 7.551726 5.161254 48 H 6.692328 8.111157 9.929695 8.105111 5.719168 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474227 5.969106 4.509650 0.000000 45 H 4.571749 7.185847 6.067296 1.770541 0.000000 46 H 3.490887 6.389659 6.052985 4.763500 4.409062 47 H 4.893820 6.872699 5.986170 4.913119 4.827653 48 H 3.557319 5.134217 4.548549 4.419581 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752917043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000014 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3452. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3089 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3027 2556. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000142 0.000000345 -0.000000014 2 9 0.000000296 0.000000808 0.000000437 3 9 -0.000000034 0.000000578 0.000000061 4 8 -0.000000040 0.000000013 -0.000000015 5 7 0.000000531 -0.000000125 0.000000488 6 7 0.000000189 -0.000000163 0.000000238 7 7 0.000000880 -0.000000196 0.000000540 8 7 -0.000000241 -0.000000043 -0.000000120 9 7 -0.000000555 -0.000001603 -0.000000910 10 6 0.000000564 -0.000000579 0.000000544 11 6 0.000000351 -0.000000221 0.000000641 12 6 0.000000414 0.000000182 0.000000362 13 6 0.000000030 0.000000383 0.000000106 14 6 -0.000000091 0.000000445 0.000000008 15 6 -0.000000305 0.000000612 -0.000000182 16 6 0.000000039 0.000000215 0.000000082 17 6 -0.000000173 0.000000002 -0.000000074 18 6 -0.000000057 -0.000000093 -0.000000495 19 6 -0.000000247 -0.000001540 -0.000000528 20 6 -0.000000243 -0.000000521 -0.000000249 21 6 -0.000000221 -0.000000683 -0.000000364 22 6 -0.000000310 -0.000000936 -0.000000439 23 6 -0.000000454 -0.000001045 -0.000000634 24 6 -0.000000412 -0.000000921 -0.000000711 25 6 -0.000000325 -0.000000622 -0.000000493 26 6 0.000000113 0.000000473 0.000000194 27 6 -0.000000012 0.000000446 0.000000112 28 6 0.000000036 0.000000636 0.000000212 29 6 0.000000151 0.000000901 0.000000310 30 6 0.000000230 0.000000958 0.000000431 31 6 0.000000214 0.000000762 0.000000419 32 1 0.000000587 -0.000000685 0.000000431 33 1 0.000000606 0.000000264 0.000000579 34 1 -0.000000074 -0.000000088 -0.000000104 35 1 0.000000013 0.000000654 0.000000165 36 1 -0.000000135 -0.000000079 -0.000000137 37 1 -0.000000099 -0.000000581 -0.000000239 38 1 -0.000000217 -0.000001113 -0.000000442 39 1 -0.000000472 -0.000001039 -0.000000686 40 1 -0.000000386 -0.000000495 -0.000000451 41 1 -0.000000073 0.000000250 -0.000000030 42 1 0.000000164 0.000001054 0.000000383 43 1 0.000000313 0.000001163 0.000000554 44 1 0.000000417 0.000000297 0.000000468 45 1 0.000000283 -0.000000020 0.000000243 46 1 -0.000000409 0.000000440 -0.000000313 47 1 -0.000000402 0.000000727 -0.000000249 48 1 -0.000000289 0.000000779 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001603 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000059 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 36 113 DE= -5.91D-12 DEPred=-1.70D-11 R= 3.47D-01 Trust test= 3.47D-01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00149 0.00239 0.00287 0.00391 0.00516 Eigenvalues --- 0.00833 0.00982 0.01221 0.01471 0.01653 Eigenvalues --- 0.01815 0.01904 0.02024 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02240 0.02261 0.02264 0.02272 Eigenvalues --- 0.02288 0.02297 0.02310 0.02342 0.02454 Eigenvalues --- 0.02535 0.02552 0.02869 0.03314 0.04410 Eigenvalues --- 0.04773 0.04825 0.05164 0.05406 0.05534 Eigenvalues --- 0.05612 0.05933 0.06720 0.06994 0.07119 Eigenvalues --- 0.07239 0.08410 0.08581 0.09629 0.12569 Eigenvalues --- 0.14956 0.15371 0.15665 0.15899 0.15941 Eigenvalues --- 0.15974 0.15997 0.15999 0.16004 0.16013 Eigenvalues --- 0.16029 0.16042 0.16248 0.17201 0.17542 Eigenvalues --- 0.18943 0.19315 0.20549 0.21499 0.22029 Eigenvalues --- 0.22286 0.22573 0.23048 0.23268 0.23417 Eigenvalues --- 0.23816 0.24124 0.24538 0.24784 0.24959 Eigenvalues --- 0.24998 0.25178 0.25732 0.25954 0.26752 Eigenvalues --- 0.27519 0.29133 0.29605 0.30352 0.30755 Eigenvalues --- 0.32899 0.33717 0.34151 0.34543 0.34687 Eigenvalues --- 0.34725 0.34926 0.35019 0.35193 0.35501 Eigenvalues --- 0.35536 0.35566 0.35597 0.35608 0.35663 Eigenvalues --- 0.35809 0.36064 0.36079 0.36358 0.36463 Eigenvalues --- 0.38570 0.40329 0.40402 0.42310 0.42708 Eigenvalues --- 0.43300 0.43639 0.45564 0.46053 0.46130 Eigenvalues --- 0.46819 0.47247 0.47456 0.47684 0.47819 Eigenvalues --- 0.48421 0.48915 0.49919 0.51087 0.52149 Eigenvalues --- 0.52432 0.53018 0.54009 0.55488 0.59861 Eigenvalues --- 0.63460 0.67240 1.30449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.79642771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43866 0.56134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 -0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 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3.14084 D97 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 -0.00000 0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 -0.00000 0.00000 -0.00000 3.13812 D100 0.00407 0.00000 -0.00000 0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 -0.00000 0.00000 -3.12619 D102 0.01443 0.00000 0.00000 -0.00000 0.00000 0.01443 D103 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 -0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 -0.00000 0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D110 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00006 D111 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D114 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.469161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977009 7.926769 6.671599 2 9 0 -1.995477 10.816287 2.821809 3 9 0 2.361791 9.384844 -0.060041 4 8 0 1.085296 8.420449 4.463558 5 7 0 1.126574 11.194115 5.091350 6 7 0 2.136218 10.915700 5.946941 7 7 0 2.712317 12.610420 4.572627 8 7 0 -0.491013 7.381823 6.489709 9 7 0 3.766941 4.254408 11.993158 10 6 0 3.059173 11.788203 5.596804 11 6 0 1.491636 12.203728 4.282780 12 6 0 -0.102526 10.427943 5.113344 13 6 0 -0.055460 9.191605 4.176692 14 6 0 -1.349968 8.337168 4.372014 15 6 0 -1.364795 7.114927 3.443281 16 6 0 -1.476352 7.878742 5.801884 17 6 0 -2.193028 7.230523 8.033386 18 6 0 -0.873611 7.014398 7.765433 19 6 0 2.984411 4.723152 11.280984 20 6 0 0.121741 6.432066 8.682923 21 6 0 -0.114300 6.373282 10.060593 22 6 0 0.817892 5.811703 10.914937 23 6 0 2.013773 5.303424 10.398937 24 6 0 2.264812 5.364297 9.025739 25 6 0 1.323498 5.925047 8.179355 26 6 0 0.066495 9.650690 2.727066 27 6 0 1.175794 9.299312 1.962192 28 6 0 1.278327 9.739985 0.654536 29 6 0 0.313164 10.529154 0.055915 30 6 0 -0.798746 10.887118 0.807608 31 6 0 -0.898475 10.445633 2.113509 32 1 0 4.014084 11.838666 6.100897 33 1 0 0.844489 12.606657 3.517215 34 1 0 0.922078 7.982248 5.321109 35 1 0 -2.207826 8.970841 4.138287 36 1 0 -2.743217 7.005212 8.934118 37 1 0 -1.027517 6.784382 10.475251 38 1 0 0.628440 5.772134 11.981176 39 1 0 3.192590 4.970506 8.627358 40 1 0 1.512924 5.967225 7.114064 41 1 0 1.952792 8.684031 2.394461 42 1 0 0.432517 10.852795 -0.970796 43 1 0 -1.588975 11.502867 0.395261 44 1 0 -0.928855 11.082247 4.836457 45 1 0 -0.243766 10.104478 6.143911 46 1 0 -0.480482 6.499503 3.616469 47 1 0 -2.253824 6.508275 3.627324 48 1 0 -1.373905 7.424026 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912597 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649891 4.233975 4.798171 0.000000 5 N 5.478333 3.878244 5.597862 2.844125 0.000000 6 N 5.966903 5.181432 6.203083 3.087254 1.352380 7 N 7.662291 5.333629 5.655867 4.496104 2.188510 8 N 2.551514 5.245231 7.419556 2.769257 4.370991 9 N 9.342702 12.664018 13.174803 9.013434 10.137357 10 C 7.245782 5.847624 6.185659 4.064751 2.084073 11 C 6.630809 4.027330 5.250083 3.809330 1.344015 12 C 4.116635 2.997534 5.824502 2.421399 1.448513 13 C 4.044728 2.870360 4.881634 1.406520 2.498769 14 C 2.846715 2.994303 5.875193 2.438406 3.848746 15 C 3.698697 3.805792 5.595823 2.957753 5.055970 16 C 1.735131 4.216576 7.166719 2.940511 4.274550 17 C 1.718676 6.329081 9.533679 4.990691 5.948562 18 C 2.540310 6.336589 8.793457 4.088603 5.349906 19 C 8.188291 11.553493 12.277535 7.984606 9.145298 20 C 3.985199 7.619492 9.496112 4.762893 6.048652 21 C 4.700394 8.699374 10.845633 6.079204 7.033745 22 C 6.072947 9.922683 11.644789 6.964004 7.935982 23 C 6.758912 10.192085 11.232512 6.768060 7.978586 24 C 6.291655 9.293170 9.936076 5.616477 7.124730 25 C 4.977407 7.977664 8.996438 4.482289 6.110452 26 C 5.272018 2.370511 3.620362 2.359419 3.015919 27 C 6.427143 3.618994 2.345918 2.652814 3.658461 28 C 7.589512 4.071031 1.345600 4.035727 4.671493 29 C 7.833577 3.614200 2.349418 4.946731 5.143872 30 C 6.920614 2.343969 3.605362 4.795836 4.706544 31 C 5.607242 1.357382 4.059424 3.682316 3.678123 32 H 8.031440 6.921886 6.834360 4.789873 3.126075 33 H 6.815816 3.428472 5.047677 4.298592 2.133718 34 H 4.126715 4.773929 5.744286 0.976757 3.226560 35 H 2.845944 2.276813 6.219225 3.354607 4.119406 36 H 2.454163 7.241804 10.612194 6.053620 6.876704 37 H 4.424176 8.704504 11.368474 6.578841 7.285070 38 H 6.770031 10.780650 12.690433 7.983537 8.781555 39 H 7.115366 9.736200 9.779954 5.803449 7.450172 40 H 4.918850 7.365170 7.991775 3.636805 5.617919 41 H 6.570411 4.507546 2.585150 2.259024 3.775761 42 H 8.865252 4.503370 2.589682 5.989544 6.111287 43 H 7.355783 2.554364 4.505760 5.762298 5.433488 44 H 4.185657 2.295043 6.138829 3.358725 2.074193 45 H 3.534330 3.822502 6.767261 2.725059 2.042798 46 H 4.195659 4.643416 5.469957 2.619018 5.176609 47 H 3.435511 4.390281 6.570784 3.937692 5.960500 48 H 4.593125 3.474830 4.882232 3.363349 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436804 6.424543 0.000000 9 N 9.142692 11.224948 7.628817 0.000000 10 C 1.317460 1.358414 5.728637 9.908196 0.000000 11 C 2.200894 1.318890 5.661466 11.305690 2.087221 12 C 2.438189 3.602627 3.365137 10.020836 3.475684 13 C 3.302989 4.416520 2.969018 10.004189 4.296507 14 C 4.613319 5.899414 2.476917 10.046568 5.731516 15 C 5.742063 6.935324 3.180481 10.373895 6.785917 16 C 4.721739 6.437764 1.300355 8.885932 5.991405 17 C 6.056085 8.061176 2.302755 7.749728 7.368514 18 C 5.252252 7.373490 1.381613 6.857546 6.554308 19 C 8.217000 10.357851 6.488715 1.157267 9.068099 20 C 5.625540 7.859878 2.467325 5.383989 6.844037 21 C 6.528440 8.775501 3.729649 4.825813 7.701799 22 C 7.243601 9.488746 4.874541 3.504942 8.308094 23 C 7.164698 9.371555 5.086822 2.591443 8.136688 24 C 6.349300 8.516852 4.253990 3.506254 7.324969 25 C 5.527278 7.722145 2.875683 4.827685 6.637675 26 C 4.031327 4.377953 4.429002 11.343440 4.664813 27 C 4.406058 4.487618 5.191669 11.523254 4.790835 28 C 5.488883 5.064303 6.537640 12.839358 5.638495 29 C 6.178765 5.521621 7.207365 13.921163 6.310882 30 C 5.918410 5.428877 6.683418 13.782412 6.215456 31 C 4.911774 4.875591 5.357619 12.558059 5.440479 32 H 2.098082 2.150770 6.349057 9.607330 1.080977 33 H 3.229779 2.145388 6.157774 12.253261 3.146329 34 H 3.235883 5.018481 1.929498 8.155138 4.373611 35 H 5.091604 6.135389 3.316867 10.938079 6.148665 36 H 6.929938 8.955658 3.345055 7.701091 8.226931 37 H 6.898015 9.097805 4.065626 5.629532 8.095585 38 H 8.071038 10.295207 5.830993 3.486234 9.102843 39 H 6.606503 8.662551 4.894173 3.488737 7.462107 40 H 5.122312 7.213147 2.531141 5.640912 6.211018 41 H 4.199298 4.553880 4.943580 10.726028 4.595102 42 H 7.124720 6.246301 8.280078 14.923846 7.134962 43 H 6.711407 6.097391 7.438469 14.687996 6.981601 44 H 3.264290 3.957658 4.076529 10.949350 4.120785 45 H 2.522143 4.181758 2.755641 9.193628 3.747487 46 H 5.637466 6.960712 3.005680 9.656603 6.664925 47 H 6.639163 7.924161 3.473304 10.550673 7.744961 48 H 6.092325 6.951994 4.187287 11.338664 6.995598 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387867 1.551793 0.000000 14 C 4.799267 2.544999 1.563319 0.000000 15 C 5.895749 3.918994 2.562195 1.535135 0.000000 16 C 5.460965 2.976560 2.526617 1.506870 2.481707 17 C 7.237166 4.808362 4.825881 3.916767 4.665662 18 C 6.682246 4.390949 4.276525 3.673136 4.351134 19 C 10.351920 8.950620 8.926301 8.920864 9.277164 20 C 7.385795 5.362763 5.287019 4.937538 5.489075 21 C 8.363986 6.396537 6.524316 6.143586 6.775146 22 C 9.235661 7.470965 7.588836 7.340806 7.892285 23 C 9.235486 7.660085 7.623385 7.539374 7.942129 24 C 8.358905 6.822876 6.598879 6.600133 6.884955 25 C 7.391441 5.631167 5.347264 5.240381 5.574328 26 C 3.311990 2.515356 1.525467 2.537236 2.998609 27 C 3.731021 3.582969 2.536060 3.621110 3.663299 28 C 4.390864 4.718157 3.805955 4.763977 4.653399 29 C 4.696742 5.075494 4.348072 5.118547 5.093794 30 C 4.365333 4.385765 3.844212 4.417135 4.636444 31 C 3.675495 3.103685 2.557339 3.122549 3.616538 32 H 3.130745 4.462273 5.222134 6.634951 7.636032 33 H 1.080389 2.862038 3.592686 4.875947 5.919924 34 H 4.384452 2.659774 1.930755 2.487758 3.083549 35 H 4.915126 2.739740 2.164000 1.091829 2.153636 36 H 8.160484 5.769459 5.885360 4.952580 5.662277 37 H 8.605937 6.548373 6.812596 6.305920 7.047810 38 H 10.068556 8.329345 8.548127 8.269997 8.869709 39 H 8.607444 7.279402 6.940888 7.076524 7.227929 40 H 6.849131 5.148841 4.635149 4.618617 4.803451 41 H 4.020781 3.828562 2.732591 3.865133 3.816870 42 H 5.526917 6.122379 5.430866 6.168569 6.056902 43 H 5.009409 5.062144 4.689651 5.088550 5.347401 44 H 2.724529 1.089772 2.184637 2.815760 4.227365 45 H 3.298830 1.089333 2.176866 2.736181 4.181809 46 H 6.072183 4.220915 2.782429 2.168840 1.091215 47 H 6.848086 4.711702 3.512104 2.171720 1.091911 48 H 5.883357 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027464 2.501069 3.716758 1.398980 22 C 5.973233 4.402502 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933548 3.763098 2.452553 2.418762 25 C 4.160343 3.753868 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763591 10.293900 6.770143 27 C 4.878026 7.244878 6.564945 10.538131 7.382436 28 C 6.127616 8.532007 7.913566 11.874373 8.759853 29 C 6.575958 8.988994 8.555619 12.916942 9.552385 30 C 5.869606 8.217457 7.963347 12.727858 9.094800 31 C 4.530671 6.859865 6.611976 11.483300 7.765743 32 H 6.776083 7.968547 7.066386 8.861380 7.144825 33 H 5.741010 7.650172 7.229978 11.269651 8.082851 34 H 2.448331 4.198264 3.183701 7.098946 3.787532 35 H 2.120210 4.266231 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204843 6.597067 2.932504 37 H 4.820730 2.742292 2.723915 4.581859 2.158092 38 H 6.859416 5.066816 4.644553 2.672308 3.401577 39 H 6.183863 5.870720 4.631890 2.673248 3.401376 40 H 3.783053 4.021835 2.686337 4.590884 2.147741 41 H 4.900822 7.148285 6.294725 9.783817 6.925955 42 H 7.639239 10.054334 9.631249 13.935235 10.622322 43 H 6.509881 8.772615 8.658957 13.615409 9.865339 44 H 3.390317 5.162778 5.012918 9.863248 6.125622 45 H 2.567129 3.953399 3.546073 8.109828 4.479597 46 H 2.769494 4.793366 4.199235 8.596843 5.102566 47 H 2.685397 4.465280 4.391480 9.444801 5.586430 48 H 3.436861 5.699102 5.407453 10.257619 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034595 9.074341 9.030405 7.929631 6.722197 27 C 8.706899 9.614737 9.372726 8.158677 7.075351 28 C 10.087022 10.996328 10.732069 9.497202 8.436747 29 C 10.841936 11.850210 11.712320 10.532921 9.391957 30 C 10.317990 11.425037 11.449083 10.364585 9.136122 31 C 8.964101 10.093778 10.177024 9.143593 7.884627 32 H 7.911584 8.349546 8.073647 7.316564 6.821300 33 H 9.087906 10.044820 10.102600 9.209394 8.161428 34 H 5.111317 6.001086 5.843991 4.730844 3.544402 35 H 6.797343 8.065861 8.394497 7.543132 6.170684 36 H 2.929076 4.246128 5.260297 5.270802 4.274880 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269341 9.062934 8.689295 7.422388 6.439953 42 H 11.918749 12.916337 12.750165 11.550395 10.430810 43 H 11.041103 12.200244 12.307982 11.270265 10.009331 44 H 7.080215 8.232721 8.543714 7.774610 6.545592 45 H 5.411006 6.505208 6.800871 6.088286 4.905813 46 H 6.455754 7.444897 7.324875 6.171349 4.940069 47 H 6.781057 7.939141 8.094368 7.132296 5.818795 48 H 7.837393 8.942181 8.944712 7.837466 6.554473 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635018 5.624330 6.446059 7.207874 7.217180 33 H 3.157111 3.669658 4.074427 4.071723 3.605413 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761572 4.036356 4.988123 5.044749 4.092805 36 H 7.308936 8.320415 9.602254 10.029064 9.213595 37 H 8.333485 9.146127 10.511848 11.152727 10.504671 38 H 10.049753 10.635818 12.019109 12.842916 12.371279 39 H 8.154142 8.199418 9.485685 10.614108 10.587046 40 H 5.908116 6.144774 7.484267 8.489293 8.325897 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736716 3.983693 4.915464 4.970122 4.035670 45 H 3.460783 4.488900 5.708140 6.128150 5.421869 46 H 3.319669 3.649495 4.729395 5.435578 5.219402 47 H 4.008631 4.724916 5.635380 5.959183 5.407617 48 H 2.672430 3.194766 3.928538 4.238828 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478661 0.000000 33 H 3.111003 4.160716 0.000000 34 H 4.435242 5.004051 4.964394 0.000000 35 H 2.826506 7.126600 4.787642 3.488937 0.000000 36 H 7.858771 8.777844 8.578500 5.238590 5.210598 37 H 9.129082 8.372485 9.263777 5.639236 6.806677 38 H 11.024695 9.101817 10.880994 7.023341 8.932359 39 H 9.441613 7.364066 9.483561 5.015685 8.082013 40 H 7.132779 6.461898 7.580646 2.761178 5.632135 41 H 3.363317 5.285671 4.227991 3.181217 4.520391 42 H 3.383823 7.988016 4.836113 6.933093 6.051107 43 H 2.132349 8.003832 4.109342 6.554703 4.561182 44 H 2.796542 5.157871 2.684953 3.642916 2.565394 45 H 4.097459 4.597668 3.787444 2.557353 3.027407 46 H 4.243294 7.408115 6.250018 2.659231 3.059987 47 H 4.430733 8.591758 6.841194 3.889455 2.515438 48 H 3.071870 7.889232 5.747723 3.759637 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316783 0.000000 38 H 4.708834 2.456552 0.000000 39 H 6.282351 4.951177 4.297159 0.000000 40 H 4.743918 4.291756 4.950672 2.470786 0.000000 41 H 8.224235 8.819868 10.106342 7.360459 5.463439 42 H 11.090379 12.235018 13.914204 11.590680 9.507946 43 H 9.719736 11.143857 13.114559 11.545671 9.241614 44 H 6.058461 7.090655 9.037117 8.289187 6.108456 45 H 4.861889 5.513422 7.321449 6.658357 4.598264 46 H 5.801130 6.886458 8.469186 6.398305 4.060808 47 H 5.352431 6.962340 8.867705 7.551721 5.161248 48 H 6.692327 8.111157 9.929694 8.105107 5.719164 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474224 5.969101 4.509646 0.000000 45 H 4.571752 7.185846 6.067294 1.770541 0.000000 46 H 3.490886 6.389657 6.052982 4.763502 4.409064 47 H 4.893821 6.872698 5.986168 4.913122 4.827652 48 H 3.557321 5.134216 4.548547 4.419581 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724438 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4755616386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2440 2192. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 0.000000354 0.000000041 2 9 0.000000291 0.000000835 0.000000462 3 9 -0.000000058 0.000000579 0.000000083 4 8 -0.000000055 0.000000041 -0.000000064 5 7 0.000000455 0.000000017 0.000000353 6 7 0.000000558 -0.000000559 0.000000417 7 7 0.000000450 -0.000000290 0.000000623 8 7 -0.000000141 -0.000000060 -0.000000214 9 7 -0.000000482 -0.000001659 -0.000000812 10 6 0.000000527 -0.000000438 0.000000378 11 6 0.000000644 0.000000170 0.000000534 12 6 0.000000261 0.000000109 0.000000316 13 6 0.000000046 0.000000165 0.000000140 14 6 -0.000000049 0.000000475 0.000000022 15 6 -0.000000311 0.000000625 -0.000000179 16 6 -0.000000111 0.000000269 -0.000000119 17 6 -0.000000118 -0.000000020 -0.000000130 18 6 -0.000000223 -0.000000188 -0.000000056 19 6 -0.000000451 -0.000001395 -0.000000740 20 6 -0.000000237 -0.000000496 -0.000000354 21 6 -0.000000210 -0.000000702 -0.000000366 22 6 -0.000000293 -0.000000993 -0.000000473 23 6 -0.000000324 -0.000001119 -0.000000599 24 6 -0.000000385 -0.000000904 -0.000000563 25 6 -0.000000365 -0.000000581 -0.000000447 26 6 0.000000098 0.000000511 0.000000193 27 6 0.000000038 0.000000420 0.000000092 28 6 0.000000051 0.000000644 0.000000131 29 6 0.000000150 0.000000901 0.000000350 30 6 0.000000231 0.000000961 0.000000443 31 6 0.000000169 0.000000795 0.000000311 32 1 0.000000572 -0.000000745 0.000000427 33 1 0.000000626 0.000000232 0.000000730 34 1 -0.000000108 -0.000000062 -0.000000114 35 1 0.000000051 0.000000652 0.000000163 36 1 -0.000000136 -0.000000058 -0.000000158 37 1 -0.000000114 -0.000000623 -0.000000243 38 1 -0.000000237 -0.000001141 -0.000000462 39 1 -0.000000485 -0.000000990 -0.000000683 40 1 -0.000000356 -0.000000464 -0.000000478 41 1 -0.000000078 0.000000234 -0.000000023 42 1 0.000000172 0.000001050 0.000000383 43 1 0.000000331 0.000001156 0.000000567 44 1 0.000000395 0.000000328 0.000000467 45 1 0.000000288 -0.000000022 0.000000323 46 1 -0.000000387 0.000000442 -0.000000301 47 1 -0.000000395 0.000000743 -0.000000240 48 1 -0.000000286 0.000000799 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000491 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 0.000000046 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 36 114 DE= 3.77D-11 DEPred=-1.47D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00172 0.00285 0.00364 0.00393 0.00513 Eigenvalues --- 0.00837 0.00986 0.01218 0.01472 0.01652 Eigenvalues --- 0.01815 0.01905 0.02029 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02241 0.02262 0.02265 0.02272 Eigenvalues --- 0.02289 0.02297 0.02310 0.02341 0.02456 Eigenvalues --- 0.02534 0.02559 0.02872 0.03314 0.04405 Eigenvalues --- 0.04796 0.04817 0.05164 0.05401 0.05534 Eigenvalues --- 0.05612 0.05936 0.06722 0.07006 0.07241 Eigenvalues --- 0.07502 0.08417 0.08592 0.09627 0.12596 Eigenvalues --- 0.14949 0.15301 0.15685 0.15901 0.15942 Eigenvalues --- 0.15975 0.15997 0.15999 0.16004 0.16014 Eigenvalues --- 0.16028 0.16032 0.16255 0.17211 0.17530 Eigenvalues --- 0.18996 0.19329 0.20694 0.21545 0.22029 Eigenvalues --- 0.22232 0.22613 0.23056 0.23258 0.23341 Eigenvalues --- 0.23815 0.24123 0.24555 0.24796 0.24959 Eigenvalues --- 0.24998 0.25179 0.25734 0.25961 0.26746 Eigenvalues --- 0.27362 0.29124 0.29606 0.30354 0.30641 Eigenvalues --- 0.32911 0.33702 0.34133 0.34524 0.34683 Eigenvalues --- 0.34724 0.34924 0.35007 0.35190 0.35495 Eigenvalues --- 0.35536 0.35565 0.35597 0.35607 0.35658 Eigenvalues --- 0.35813 0.36061 0.36078 0.36362 0.36464 Eigenvalues --- 0.38511 0.40353 0.40419 0.42232 0.42692 Eigenvalues --- 0.43306 0.43624 0.45514 0.46025 0.46146 Eigenvalues --- 0.46814 0.47228 0.47466 0.47650 0.47823 Eigenvalues --- 0.48442 0.48957 0.49903 0.51057 0.52095 Eigenvalues --- 0.52432 0.53020 0.54015 0.55529 0.59861 Eigenvalues --- 0.63570 0.67213 1.30428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.27351367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71714790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85609 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 0.00000 0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 -0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 -0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 -0.00000 0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14236 -0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11359 0.00000 0.00000 0.00000 0.00000 3.11359 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25994 -0.00000 0.00000 -0.00001 -0.00001 1.25993 D6 -0.84857 0.00000 0.00000 -0.00001 -0.00001 -0.84858 D7 -2.94677 0.00000 0.00000 -0.00001 -0.00001 -2.94678 D8 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 0.00000 0.00001 0.00001 3.11698 D10 -0.00204 -0.00000 0.00000 0.00000 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3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.069504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977005 7.926775 6.671599 2 9 0 -1.995464 10.816295 2.821822 3 9 0 2.361788 9.384841 -0.060047 4 8 0 1.085301 8.420432 4.463551 5 7 0 1.126582 11.194113 5.091339 6 7 0 2.136260 10.915683 5.946884 7 7 0 2.712284 12.610462 4.572611 8 7 0 -0.491013 7.381815 6.489710 9 7 0 3.766927 4.254406 11.993175 10 6 0 3.059189 11.788213 5.596745 11 6 0 1.491599 12.203763 4.282792 12 6 0 -0.102510 10.427928 5.113351 13 6 0 -0.055451 9.191596 4.176692 14 6 0 -1.349962 8.337164 4.372014 15 6 0 -1.364795 7.114923 3.443280 16 6 0 -1.476349 7.878738 5.801884 17 6 0 -2.193028 7.230528 8.033387 18 6 0 -0.873613 7.014395 7.765435 19 6 0 2.984399 4.723150 11.280998 20 6 0 0.121736 6.432062 8.682928 21 6 0 -0.114314 6.373266 10.060596 22 6 0 0.817875 5.811687 10.914943 23 6 0 2.013764 5.303421 10.398948 24 6 0 2.264812 5.364306 9.025752 25 6 0 1.323501 5.925055 8.179365 26 6 0 0.066502 9.650687 2.727067 27 6 0 1.175797 9.299307 1.962189 28 6 0 1.278328 9.739985 0.654534 29 6 0 0.313166 10.529160 0.055919 30 6 0 -0.798739 10.887127 0.807617 31 6 0 -0.898467 10.445637 2.113517 32 1 0 4.014118 11.838671 6.100805 33 1 0 0.844418 12.606710 3.517266 34 1 0 0.922085 7.982232 5.321103 35 1 0 -2.207818 8.970839 4.138287 36 1 0 -2.743220 7.005223 8.934120 37 1 0 -1.027537 6.784355 10.475251 38 1 0 0.628415 5.772109 11.981180 39 1 0 3.192596 4.970525 8.627375 40 1 0 1.512935 5.967242 7.114076 41 1 0 1.952793 8.684020 2.394453 42 1 0 0.432518 10.852805 -0.970790 43 1 0 -1.588967 11.502881 0.395275 44 1 0 -0.928849 11.082228 4.836481 45 1 0 -0.243731 10.104457 6.143918 46 1 0 -0.480485 6.499495 3.616468 47 1 0 -2.253826 6.508275 3.627321 48 1 0 -1.373902 7.424023 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912589 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478334 3.878224 5.597855 2.844140 0.000000 6 N 5.966931 5.181412 6.203028 3.087243 1.352380 7 N 7.662290 5.333590 5.655882 4.496145 2.188510 8 N 2.551514 5.245229 7.419562 2.769262 4.371003 9 N 9.342702 12.664014 13.174822 9.013441 10.137372 10 C 7.245802 5.847593 6.185617 4.064765 2.084073 11 C 6.630795 4.027296 5.250124 3.809376 1.344015 12 C 4.116629 2.997534 5.824503 2.421400 1.448513 13 C 4.044726 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994304 5.875192 2.438405 3.848748 15 C 3.698699 3.805799 5.595823 2.957748 5.055972 16 C 1.735132 4.216573 7.166720 2.940513 4.274557 17 C 1.718676 6.329073 9.533682 4.990696 5.948569 18 C 2.540310 6.336584 8.793464 4.088609 5.349917 19 C 8.188291 11.553489 12.277553 7.984613 9.145312 20 C 3.985199 7.619488 9.496123 4.762900 6.048666 21 C 4.700392 8.699372 10.845648 6.079216 7.033769 22 C 6.072946 9.922680 11.644806 6.964016 7.936005 23 C 6.758912 10.192081 11.232528 6.768067 7.978600 24 C 6.291656 9.293164 9.936089 5.616479 7.124734 25 C 4.977408 7.977657 8.996448 4.482289 6.110455 26 C 5.272015 2.370511 3.620362 2.359419 3.015910 27 C 6.427142 3.618994 2.345918 2.652814 3.658455 28 C 7.589510 4.071031 1.345600 4.035726 4.671483 29 C 7.833573 3.614200 2.349418 4.946731 5.143857 30 C 6.920608 2.343969 3.605362 4.795836 4.706525 31 C 5.607236 1.357382 4.059424 3.682316 3.678106 32 H 8.031472 6.921854 6.834294 4.789878 3.126075 33 H 6.815782 3.428434 5.047774 4.298652 2.133718 34 H 4.126720 4.773929 5.744287 0.976756 3.226576 35 H 2.845942 2.276814 6.219221 3.354606 4.119403 36 H 2.454162 7.241794 10.612197 6.053625 6.876709 37 H 4.424174 8.704504 11.368489 6.578857 7.285101 38 H 6.770029 10.780648 12.690451 7.983552 8.781583 39 H 7.115368 9.736192 9.779966 5.803445 7.450169 40 H 4.918853 7.365162 7.991782 3.636797 5.617911 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865247 4.503370 2.589682 5.989543 6.111271 43 H 7.355775 2.554364 4.505760 5.762298 5.433467 44 H 4.185628 2.295046 6.138844 3.358725 2.074191 45 H 3.534337 3.822513 6.767256 2.725051 2.042800 46 H 4.195661 4.643424 5.469963 2.619014 5.176616 47 H 3.435514 4.390286 6.570784 3.937689 5.960502 48 H 4.593126 3.474840 4.882230 3.363341 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436829 6.424572 0.000000 9 N 9.142720 11.225004 7.628818 0.000000 10 C 1.317460 1.358414 5.728670 9.908252 0.000000 11 C 2.200894 1.318890 5.661485 11.305724 2.087221 12 C 2.438190 3.602626 3.365131 10.020823 3.475684 13 C 3.302977 4.416532 2.969019 10.004190 4.296505 14 C 4.613321 5.899421 2.476918 10.046570 5.731520 15 C 5.742055 6.935338 3.180482 10.373902 6.785918 16 C 4.721759 6.437777 1.300355 8.885933 5.991425 17 C 6.056122 8.061189 2.302756 7.749728 7.368549 18 C 5.252287 7.373517 1.381613 6.857546 6.554349 19 C 8.217030 10.357905 6.488715 1.157267 9.068155 20 C 5.625576 7.859916 2.467325 5.383989 6.844086 21 C 6.528497 8.775549 3.729651 4.825812 7.701866 22 C 7.243654 9.488799 4.874543 3.504942 8.308163 23 C 7.164731 9.371605 5.086823 2.591443 8.136743 24 C 6.349311 8.516894 4.253990 3.506255 7.325006 25 C 5.527289 7.722180 2.875681 4.827685 6.637707 26 C 4.031294 4.377952 4.429005 11.343445 4.664787 27 C 4.406014 4.487633 5.191674 11.523266 4.790806 28 C 5.488832 5.064306 6.537645 12.839372 5.638453 29 C 6.178716 5.521602 7.207368 13.921174 6.310833 30 C 5.918370 5.428844 6.683419 13.782416 6.215410 31 C 4.911742 4.875565 5.357620 12.558060 5.440444 32 H 2.098082 2.150770 6.349096 9.607403 1.080977 33 H 3.229779 2.145388 6.157786 12.253288 3.146329 34 H 3.235886 5.018522 1.929505 8.155144 4.373635 35 H 5.091607 6.135381 3.316867 10.938080 6.148663 36 H 6.929979 8.955668 3.345055 7.701093 8.226968 37 H 6.898086 9.097854 4.065630 5.629532 8.095662 38 H 8.071102 10.295265 5.830996 3.486233 9.102921 39 H 6.606496 8.662589 4.894171 3.488738 7.462130 40 H 5.122299 7.213173 2.531137 5.640913 6.211030 41 H 4.199255 4.553915 4.943587 10.726044 4.595084 42 H 7.124669 6.246278 8.280081 14.923858 7.134908 43 H 6.711370 6.097346 7.438470 14.687998 6.981551 44 H 3.264296 3.957648 4.076508 10.949326 4.120785 45 H 2.522156 4.181757 2.755630 9.193600 3.747494 46 H 5.637456 6.960740 3.005682 9.656612 6.664932 47 H 6.639162 7.924172 3.473306 10.550683 7.744966 48 H 6.092306 6.952001 4.187288 11.338670 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387886 1.551793 0.000000 14 C 4.799273 2.544999 1.563318 0.000000 15 C 5.895766 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976556 2.526617 1.506870 2.481708 17 C 7.237162 4.808353 4.825881 3.916767 4.665665 18 C 6.682258 4.390941 4.276525 3.673137 4.351137 19 C 10.351951 8.950607 8.926301 8.920866 9.277171 20 C 7.385814 5.362753 5.287020 4.937539 5.489079 21 C 8.364010 6.396535 6.524321 6.143589 6.775148 22 C 9.235689 7.470961 7.588841 7.340808 7.892289 23 C 9.235514 7.660073 7.623386 7.539375 7.942135 24 C 8.358929 6.822857 6.598875 6.600134 6.884963 25 C 7.391461 5.631147 5.347260 5.240381 5.574336 26 C 3.312005 2.515356 1.525467 2.537236 2.998611 27 C 3.731058 3.582970 2.536059 3.621110 3.663300 28 C 4.390893 4.718159 3.805955 4.763976 4.653401 29 C 4.696749 5.075495 4.348072 5.118547 5.093798 30 C 4.365321 4.385766 3.844213 4.417135 4.636449 31 C 3.675483 3.103686 2.557340 3.122550 3.616543 32 H 3.130745 4.462273 5.222127 6.634955 7.636029 33 H 1.080389 2.862036 3.592717 4.875954 5.919951 34 H 4.384490 2.659771 1.930754 2.487759 3.083547 35 H 4.915116 2.739741 2.163999 1.091829 2.153636 36 H 8.160475 5.769448 5.885358 4.952579 5.662280 37 H 8.605961 6.548379 6.812606 6.305924 7.047811 38 H 10.068586 8.329344 8.548134 8.269999 8.869711 39 H 8.607469 7.279378 6.940881 7.076524 7.227939 40 H 6.849147 5.148814 4.635139 4.618616 4.803462 41 H 4.020835 3.828562 2.732591 3.865132 3.816869 42 H 5.526923 6.122381 5.430866 6.168569 6.056905 43 H 5.009383 5.062146 4.689651 5.088550 5.347407 44 H 2.724515 1.089772 2.184636 2.815749 4.227359 45 H 3.298825 1.089333 2.176866 2.736187 4.181811 46 H 6.072213 4.220914 2.782429 2.168840 1.091215 47 H 6.848097 4.711701 3.512103 2.171720 1.091911 48 H 5.883371 4.244957 2.833853 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501068 3.716758 1.398980 22 C 5.973234 4.402500 3.771874 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160343 3.753871 2.487028 3.717968 1.398167 26 C 3.869715 6.254573 5.763593 10.293905 6.770146 27 C 4.878027 7.244880 6.564950 10.538143 7.382443 28 C 6.127617 8.532008 7.913571 11.874386 8.759861 29 C 6.575957 8.988993 8.555621 12.916951 9.552389 30 C 5.869605 8.217452 7.963347 12.727861 9.094801 31 C 4.530670 6.859860 6.611975 11.483301 7.765742 32 H 6.776109 7.968596 7.066438 8.861453 7.144888 33 H 5.741007 7.650148 7.229976 11.269675 8.082859 34 H 2.448335 4.198271 3.183709 7.098951 3.787539 35 H 2.120209 4.266229 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597069 2.932504 37 H 4.820732 2.742286 2.723914 4.581859 2.158092 38 H 6.859418 5.066813 4.644552 2.672308 3.401577 39 H 6.183862 5.870723 4.631890 2.673248 3.401376 40 H 3.783052 4.021839 2.686338 4.590884 2.147741 41 H 4.900824 7.148290 6.294733 9.783832 6.925965 42 H 7.639238 10.054332 9.631251 13.935246 10.622327 43 H 6.509879 8.772608 8.658955 13.615410 9.865339 44 H 3.390296 5.162747 5.012892 9.863224 6.125596 45 H 2.567131 3.953394 3.546061 8.109801 4.479578 46 H 2.769495 4.793370 4.199238 8.596851 5.102571 47 H 2.685398 4.465285 4.391484 9.444810 5.586435 48 H 3.436862 5.699104 5.407456 10.257626 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034602 9.074348 9.030410 7.929632 6.722197 27 C 8.706911 9.614749 9.372736 8.158683 7.075356 28 C 10.087033 10.996341 10.732080 9.497211 8.436753 29 C 10.841944 11.850218 11.712328 10.532927 9.391961 30 C 10.317994 11.425041 11.449086 10.364586 9.136122 31 C 8.964104 10.093781 10.177025 9.143591 7.884625 32 H 7.911672 8.349636 8.073719 7.316611 6.821340 33 H 9.087913 10.044833 10.102621 9.209417 8.161446 34 H 5.111330 6.001098 5.843997 4.730844 3.544401 35 H 6.797344 8.065862 8.394497 7.543131 6.170683 36 H 2.929072 4.246126 5.260299 5.270806 4.274884 37 H 1.083932 2.131891 3.383563 3.867448 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269356 9.062951 8.689309 7.422398 6.439961 42 H 11.918757 12.916347 12.750174 11.550402 10.430815 43 H 11.041104 12.200246 12.307983 11.270265 10.009329 44 H 7.080195 8.232699 8.543689 7.774581 6.545562 45 H 5.410998 6.505195 6.800846 6.088250 4.905778 46 H 6.455757 7.444901 7.324882 6.171359 4.940078 47 H 6.781059 7.939144 8.094376 7.132308 5.818807 48 H 7.837396 8.942184 8.944717 7.837474 6.554480 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634985 5.624285 6.445999 7.207809 7.217124 33 H 3.157157 3.669740 4.074509 4.071777 3.605431 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761570 4.036353 4.988119 5.044745 4.092802 36 H 7.308934 8.320416 9.602255 10.029061 9.213589 37 H 8.333494 9.146140 10.511861 11.152736 10.504676 38 H 10.049762 10.635832 12.019123 12.842926 12.371285 39 H 8.154141 8.199423 9.485692 10.614113 10.587046 40 H 5.908111 6.144774 7.484270 8.489294 8.325895 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736724 3.983704 4.915478 4.970137 4.035684 45 H 3.460783 4.488896 5.708138 6.128152 5.421874 46 H 3.319675 3.649500 4.729402 5.435586 5.219410 47 H 4.008632 4.724916 5.635381 5.959184 5.407620 48 H 2.672431 3.194764 3.928538 4.238831 3.853483 31 32 33 34 35 31 C 0.000000 32 H 6.478619 0.000000 33 H 3.111012 4.160716 0.000000 34 H 4.435242 5.004071 4.964439 0.000000 35 H 2.826504 7.126600 4.787627 3.488938 0.000000 36 H 7.858765 8.777898 8.578467 5.238597 5.210596 37 H 9.129087 8.372585 9.263778 5.639253 6.806679 38 H 11.024700 9.101921 10.881005 7.023355 8.932360 39 H 9.441610 7.364094 9.483590 5.015679 8.082011 40 H 7.132774 6.461913 7.580666 2.761167 5.632133 41 H 3.363317 5.285634 4.228085 3.181217 4.520388 42 H 3.383823 7.987945 4.836166 6.933093 6.051102 43 H 2.132349 8.003774 4.109334 6.554703 4.561179 44 H 2.796553 5.157872 2.684930 3.642909 2.565385 45 H 4.097465 4.597677 3.787432 2.557340 3.027422 46 H 4.243301 7.408116 6.250063 2.659227 3.059987 47 H 4.430736 8.591762 6.841208 3.889454 2.515437 48 H 3.071876 7.889214 5.747755 3.759632 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316772 0.000000 38 H 4.708829 2.456551 0.000000 39 H 6.282357 4.951177 4.297159 0.000000 40 H 4.743925 4.291756 4.950672 2.470786 0.000000 41 H 8.224240 8.819885 10.106361 7.360466 5.463441 42 H 11.090376 12.235027 13.914215 11.590687 9.507948 43 H 9.719727 11.143859 13.114562 11.545670 9.241611 44 H 6.058428 7.090640 9.037099 8.289156 6.108423 45 H 4.861884 5.513426 7.321441 6.658315 4.598220 46 H 5.801134 6.886458 8.469188 6.398317 4.060822 47 H 5.352436 6.962337 8.867706 7.551737 5.161265 48 H 6.692330 8.111158 9.929696 8.105116 5.719173 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474233 5.969117 4.509658 0.000000 45 H 4.571744 7.185848 6.067302 1.770541 0.000000 46 H 3.490890 6.389665 6.052990 4.763497 4.409060 47 H 4.893820 6.872700 5.986172 4.913112 4.827657 48 H 3.557316 5.134219 4.548555 4.419580 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301523 0.0724436 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4749775154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000008 -0.000004 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1840. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3270 3010. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000161 0.000000329 -0.000000073 2 9 0.000000292 0.000000795 0.000000430 3 9 -0.000000012 0.000000578 0.000000037 4 8 -0.000000033 -0.000000001 0.000000038 5 7 0.000000510 -0.000000216 0.000000606 6 7 -0.000000078 0.000000177 0.000000160 7 7 0.000001141 -0.000000083 0.000000452 8 7 -0.000000241 0.000000021 -0.000000031 9 7 -0.000000415 -0.000001679 -0.000000799 10 6 0.000000628 -0.000000703 0.000000719 11 6 0.000000208 -0.000000616 0.000000615 12 6 0.000000500 0.000000243 0.000000384 13 6 0.000000051 0.000000560 0.000000083 14 6 -0.000000075 0.000000467 0.000000023 15 6 -0.000000321 0.000000598 -0.000000180 16 6 -0.000000018 0.000000195 0.000000137 17 6 -0.000000213 -0.000000006 -0.000000076 18 6 0.000000009 -0.000000092 -0.000000661 19 6 -0.000000692 -0.000001288 -0.000000924 20 6 -0.000000261 -0.000000516 -0.000000274 21 6 -0.000000178 -0.000000673 -0.000000223 22 6 -0.000000039 -0.000001055 -0.000000518 23 6 -0.000000367 -0.000001098 -0.000000503 24 6 -0.000000481 -0.000000922 -0.000000483 25 6 -0.000000200 -0.000000736 -0.000000508 26 6 0.000000124 0.000000451 0.000000153 27 6 -0.000000080 0.000000477 0.000000154 28 6 0.000000013 0.000000623 0.000000284 29 6 0.000000161 0.000000901 0.000000259 30 6 0.000000213 0.000000958 0.000000435 31 6 0.000000290 0.000000698 0.000000501 32 1 0.000000601 -0.000000634 0.000000437 33 1 0.000000636 0.000000266 0.000000480 34 1 -0.000000055 -0.000000088 -0.000000113 35 1 -0.000000018 0.000000645 0.000000157 36 1 -0.000000130 -0.000000103 -0.000000117 37 1 -0.000000137 -0.000000567 -0.000000240 38 1 -0.000000246 -0.000001107 -0.000000498 39 1 -0.000000501 -0.000001008 -0.000000703 40 1 -0.000000397 -0.000000474 -0.000000449 41 1 -0.000000085 0.000000272 -0.000000040 42 1 0.000000157 0.000001053 0.000000378 43 1 0.000000294 0.000001171 0.000000543 44 1 0.000000428 0.000000280 0.000000468 45 1 0.000000277 -0.000000022 0.000000168 46 1 -0.000000413 0.000000443 -0.000000317 47 1 -0.000000396 0.000000721 -0.000000253 48 1 -0.000000288 0.000000764 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001679 RMS 0.000000504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000628 RMS 0.000000141 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 36 115 DE= -2.68D-11 DEPred=-2.07D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00092 0.00279 0.00316 0.00430 0.00507 Eigenvalues --- 0.00846 0.00982 0.01230 0.01468 0.01658 Eigenvalues --- 0.01815 0.01909 0.02028 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02260 0.02264 0.02272 Eigenvalues --- 0.02288 0.02297 0.02309 0.02341 0.02454 Eigenvalues --- 0.02535 0.02562 0.02872 0.03318 0.04439 Eigenvalues --- 0.04763 0.04813 0.05180 0.05383 0.05534 Eigenvalues --- 0.05611 0.05941 0.06715 0.06960 0.07058 Eigenvalues --- 0.07250 0.08408 0.08574 0.09635 0.12549 Eigenvalues --- 0.14982 0.15319 0.15667 0.15898 0.15943 Eigenvalues --- 0.15978 0.15997 0.15999 0.16003 0.16012 Eigenvalues --- 0.16029 0.16041 0.16248 0.17188 0.17522 Eigenvalues --- 0.18984 0.19303 0.20723 0.21437 0.22030 Eigenvalues --- 0.22237 0.22551 0.23055 0.23251 0.23444 Eigenvalues --- 0.23820 0.24121 0.24552 0.24788 0.24957 Eigenvalues --- 0.24999 0.25208 0.25742 0.25973 0.26717 Eigenvalues --- 0.27437 0.29142 0.29596 0.30347 0.30752 Eigenvalues --- 0.32908 0.33703 0.34161 0.34542 0.34686 Eigenvalues --- 0.34725 0.34913 0.35026 0.35189 0.35495 Eigenvalues --- 0.35537 0.35564 0.35597 0.35608 0.35657 Eigenvalues --- 0.35812 0.36068 0.36080 0.36372 0.36459 Eigenvalues --- 0.38788 0.40361 0.40476 0.42187 0.42750 Eigenvalues --- 0.43280 0.43680 0.45486 0.45986 0.46124 Eigenvalues --- 0.46800 0.47240 0.47456 0.47661 0.47831 Eigenvalues --- 0.48414 0.48900 0.49884 0.51016 0.52344 Eigenvalues --- 0.52464 0.53017 0.54000 0.55511 0.59855 Eigenvalues --- 0.63467 0.67258 1.30581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.27302875D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25592 0.74408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.324714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977010 7.926766 6.671598 2 9 0 -1.995473 10.816292 2.821814 3 9 0 2.361787 9.384839 -0.060044 4 8 0 1.085296 8.420444 4.463556 5 7 0 1.126579 11.194113 5.091348 6 7 0 2.136230 10.915695 5.946929 7 7 0 2.712315 12.610424 4.572621 8 7 0 -0.491014 7.381824 6.489711 9 7 0 3.766940 4.254413 11.993163 10 6 0 3.059181 11.788201 5.596790 11 6 0 1.491633 12.203732 4.282780 12 6 0 -0.102520 10.427940 5.113346 13 6 0 -0.055458 9.191604 4.176693 14 6 0 -1.349968 8.337169 4.372015 15 6 0 -1.364799 7.114929 3.443281 16 6 0 -1.476352 7.878742 5.801885 17 6 0 -2.193030 7.230519 8.033385 18 6 0 -0.873613 7.014397 7.765433 19 6 0 2.984409 4.723156 11.280988 20 6 0 0.121739 6.432065 8.682924 21 6 0 -0.114308 6.373269 10.060593 22 6 0 0.817883 5.811691 10.914938 23 6 0 2.013772 5.303427 10.398940 24 6 0 2.264817 5.364312 9.025744 25 6 0 1.323504 5.925060 8.179359 26 6 0 0.066496 9.650690 2.727066 27 6 0 1.175793 9.299309 1.962191 28 6 0 1.278325 9.739983 0.654535 29 6 0 0.313163 10.529154 0.055915 30 6 0 -0.798745 10.887121 0.807610 31 6 0 -0.898473 10.445635 2.113512 32 1 0 4.014096 11.838662 6.100876 33 1 0 0.844479 12.606665 3.517223 34 1 0 0.922079 7.982245 5.321108 35 1 0 -2.207825 8.970844 4.138289 36 1 0 -2.743220 7.005206 8.934116 37 1 0 -1.027531 6.784358 10.475249 38 1 0 0.628426 5.772113 11.981175 39 1 0 3.192601 4.970532 8.627365 40 1 0 1.512935 5.967247 7.114069 41 1 0 1.952790 8.684026 2.394458 42 1 0 0.432515 10.852795 -0.970795 43 1 0 -1.588973 11.502872 0.395265 44 1 0 -0.928851 11.082245 4.836463 45 1 0 -0.243757 10.104475 6.143913 46 1 0 -0.480487 6.499503 3.616468 47 1 0 -2.253828 6.508278 3.627324 48 1 0 -1.373908 7.424028 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912598 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649892 4.233975 4.798171 0.000000 5 N 5.478339 3.878239 5.597861 2.844128 0.000000 6 N 5.966914 5.181428 6.203073 3.087253 1.352380 7 N 7.662297 5.333621 5.655869 4.496111 2.188510 8 N 2.551514 5.245230 7.419557 2.769257 4.370992 9 N 9.342702 12.664016 13.174807 9.013435 10.137357 10 C 7.245791 5.847617 6.185651 4.064753 2.084073 11 C 6.630812 4.027322 5.250090 3.809338 1.344015 12 C 4.116639 2.997534 5.824503 2.421399 1.448513 13 C 4.044730 2.870360 4.881634 1.406520 2.498769 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698694 3.805793 5.595821 2.957752 5.055970 16 C 1.735131 4.216576 7.166718 2.940511 4.274552 17 C 1.718676 6.329082 9.533679 4.990693 5.948568 18 C 2.540310 6.336588 8.793458 4.088604 5.349910 19 C 8.188291 11.553491 12.277539 7.984607 9.145298 20 C 3.985199 7.619491 9.496114 4.762894 6.048655 21 C 4.700393 8.699377 10.845639 6.079210 7.033757 22 C 6.072947 9.922684 11.644795 6.964009 7.935992 23 C 6.758912 10.192084 11.232515 6.768061 7.978586 24 C 6.291656 9.293165 9.936076 5.616474 7.124721 25 C 4.977408 7.977659 8.996436 4.482284 6.110443 26 C 5.272019 2.370511 3.620362 2.359419 3.015917 27 C 6.427143 3.618994 2.345918 2.652814 3.658460 28 C 7.589512 4.071031 1.345600 4.035726 4.671491 29 C 7.833577 3.614200 2.349418 4.946731 5.143870 30 C 6.920614 2.343969 3.605362 4.795836 4.706540 31 C 5.607243 1.357382 4.059424 3.682316 3.678119 32 H 8.031452 6.921879 6.834347 4.789874 3.126075 33 H 6.815814 3.428463 5.047695 4.298603 2.133718 34 H 4.126717 4.773929 5.744287 0.976757 3.226563 35 H 2.845945 2.276814 6.219224 3.354607 4.119405 36 H 2.454163 7.241805 10.612194 6.053622 6.876711 37 H 4.424175 8.704509 11.368482 6.578850 7.285090 38 H 6.770030 10.780654 12.690441 7.983544 8.781570 39 H 7.115367 9.736193 9.779951 5.803441 7.450157 40 H 4.918852 7.365163 7.991770 3.636794 5.617900 41 H 6.570411 4.507546 2.585150 2.259024 3.775762 42 H 8.865252 4.503370 2.589682 5.989544 6.111284 43 H 7.355783 2.554364 4.505760 5.762298 5.433484 44 H 4.185657 2.295043 6.138833 3.358725 2.074192 45 H 3.534338 3.822504 6.767260 2.725057 2.042798 46 H 4.195656 4.643418 5.469957 2.619017 5.176611 47 H 3.435506 4.390282 6.570783 3.937691 5.960500 48 H 4.593122 3.474832 4.882230 3.363347 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436808 6.424547 0.000000 9 N 9.142693 11.224954 7.628817 0.000000 10 C 1.317460 1.358414 5.728642 9.908202 0.000000 11 C 2.200894 1.318890 5.661469 11.305693 2.087221 12 C 2.438189 3.602627 3.365134 10.020830 3.475684 13 C 3.302987 4.416521 2.969017 10.004188 4.296506 14 C 4.613320 5.899415 2.476918 10.046568 5.731516 15 C 5.742062 6.935325 3.180482 10.373898 6.785917 16 C 4.721744 6.437767 1.300355 8.885933 5.991409 17 C 6.056097 8.061184 2.302755 7.749728 7.368526 18 C 5.252260 7.373497 1.381613 6.857546 6.554318 19 C 8.217003 10.357858 6.488715 1.157267 9.068106 20 C 5.625547 7.859885 2.467325 5.383989 6.844047 21 C 6.528460 8.775519 3.729650 4.825812 7.701821 22 C 7.243618 9.488763 4.874542 3.504942 8.308115 23 C 7.164702 9.371562 5.086822 2.591442 8.136696 24 C 6.349291 8.516849 4.253990 3.506254 7.324964 25 C 5.527269 7.722140 2.875682 4.827685 6.637669 26 C 4.031321 4.377951 4.429002 11.343440 4.664807 27 C 4.406050 4.487620 5.191669 11.523256 4.790829 28 C 5.488874 5.064303 6.537641 12.839360 5.638487 29 C 6.178756 5.521616 7.207365 13.921165 6.310872 30 C 5.918402 5.428869 6.683418 13.782412 6.215446 31 C 4.911768 4.875584 5.357619 12.558058 5.440472 32 H 2.098082 2.150770 6.349063 9.607339 1.080977 33 H 3.229779 2.145388 6.157774 12.253263 3.146329 34 H 3.235883 5.018488 1.929499 8.155138 4.373614 35 H 5.091605 6.135387 3.316867 10.938079 6.148664 36 H 6.929952 8.955667 3.345055 7.701092 8.226946 37 H 6.898044 9.097831 4.065628 5.629532 8.095617 38 H 8.071062 10.295231 5.830995 3.486234 9.102871 39 H 6.606483 8.662539 4.894171 3.488737 7.462090 40 H 5.122289 7.213132 2.531139 5.640912 6.210999 41 H 4.199291 4.553886 4.943581 10.726031 4.595098 42 H 7.124711 6.246296 8.280078 14.923848 7.134951 43 H 6.711400 6.097381 7.438469 14.687995 6.981591 44 H 3.264291 3.957656 4.076523 10.949342 4.120785 45 H 2.522145 4.181758 2.755637 9.193619 3.747489 46 H 5.637465 6.960717 3.005682 9.656608 6.664927 47 H 6.639164 7.924162 3.473306 10.550678 7.744962 48 H 6.092321 6.951994 4.187288 11.338667 6.995596 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387870 1.551793 0.000000 14 C 4.799267 2.544999 1.563319 0.000000 15 C 5.895751 3.918993 2.562195 1.535135 0.000000 16 C 5.460966 2.976560 2.526618 1.506870 2.481707 17 C 7.237170 4.808364 4.825883 3.916766 4.665660 18 C 6.682250 4.390949 4.276525 3.673136 4.351134 19 C 10.351923 8.950615 8.926300 8.920865 9.277168 20 C 7.385798 5.362761 5.287020 4.937538 5.489076 21 C 8.363998 6.396542 6.524320 6.143588 6.775146 22 C 9.235672 7.470968 7.588839 7.340808 7.892286 23 C 9.235489 7.660081 7.623385 7.539374 7.942133 24 C 8.358899 6.822865 6.598875 6.600133 6.884960 25 C 7.391435 5.631155 5.347259 5.240381 5.574333 26 C 3.311991 2.515356 1.525467 2.537235 2.998609 27 C 3.731028 3.582970 2.536060 3.621109 3.663298 28 C 4.390869 4.718158 3.805955 4.763976 4.653398 29 C 4.696743 5.075494 4.348072 5.118546 5.093794 30 C 4.365330 4.385765 3.844213 4.417135 4.636444 31 C 3.675492 3.103685 2.557339 3.122549 3.616539 32 H 3.130745 4.462273 5.222132 6.634952 7.636031 33 H 1.080389 2.862037 3.592691 4.875947 5.919928 34 H 4.384458 2.659773 1.930755 2.487759 3.083550 35 H 4.915123 2.739740 2.164000 1.091829 2.153636 36 H 8.160489 5.769462 5.885361 4.952579 5.662275 37 H 8.605956 6.548385 6.812604 6.305922 7.047809 38 H 10.068572 8.329351 8.548132 8.269998 8.869709 39 H 8.607432 7.279386 6.940880 7.076523 7.227936 40 H 6.849117 5.148823 4.635139 4.618615 4.803458 41 H 4.020791 3.828562 2.732591 3.865132 3.816869 42 H 5.526917 6.122380 5.430866 6.168569 6.056901 43 H 5.009403 5.062145 4.689651 5.088550 5.347402 44 H 2.724526 1.089772 2.184637 2.815758 4.227364 45 H 3.298829 1.089333 2.176866 2.736182 4.181810 46 H 6.072188 4.220915 2.782429 2.168840 1.091215 47 H 6.848087 4.711702 3.512104 2.171720 1.091911 48 H 5.883359 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254575 5.763592 10.293900 6.770144 27 C 4.878026 7.244878 6.564946 10.538133 7.382437 28 C 6.127616 8.532007 7.913566 11.874375 8.759854 29 C 6.575957 8.988994 8.555620 12.916944 9.552385 30 C 5.869606 8.217457 7.963347 12.727858 9.094800 31 C 4.530671 6.859865 6.611977 11.483300 7.765743 32 H 6.776089 7.968562 7.066398 8.861390 7.144838 33 H 5.741010 7.650172 7.229979 11.269652 8.082853 34 H 2.448332 4.198266 3.183703 7.098946 3.787534 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742289 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644553 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021837 2.686337 4.590884 2.147741 41 H 4.900822 7.148286 6.294727 9.783820 6.925957 42 H 7.639238 10.054334 9.631249 13.935237 10.622323 43 H 6.509880 8.772615 8.658957 13.615408 9.865339 44 H 3.390313 5.162776 5.012914 9.863241 6.125616 45 H 2.567130 3.953403 3.546072 8.109820 4.479593 46 H 2.769494 4.793365 4.199235 8.596847 5.102568 47 H 2.685397 4.465277 4.391480 9.444806 5.586432 48 H 3.436861 5.699100 5.407453 10.257623 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034599 9.074345 9.030406 7.929628 6.722193 27 C 8.706905 9.614742 9.372728 8.158675 7.075349 28 C 10.087027 10.996334 10.732071 9.497201 8.436744 29 C 10.841941 11.850214 11.712321 10.532919 9.391955 30 C 10.317994 11.425040 11.449083 10.364582 9.136119 31 C 8.964105 10.093781 10.177023 9.143589 7.884623 32 H 7.911612 8.349572 8.073658 7.316560 6.821295 33 H 9.087914 10.044828 10.102602 9.209389 8.161423 34 H 5.111322 6.001091 5.843992 4.730841 3.544397 35 H 6.797344 8.065862 8.394497 7.543131 6.170683 36 H 2.929073 4.246126 5.260298 5.270804 4.274882 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269347 9.062940 8.689298 7.422386 6.439951 42 H 11.918754 12.916342 12.750167 11.550393 10.430808 43 H 11.041106 12.200247 12.307982 11.270262 10.009327 44 H 7.080216 8.232720 8.543707 7.774597 6.545580 45 H 5.411010 6.505209 6.800864 6.088271 4.905798 46 H 6.455754 7.444898 7.324879 6.171355 4.940075 47 H 6.781056 7.939141 8.094372 7.132304 5.818803 48 H 7.837394 8.942182 8.944715 7.837471 6.554478 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635011 5.624321 6.446047 7.207861 7.217169 33 H 3.157118 3.669673 4.074442 4.071732 3.605415 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761572 4.036355 4.988122 5.044748 4.092804 36 H 7.308937 8.320416 9.602254 10.029064 9.213596 37 H 8.333493 9.146135 10.511856 11.152734 10.504678 38 H 10.049759 10.635825 12.019116 12.842923 12.371285 39 H 8.154136 8.199413 9.485681 10.614104 10.587041 40 H 5.908107 6.144766 7.484261 8.489287 8.325890 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736717 3.983696 4.915467 4.970125 4.035673 45 H 3.460783 4.488899 5.708140 6.128150 5.421870 46 H 3.319670 3.649495 4.729395 5.435578 5.219403 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194765 3.928537 4.238827 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478652 0.000000 33 H 3.111003 4.160716 0.000000 34 H 4.435242 5.004054 4.964402 0.000000 35 H 2.826506 7.126600 4.787639 3.488938 0.000000 36 H 7.858771 8.777862 8.578500 5.238592 5.210598 37 H 9.129089 8.372523 9.263791 5.639245 6.806679 38 H 11.024700 9.101852 10.881005 7.023348 8.932360 39 H 9.441606 7.364049 9.483552 5.015678 8.082011 40 H 7.132771 6.461879 7.580634 2.761166 5.632133 41 H 3.363317 5.285663 4.228008 3.181217 4.520390 42 H 3.383823 7.988002 4.836123 6.933093 6.051106 43 H 2.132349 8.003820 4.109340 6.554703 4.561181 44 H 2.796544 5.157871 2.684949 3.642914 2.565392 45 H 4.097460 4.597670 3.787442 2.557350 3.027410 46 H 4.243295 7.408116 6.250025 2.659232 3.059987 47 H 4.430733 8.591759 6.841195 3.889456 2.515438 48 H 3.071871 7.889228 5.747728 3.759637 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708831 2.456552 0.000000 39 H 6.282354 4.951177 4.297158 0.000000 40 H 4.743921 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819877 10.106350 7.360455 5.463432 42 H 11.090379 12.235026 13.914210 11.590676 9.507940 43 H 9.719736 11.143863 13.114564 11.545666 9.241608 44 H 6.058460 7.090662 9.037120 8.289170 6.108438 45 H 4.861894 5.513434 7.321454 6.658337 4.598241 46 H 5.801127 6.886456 8.469186 6.398313 4.060818 47 H 5.352427 6.962334 8.867703 7.551732 5.161261 48 H 6.692325 8.111156 9.929695 8.105113 5.719170 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474226 5.969105 4.509648 0.000000 45 H 4.571750 7.185847 6.067296 1.770541 0.000000 46 H 3.490886 6.389657 6.052983 4.763501 4.409064 47 H 4.893820 6.872697 5.986168 4.913120 4.827653 48 H 3.557320 5.134215 4.548547 4.419580 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754617639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000003 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1721. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2411 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1721. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2767 384. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000027 0.000000354 0.000000035 2 9 0.000000286 0.000000835 0.000000474 3 9 -0.000000068 0.000000587 0.000000097 4 8 -0.000000063 0.000000070 -0.000000069 5 7 0.000000424 -0.000000025 0.000000380 6 7 0.000000550 -0.000000578 0.000000325 7 7 0.000000461 -0.000000239 0.000000607 8 7 -0.000000121 -0.000000055 -0.000000208 9 7 -0.000000425 -0.000001699 -0.000000758 10 6 0.000000533 -0.000000415 0.000000434 11 6 0.000000668 0.000000141 0.000000553 12 6 0.000000260 0.000000151 0.000000310 13 6 0.000000055 0.000000136 0.000000151 14 6 -0.000000048 0.000000509 0.000000010 15 6 -0.000000321 0.000000605 -0.000000188 16 6 -0.000000134 0.000000239 -0.000000096 17 6 -0.000000084 -0.000000005 -0.000000135 18 6 -0.000000233 -0.000000217 -0.000000064 19 6 -0.000000595 -0.000001302 -0.000000877 20 6 -0.000000238 -0.000000486 -0.000000393 21 6 -0.000000192 -0.000000701 -0.000000326 22 6 -0.000000244 -0.000000998 -0.000000481 23 6 -0.000000270 -0.000001153 -0.000000562 24 6 -0.000000399 -0.000000928 -0.000000500 25 6 -0.000000359 -0.000000593 -0.000000450 26 6 0.000000098 0.000000513 0.000000191 27 6 0.000000012 0.000000431 0.000000109 28 6 0.000000070 0.000000647 0.000000093 29 6 0.000000146 0.000000897 0.000000368 30 6 0.000000225 0.000000961 0.000000447 31 6 0.000000192 0.000000775 0.000000295 32 1 0.000000579 -0.000000745 0.000000426 33 1 0.000000626 0.000000231 0.000000738 34 1 -0.000000106 -0.000000064 -0.000000108 35 1 0.000000057 0.000000642 0.000000166 36 1 -0.000000142 -0.000000049 -0.000000151 37 1 -0.000000118 -0.000000612 -0.000000244 38 1 -0.000000241 -0.000001129 -0.000000480 39 1 -0.000000500 -0.000000988 -0.000000692 40 1 -0.000000362 -0.000000470 -0.000000475 41 1 -0.000000078 0.000000231 -0.000000020 42 1 0.000000176 0.000001052 0.000000381 43 1 0.000000333 0.000001158 0.000000567 44 1 0.000000392 0.000000319 0.000000478 45 1 0.000000290 -0.000000021 0.000000301 46 1 -0.000000387 0.000000446 -0.000000299 47 1 -0.000000391 0.000000745 -0.000000243 48 1 -0.000000287 0.000000804 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001699 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000049 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 116 DE= -6.82D-12 DEPred=-9.32D-11 R= 7.32D-02 Trust test= 7.32D-02 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00229 0.00287 0.00342 0.00408 0.00518 Eigenvalues --- 0.00838 0.00987 0.01182 0.01469 0.01651 Eigenvalues --- 0.01815 0.01908 0.02028 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02240 0.02261 0.02265 0.02272 Eigenvalues --- 0.02289 0.02297 0.02309 0.02341 0.02453 Eigenvalues --- 0.02534 0.02565 0.02871 0.03315 0.04411 Eigenvalues --- 0.04782 0.04812 0.05191 0.05402 0.05531 Eigenvalues --- 0.05611 0.05931 0.06303 0.06726 0.07017 Eigenvalues --- 0.07242 0.08408 0.08574 0.09625 0.12627 Eigenvalues --- 0.14984 0.15254 0.15643 0.15899 0.15943 Eigenvalues --- 0.15975 0.15997 0.15999 0.16003 0.16013 Eigenvalues --- 0.16027 0.16031 0.16248 0.17219 0.17522 Eigenvalues --- 0.18976 0.19320 0.20600 0.21482 0.22023 Eigenvalues --- 0.22214 0.22565 0.23050 0.23255 0.23345 Eigenvalues --- 0.23805 0.24122 0.24566 0.24798 0.24959 Eigenvalues --- 0.24997 0.25191 0.25726 0.25937 0.26751 Eigenvalues --- 0.27290 0.29137 0.29605 0.30357 0.30605 Eigenvalues --- 0.32927 0.33703 0.34150 0.34528 0.34685 Eigenvalues --- 0.34725 0.34906 0.34996 0.35168 0.35495 Eigenvalues --- 0.35536 0.35565 0.35596 0.35607 0.35653 Eigenvalues --- 0.35814 0.36055 0.36079 0.36371 0.36460 Eigenvalues --- 0.38505 0.40367 0.40420 0.42176 0.42675 Eigenvalues --- 0.43246 0.43582 0.45520 0.45907 0.46120 Eigenvalues --- 0.46809 0.47230 0.47446 0.47648 0.47782 Eigenvalues --- 0.48402 0.48860 0.49859 0.51020 0.52124 Eigenvalues --- 0.52429 0.53012 0.54008 0.55516 0.59827 Eigenvalues --- 0.63519 0.67241 1.30386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.67906380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74536 0.25464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 0.00000 2.53982 R9 2.73729 0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 -0.00000 0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 -0.00000 2.49234 R13 2.45732 0.00000 -0.00000 0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 -0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 -0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13435 -0.00000 0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D100 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 -0.00000 -0.00000 0.00000 0.00000 -3.12619 D102 0.01442 0.00000 -0.00000 0.00000 0.00000 0.01442 D103 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D104 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 -0.00000 -0.00000 0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.700355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977007 7.926774 6.671600 2 9 0 -1.995472 10.816289 2.821813 3 9 0 2.361791 9.384842 -0.060043 4 8 0 1.085298 8.420443 4.463556 5 7 0 1.126576 11.194115 5.091346 6 7 0 2.136234 10.915695 5.946919 7 7 0 2.712302 12.610440 4.572623 8 7 0 -0.491013 7.381820 6.489710 9 7 0 3.766935 4.254404 11.993163 10 6 0 3.059177 11.788209 5.596783 11 6 0 1.491620 12.203743 4.282786 12 6 0 -0.102520 10.427938 5.113346 13 6 0 -0.055456 9.191602 4.176692 14 6 0 -1.349965 8.337166 4.372014 15 6 0 -1.364795 7.114925 3.443281 16 6 0 -1.476351 7.878741 5.801884 17 6 0 -2.193027 7.230527 8.033388 18 6 0 -0.873612 7.014398 7.765434 19 6 0 2.984406 4.723149 11.280988 20 6 0 0.121739 6.432064 8.682925 21 6 0 -0.114304 6.373278 10.060594 22 6 0 0.817887 5.811698 10.914939 23 6 0 2.013769 5.303421 10.398940 24 6 0 2.264811 5.364297 9.025743 25 6 0 1.323498 5.925048 8.179358 26 6 0 0.066498 9.650689 2.727066 27 6 0 1.175796 9.299309 1.962191 28 6 0 1.278328 9.739984 0.654535 29 6 0 0.313166 10.529155 0.055916 30 6 0 -0.798743 10.887120 0.807610 31 6 0 -0.898472 10.445633 2.113511 32 1 0 4.014095 11.838671 6.100864 33 1 0 0.844460 12.606679 3.517236 34 1 0 0.922081 7.982243 5.321107 35 1 0 -2.207823 8.970840 4.138287 36 1 0 -2.743217 7.005219 8.934120 37 1 0 -1.027522 6.784375 10.475252 38 1 0 0.628433 5.772127 11.981177 39 1 0 3.192590 4.970508 8.627363 40 1 0 1.512926 5.967228 7.114067 41 1 0 1.952793 8.684027 2.394459 42 1 0 0.432518 10.852797 -0.970794 43 1 0 -1.588972 11.502871 0.395265 44 1 0 -0.928854 11.082240 4.836465 45 1 0 -0.243754 10.104471 6.143913 46 1 0 -0.480483 6.499500 3.616469 47 1 0 -2.253824 6.508275 3.627323 48 1 0 -1.373904 7.424024 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912593 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649891 4.233975 4.798171 0.000000 5 N 5.478332 3.878236 5.597860 2.844131 0.000000 6 N 5.966912 5.181425 6.203062 3.087250 1.352380 7 N 7.662288 5.333615 5.655876 4.496122 2.188510 8 N 2.551514 5.245230 7.419558 2.769259 4.370996 9 N 9.342702 12.664017 13.174809 9.013436 10.137364 10 C 7.245787 5.847612 6.185645 4.064757 2.084073 11 C 6.630802 4.027317 5.250101 3.809349 1.344015 12 C 4.116631 2.997534 5.824503 2.421399 1.448513 13 C 4.044727 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698699 3.805794 5.595823 2.957751 5.055970 16 C 1.735131 4.216575 7.166719 2.940512 4.274552 17 C 1.718676 6.329078 9.533680 4.990693 5.948563 18 C 2.540310 6.336587 8.793459 4.088605 5.349910 19 C 8.188291 11.553492 12.277541 7.984608 9.145305 20 C 3.985199 7.619491 9.496116 4.762895 6.048658 21 C 4.700393 8.699373 10.845638 6.079208 7.033753 22 C 6.072947 9.922682 11.644794 6.964008 7.935990 23 C 6.758912 10.192084 11.232517 6.768062 7.978592 24 C 6.291655 9.293168 9.936081 5.616479 7.124734 25 C 4.977407 7.977662 8.996441 4.482290 6.110455 26 C 5.272016 2.370511 3.620362 2.359419 3.015916 27 C 6.427142 3.618994 2.345918 2.652814 3.658459 28 C 7.589511 4.071031 1.345600 4.035726 4.671490 29 C 7.833575 3.614200 2.349418 4.946731 5.143867 30 C 6.920612 2.343969 3.605362 4.795836 4.706537 31 C 5.607240 1.357382 4.059424 3.682316 3.678117 32 H 8.031450 6.921874 6.834337 4.789876 3.126075 33 H 6.815801 3.428458 5.047717 4.298616 2.133718 34 H 4.126717 4.773929 5.744286 0.976757 3.226567 35 H 2.845944 2.276813 6.219223 3.354606 4.119404 36 H 2.454163 7.241800 10.612195 6.053621 6.876704 37 H 4.424176 8.704503 11.368478 6.578846 7.285079 38 H 6.770030 10.780650 12.690438 7.983542 8.781565 39 H 7.115366 9.736198 9.779958 5.803448 7.450175 40 H 4.918851 7.365168 7.991778 3.636804 5.617920 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865250 4.503370 2.589682 5.989543 6.111282 43 H 7.355780 2.554364 4.505760 5.762298 5.433481 44 H 4.185644 2.295044 6.138835 3.358725 2.074192 45 H 3.534330 3.822506 6.767259 2.725056 2.042799 46 H 4.195661 4.643419 5.469959 2.619016 5.176612 47 H 3.435514 4.390283 6.570785 3.937691 5.960501 48 H 4.593126 3.474833 4.882232 3.363346 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436814 6.424555 0.000000 9 N 9.142704 11.224972 7.628817 0.000000 10 C 1.317460 1.358414 5.728650 9.908219 0.000000 11 C 2.200894 1.318890 5.661474 11.305705 2.087221 12 C 2.438189 3.602626 3.365135 10.020832 3.475684 13 C 3.302984 4.416526 2.969018 10.004190 4.296507 14 C 4.613320 5.899417 2.476918 10.046568 5.731518 15 C 5.742060 6.935330 3.180481 10.373896 6.785918 16 C 4.721746 6.437769 1.300355 8.885932 5.991412 17 C 6.056097 8.061179 2.302756 7.749728 7.368525 18 C 5.252265 7.373500 1.381613 6.857546 6.554323 19 C 8.217013 10.357874 6.488715 1.157267 9.068123 20 C 5.625554 7.859893 2.467325 5.383989 6.844056 21 C 6.528460 8.775518 3.729649 4.825812 7.701823 22 C 7.243621 9.488766 4.874542 3.504942 8.308120 23 C 7.164712 9.371576 5.086822 2.591442 8.136711 24 C 6.349308 8.516872 4.253990 3.506254 7.324987 25 C 5.527285 7.722161 2.875682 4.827685 6.637691 26 C 4.031315 4.377954 4.429003 11.343442 4.664804 27 C 4.406041 4.487626 5.191671 11.523258 4.790825 28 C 5.488864 5.064307 6.537642 12.839362 5.638480 29 C 6.178747 5.521616 7.207366 13.921167 6.310864 30 C 5.918395 5.428866 6.683418 13.782413 6.215439 31 C 4.911762 4.875582 5.357619 12.558059 5.440467 32 H 2.098082 2.150770 6.349072 9.607361 1.080977 33 H 3.229779 2.145388 6.157779 12.253273 3.146329 34 H 3.235885 5.018498 1.929501 8.155140 4.373621 35 H 5.091605 6.135386 3.316867 10.938079 6.148664 36 H 6.929951 8.955659 3.345055 7.701092 8.226943 37 H 6.898039 9.097820 4.065628 5.629532 8.095611 38 H 8.071061 10.295227 5.830994 3.486233 9.102871 39 H 6.606505 8.662571 4.894172 3.488737 7.462121 40 H 5.122311 7.213162 2.531140 5.640912 6.211028 41 H 4.199281 4.553896 4.943583 10.726033 4.595096 42 H 7.124701 6.246295 8.280079 14.923850 7.134943 43 H 6.711393 6.097375 7.438470 14.687997 6.981583 44 H 3.264292 3.957653 4.076522 10.949342 4.120785 45 H 2.522148 4.181758 2.755638 9.193619 3.747490 46 H 5.637462 6.960724 3.005680 9.656605 6.664929 47 H 6.639163 7.924166 3.473304 10.550675 7.744964 48 H 6.092318 6.951999 4.187287 11.338665 6.995595 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387875 1.551793 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895756 3.918993 2.562195 1.535135 0.000000 16 C 5.460967 2.976558 2.526617 1.506870 2.481707 17 C 7.237163 4.808357 4.825881 3.916767 4.665663 18 C 6.682250 4.390946 4.276525 3.673136 4.351135 19 C 10.351934 8.950616 8.926301 8.920864 9.277165 20 C 7.385802 5.362759 5.287020 4.937538 5.489076 21 C 8.363994 6.396536 6.524317 6.143587 6.775146 22 C 9.235671 7.470964 7.588837 7.340807 7.892286 23 C 9.235498 7.660082 7.623386 7.539374 7.942131 24 C 8.358917 6.822871 6.598879 6.600133 6.884956 25 C 7.391452 5.631161 5.347263 5.240381 5.574330 26 C 3.311997 2.515356 1.525467 2.537236 2.998610 27 C 3.731037 3.582970 2.536060 3.621110 3.663299 28 C 4.390877 4.718158 3.805955 4.763976 4.653400 29 C 4.696747 5.075494 4.348072 5.118547 5.093796 30 C 4.365330 4.385765 3.844213 4.417135 4.636445 31 C 3.675492 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222132 6.634953 7.636032 33 H 1.080389 2.862037 3.592699 4.875950 5.919935 34 H 4.384467 2.659773 1.930755 2.487758 3.083548 35 H 4.915122 2.739740 2.163999 1.091829 2.153636 36 H 8.160478 5.769453 5.885359 4.952580 5.662279 37 H 8.605943 6.548374 6.812599 6.305921 7.047811 38 H 10.068566 8.329344 8.548129 8.269997 8.869710 39 H 8.607458 7.279395 6.940886 7.076524 7.227931 40 H 6.849141 5.148834 4.635147 4.618616 4.803453 41 H 4.020803 3.828562 2.732591 3.865133 3.816870 42 H 5.526921 6.122380 5.430866 6.168569 6.056903 43 H 5.009400 5.062145 4.689651 5.088550 5.347403 44 H 2.724523 1.089772 2.184637 2.815755 4.227362 45 H 3.298828 1.089333 2.176866 2.736183 4.181809 46 H 6.072195 4.220914 2.782428 2.168840 1.091215 47 H 6.848091 4.711702 3.512103 2.171720 1.091911 48 H 5.883364 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753869 2.487028 3.717967 1.398167 26 C 3.869715 6.254573 5.763592 10.293902 6.770144 27 C 4.878027 7.244878 6.564947 10.538135 7.382438 28 C 6.127617 8.532007 7.913567 11.874377 8.759855 29 C 6.575958 8.988994 8.555620 12.916945 9.552386 30 C 5.869606 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859863 6.611976 11.483301 7.765743 32 H 6.776093 7.968564 7.066405 8.861411 7.144849 33 H 5.741009 7.650161 7.229977 11.269661 8.082855 34 H 2.448333 4.198266 3.183704 7.098947 3.787534 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742290 2.723915 4.581859 2.158092 38 H 6.859417 5.066815 4.644552 2.672308 3.401577 39 H 6.183862 5.870721 4.631890 2.673248 3.401376 40 H 3.783052 4.021836 2.686337 4.590883 2.147741 41 H 4.900823 7.148287 6.294728 9.783822 6.925958 42 H 7.639239 10.054333 9.631250 13.935239 10.622323 43 H 6.509880 8.772612 8.658956 13.615410 9.865339 44 H 3.390309 5.162765 5.012908 9.863240 6.125612 45 H 2.567129 3.953395 3.546068 8.109819 4.479591 46 H 2.769495 4.793368 4.199236 8.596844 5.102567 47 H 2.685397 4.465282 4.391481 9.444803 5.586431 48 H 3.436861 5.699103 5.407454 10.257621 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034597 9.074343 9.030407 7.929632 6.722197 27 C 8.706903 9.614741 9.372729 8.158679 7.075353 28 C 10.087025 10.996332 10.732073 9.497205 8.436749 29 C 10.841939 11.850212 11.712322 10.532924 9.391959 30 C 10.317991 11.425038 11.449084 10.364586 9.136123 31 C 8.964102 10.093779 10.177024 9.143593 7.884627 32 H 7.911616 8.349580 8.073676 7.316586 6.821319 33 H 9.087908 10.044824 10.102609 9.209406 8.161438 34 H 5.111321 6.001090 5.843993 4.730845 3.544402 35 H 6.797343 8.065861 8.394497 7.543132 6.170684 36 H 2.929075 4.246127 5.260298 5.270803 4.274881 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269346 9.062939 8.689300 7.422391 6.439956 42 H 11.918752 12.916340 12.750168 11.550398 10.430812 43 H 11.041103 12.200245 12.307983 11.270266 10.009331 44 H 7.080208 8.232713 8.543705 7.774601 6.545583 45 H 5.411003 6.505203 6.800863 6.088274 4.905802 46 H 6.455755 7.444898 7.324876 6.171351 4.940071 47 H 6.781058 7.939141 8.094369 7.132298 5.818798 48 H 7.837394 8.942182 8.944713 7.837468 6.554475 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635007 5.624314 6.446038 7.207851 7.217160 33 H 3.157130 3.669693 4.074462 4.071746 3.605422 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988122 5.044748 4.092804 36 H 7.308935 8.320415 9.602254 10.029063 9.213593 37 H 8.333488 9.146131 10.511852 11.152730 10.504673 38 H 10.049756 10.635822 12.019113 12.842919 12.371281 39 H 8.154143 8.199420 9.485688 10.614110 10.587047 40 H 5.908115 6.144775 7.484269 8.489294 8.325897 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736719 3.983697 4.915470 4.970128 4.035675 45 H 3.460783 4.488898 5.708139 6.128151 5.421871 46 H 3.319671 3.649497 4.729397 5.435580 5.219405 47 H 4.008631 4.724916 5.635380 5.959183 5.407618 48 H 2.672430 3.194766 3.928538 4.238829 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478645 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004060 4.964412 0.000000 35 H 2.826505 7.126600 4.787636 3.488937 0.000000 36 H 7.858768 8.777862 8.578485 5.238592 5.210598 37 H 9.129084 8.372519 9.263775 5.639241 6.806678 38 H 11.024697 9.101855 10.880997 7.023345 8.932359 39 H 9.441612 7.364084 9.483576 5.015684 8.082012 40 H 7.132778 6.461910 7.580657 2.761176 5.632134 41 H 3.363317 5.285658 4.228030 3.181217 4.520390 42 H 3.383823 7.987990 4.836136 6.933093 6.051105 43 H 2.132349 8.003810 4.109341 6.554703 4.561181 44 H 2.796546 5.157871 2.684944 3.642913 2.565390 45 H 4.097461 4.597671 3.787439 2.557348 3.027412 46 H 4.243296 7.408117 6.250037 2.659229 3.059987 47 H 4.430734 8.591760 6.841200 3.889454 2.515438 48 H 3.071872 7.889226 5.747737 3.759635 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316780 0.000000 38 H 4.708832 2.456552 0.000000 39 H 6.282353 4.951177 4.297158 0.000000 40 H 4.743920 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819873 10.106348 7.360462 5.463441 42 H 11.090378 12.235021 13.914207 11.590683 9.507947 43 H 9.719732 11.143858 13.114560 11.545671 9.241614 44 H 6.058447 7.090648 9.037110 8.289178 6.108446 45 H 4.861885 5.513422 7.321446 6.658344 4.598250 46 H 5.801132 6.886458 8.469186 6.398307 4.060811 47 H 5.352434 6.962339 8.867705 7.551724 5.161252 48 H 6.692329 8.111158 9.929695 8.105109 5.719167 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474227 5.969108 4.509651 0.000000 45 H 4.571749 7.185847 6.067297 1.770541 0.000000 46 H 3.490888 6.389659 6.052984 4.763500 4.409062 47 H 4.893821 6.872699 5.986169 4.913118 4.827653 48 H 3.557320 5.134217 4.548549 4.419580 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753071390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2586 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3121 1505. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000079 0.000000317 -0.000000004 2 9 0.000000302 0.000000824 0.000000452 3 9 -0.000000049 0.000000572 0.000000067 4 8 -0.000000035 0.000000022 -0.000000037 5 7 0.000000421 -0.000000053 0.000000346 6 7 0.000000410 -0.000000309 0.000000470 7 7 0.000000666 -0.000000332 0.000000518 8 7 -0.000000142 -0.000000001 -0.000000100 9 7 -0.000000555 -0.000001599 -0.000000893 10 6 0.000000541 -0.000000487 0.000000433 11 6 0.000000609 0.000000051 0.000000605 12 6 0.000000268 0.000000079 0.000000354 13 6 0.000000075 0.000000328 0.000000132 14 6 -0.000000074 0.000000452 0.000000037 15 6 -0.000000298 0.000000620 -0.000000171 16 6 -0.000000105 0.000000281 -0.000000032 17 6 -0.000000138 -0.000000024 -0.000000143 18 6 -0.000000145 -0.000000183 -0.000000259 19 6 -0.000000200 -0.000001561 -0.000000506 20 6 -0.000000250 -0.000000503 -0.000000309 21 6 -0.000000234 -0.000000702 -0.000000384 22 6 -0.000000395 -0.000000963 -0.000000434 23 6 -0.000000435 -0.000001054 -0.000000635 24 6 -0.000000378 -0.000000861 -0.000000743 25 6 -0.000000337 -0.000000591 -0.000000479 26 6 0.000000092 0.000000494 0.000000209 27 6 0.000000031 0.000000434 0.000000074 28 6 0.000000032 0.000000641 0.000000192 29 6 0.000000141 0.000000900 0.000000328 30 6 0.000000255 0.000000965 0.000000417 31 6 0.000000180 0.000000782 0.000000380 32 1 0.000000564 -0.000000715 0.000000419 33 1 0.000000617 0.000000222 0.000000641 34 1 -0.000000096 -0.000000076 -0.000000113 35 1 0.000000015 0.000000643 0.000000161 36 1 -0.000000127 -0.000000082 -0.000000156 37 1 -0.000000123 -0.000000642 -0.000000244 38 1 -0.000000244 -0.000001168 -0.000000443 39 1 -0.000000439 -0.000000982 -0.000000682 40 1 -0.000000355 -0.000000445 -0.000000448 41 1 -0.000000080 0.000000237 -0.000000029 42 1 0.000000163 0.000001049 0.000000388 43 1 0.000000323 0.000001165 0.000000562 44 1 0.000000412 0.000000315 0.000000465 45 1 0.000000286 -0.000000017 0.000000286 46 1 -0.000000402 0.000000436 -0.000000312 47 1 -0.000000401 0.000000731 -0.000000248 48 1 -0.000000288 0.000000788 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001599 RMS 0.000000490 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 0.000000069 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 36 117 DE= -1.09D-11 DEPred=-7.70D-12 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00281 0.00375 0.00460 0.00517 Eigenvalues --- 0.00838 0.00987 0.01174 0.01478 0.01653 Eigenvalues --- 0.01815 0.01908 0.02027 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02240 0.02261 0.02265 0.02273 Eigenvalues --- 0.02290 0.02297 0.02311 0.02341 0.02453 Eigenvalues --- 0.02536 0.02561 0.02858 0.03316 0.04420 Eigenvalues --- 0.04750 0.04821 0.05185 0.05387 0.05534 Eigenvalues --- 0.05611 0.05942 0.06335 0.06727 0.07001 Eigenvalues --- 0.07264 0.08408 0.08571 0.09626 0.12584 Eigenvalues --- 0.14984 0.15221 0.15647 0.15898 0.15943 Eigenvalues --- 0.15975 0.15997 0.15999 0.16003 0.16013 Eigenvalues --- 0.16026 0.16030 0.16248 0.17207 0.17526 Eigenvalues --- 0.18973 0.19306 0.20688 0.21465 0.22022 Eigenvalues --- 0.22174 0.22604 0.23055 0.23236 0.23362 Eigenvalues --- 0.23813 0.24121 0.24561 0.24792 0.24959 Eigenvalues --- 0.24997 0.25192 0.25729 0.25944 0.26731 Eigenvalues --- 0.27249 0.29137 0.29603 0.30349 0.30604 Eigenvalues --- 0.32916 0.33703 0.34151 0.34525 0.34685 Eigenvalues --- 0.34725 0.34894 0.34997 0.35161 0.35495 Eigenvalues --- 0.35535 0.35565 0.35596 0.35607 0.35652 Eigenvalues --- 0.35814 0.36054 0.36078 0.36370 0.36455 Eigenvalues --- 0.38481 0.40371 0.40393 0.42201 0.42662 Eigenvalues --- 0.43225 0.43576 0.45461 0.45904 0.46119 Eigenvalues --- 0.46807 0.47234 0.47437 0.47651 0.47779 Eigenvalues --- 0.48399 0.48853 0.49844 0.51006 0.52134 Eigenvalues --- 0.52428 0.53012 0.54001 0.55514 0.59823 Eigenvalues --- 0.63488 0.67241 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.16332673D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01351664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90099 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11178 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26133 A6 1.79111 -0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 -0.00000 0.00000 0.00000 0.00000 2.12450 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 0.00000 0.00000 -0.00000 -0.00000 1.85609 A18 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89689 A21 1.91592 -0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 -0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90820 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 -0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 -0.00000 0.00000 -0.00000 -0.00000 2.24488 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 -0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 0.00000 0.00000 -0.00000 -0.00000 2.20662 A48 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 0.00000 0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 -0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14236 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11359 -0.00000 0.00000 -0.00002 -0.00002 3.11357 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25994 0.00000 0.00000 -0.00000 -0.00000 1.25993 D6 -0.84857 -0.00000 0.00000 -0.00001 -0.00001 -0.84858 D7 -2.94677 0.00000 0.00000 -0.00000 -0.00000 -2.94678 D8 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 -0.00000 0.00000 -0.00001 -0.00001 3.11697 D10 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 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0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.580081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977027 7.926725 6.671586 2 9 0 -1.995470 10.816312 2.821825 3 9 0 2.361762 9.384820 -0.060055 4 8 0 1.085289 8.420443 4.463555 5 7 0 1.126597 11.194103 5.091350 6 7 0 2.136233 10.915685 5.946949 7 7 0 2.712368 12.610368 4.572605 8 7 0 -0.491016 7.381841 6.489716 9 7 0 3.766956 4.254464 11.993173 10 6 0 3.059206 11.788163 5.596799 11 6 0 1.491681 12.203693 4.282761 12 6 0 -0.102513 10.427946 5.113348 13 6 0 -0.055462 9.191609 4.176695 14 6 0 -1.349977 8.337181 4.372020 15 6 0 -1.364819 7.114944 3.443281 16 6 0 -1.476360 7.878747 5.801887 17 6 0 -2.193044 7.230477 8.033371 18 6 0 -0.873619 7.014388 7.765429 19 6 0 2.984421 4.723196 11.280996 20 6 0 0.121736 6.432068 8.682924 21 6 0 -0.114338 6.373219 10.060585 22 6 0 0.817858 5.811652 10.914933 23 6 0 2.013778 5.303453 10.398945 24 6 0 2.264851 5.364391 9.025757 25 6 0 1.323533 5.925126 8.179368 26 6 0 0.066489 9.650694 2.727068 27 6 0 1.175779 9.299302 1.962187 28 6 0 1.278308 9.739974 0.654530 29 6 0 0.313150 10.529155 0.055915 30 6 0 -0.798750 10.887132 0.807616 31 6 0 -0.898477 10.445647 2.113518 32 1 0 4.014116 11.838619 6.100894 33 1 0 0.844545 12.606620 3.517186 34 1 0 0.922073 7.982249 5.321109 35 1 0 -2.207832 8.970861 4.138300 36 1 0 -2.743237 7.005141 8.934094 37 1 0 -1.027587 6.784256 10.475235 38 1 0 0.628378 5.772031 11.981165 39 1 0 3.192661 4.970663 8.627385 40 1 0 1.512985 5.967354 7.114084 41 1 0 1.952773 8.684013 2.394451 42 1 0 0.432499 10.852794 -0.970796 43 1 0 -1.588976 11.502890 0.395274 44 1 0 -0.928836 11.082260 4.836464 45 1 0 -0.243753 10.104482 6.143915 46 1 0 -0.480511 6.499511 3.616462 47 1 0 -2.253852 6.508299 3.627325 48 1 0 -1.373931 7.424047 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912619 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649900 4.233975 4.798172 0.000000 5 N 5.478379 3.878244 5.597866 2.844121 0.000000 6 N 5.966943 5.181433 6.203105 3.087261 1.352380 7 N 7.662340 5.333630 5.655849 4.496082 2.188509 8 N 2.551514 5.245226 7.419553 2.769252 4.370977 9 N 9.342703 12.664006 13.174803 9.013428 10.137320 10 C 7.245825 5.847626 6.185668 4.064743 2.084074 11 C 6.630859 4.027330 5.250061 3.809308 1.344015 12 C 4.116679 2.997531 5.824505 2.421399 1.448514 13 C 4.044744 2.870359 4.881634 1.406520 2.498767 14 C 2.846713 2.994304 5.875188 2.438407 3.848747 15 C 3.698670 3.805792 5.595811 2.957755 5.055969 16 C 1.735131 4.216579 7.166715 2.940512 4.274557 17 C 1.718676 6.329096 9.533677 4.990698 5.948599 18 C 2.540310 6.336592 8.793454 4.088604 5.349914 19 C 8.188292 11.553483 12.277536 7.984601 9.145265 20 C 3.985199 7.619491 9.496112 4.762892 6.048647 21 C 4.700391 8.699390 10.845652 6.079225 7.033786 22 C 6.072946 9.922693 11.644807 6.964021 7.936007 23 C 6.758912 10.192077 11.232512 6.768056 7.978560 24 C 6.291658 9.293145 9.936056 5.616449 7.124656 25 C 4.977411 7.977641 8.996416 4.482258 6.110381 26 C 5.272029 2.370511 3.620362 2.359419 3.015919 27 C 6.427147 3.618994 2.345917 2.652815 3.658463 28 C 7.589513 4.071031 1.345600 4.035727 4.671496 29 C 7.833582 3.614200 2.349417 4.946731 5.143875 30 C 6.920625 2.343969 3.605361 4.795836 4.706545 31 C 5.607256 1.357382 4.059425 3.682316 3.678123 32 H 8.031481 6.921888 6.834376 4.789868 3.126076 33 H 6.815869 3.428471 5.047632 4.298564 2.133717 34 H 4.126724 4.773929 5.744288 0.976757 3.226550 35 H 2.845948 2.276816 6.219223 3.354608 4.119408 36 H 2.454163 7.241824 10.612191 6.053628 6.876751 37 H 4.424172 8.704537 11.368507 6.578879 7.285154 38 H 6.770028 10.780670 12.690462 7.983565 8.781607 39 H 7.115371 9.736162 9.779918 5.803403 7.450059 40 H 4.918857 7.365130 7.991731 3.636739 5.617798 41 H 6.570411 4.507546 2.585150 2.259024 3.775763 42 H 8.865255 4.503369 2.589682 5.989544 6.111291 43 H 7.355796 2.554364 4.505760 5.762298 5.433490 44 H 4.185709 2.295039 6.138830 3.358724 2.074194 45 H 3.534381 3.822499 6.767264 2.725060 2.042798 46 H 4.195631 4.643417 5.469945 2.619022 5.176609 47 H 3.435468 4.390281 6.570771 3.937694 5.960500 48 H 4.593101 3.474829 4.882219 3.363351 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436788 6.424521 0.000000 9 N 9.142645 11.224889 7.628818 0.000000 10 C 1.317460 1.358415 5.728616 9.908135 0.000000 11 C 2.200894 1.318890 5.661448 11.305644 2.087222 12 C 2.438189 3.602628 3.365126 10.020812 3.475684 13 C 3.302994 4.416508 2.969012 10.004180 4.296504 14 C 4.613322 5.899407 2.476918 10.046570 5.731514 15 C 5.742069 6.935309 3.180493 10.373916 6.785913 16 C 4.721744 6.437765 1.300356 8.885933 5.991406 17 C 6.056117 8.061215 2.302755 7.749729 7.368549 18 C 5.252257 7.373495 1.381612 6.857546 6.554311 19 C 8.216958 10.357799 6.488716 1.157267 9.068046 20 C 5.625529 7.859866 2.467326 5.383989 6.844023 21 C 6.528481 8.775547 3.729653 4.825813 7.701843 22 C 7.243627 9.488774 4.874545 3.504942 8.308121 23 C 7.164664 9.371514 5.086823 2.591443 8.136645 24 C 6.349210 8.516749 4.253988 3.506254 7.324861 25 C 5.527192 7.722050 2.875679 4.827685 6.637577 26 C 4.031337 4.377939 4.428998 11.343433 4.664813 27 C 4.406075 4.487599 5.191665 11.523250 4.790838 28 C 5.488901 5.064287 6.537637 12.839355 5.638501 29 C 6.178780 5.521611 7.207361 13.921159 6.310889 30 C 5.918420 5.428871 6.683414 13.782404 6.215461 31 C 4.911781 4.875585 5.357615 12.558049 5.440482 32 H 2.098083 2.150770 6.349037 9.607261 1.080977 33 H 3.229779 2.145388 6.157757 12.253219 3.146329 34 H 3.235879 5.018456 1.929495 8.155132 4.373594 35 H 5.091606 6.135389 3.316866 10.938077 6.148666 36 H 6.929980 8.955712 3.345054 7.701092 8.226979 37 H 6.898103 9.097905 4.065634 5.629532 8.095684 38 H 8.071094 10.295271 5.830998 3.486234 9.102905 39 H 6.606366 8.662391 4.894169 3.488737 7.461942 40 H 5.122170 7.212993 2.531133 5.640912 6.210859 41 H 4.199317 4.553856 4.943577 10.726026 4.595104 42 H 7.124736 6.246292 8.280074 14.923842 7.134971 43 H 6.711415 6.097390 7.438466 14.687987 6.981607 44 H 3.264288 3.957664 4.076521 10.949327 4.120787 45 H 2.522137 4.181761 2.755629 9.193602 3.747486 46 H 5.637474 6.960694 3.005696 9.656630 6.664921 47 H 6.639168 7.924149 3.473319 10.550702 7.744958 48 H 6.092332 6.951978 4.187297 11.338684 6.995595 11 12 13 14 15 11 C 0.000000 12 C 2.526778 0.000000 13 C 3.387854 1.551793 0.000000 14 C 4.799261 2.545001 1.563319 0.000000 15 C 5.895735 3.918995 2.562196 1.535135 0.000000 16 C 5.460968 2.976568 2.526620 1.506870 2.481705 17 C 7.237206 4.808395 4.825893 3.916765 4.665644 18 C 6.682254 4.390958 4.276528 3.673136 4.351133 19 C 10.351880 8.950599 8.926293 8.920866 9.277184 20 C 7.385787 5.362761 5.287019 4.937539 5.489082 21 C 8.364029 6.396570 6.524336 6.143592 6.775144 22 C 9.235688 7.470986 7.588850 7.340811 7.892289 23 C 9.235454 7.660068 7.623379 7.539376 7.942146 24 C 8.358819 6.822825 6.598852 6.600131 6.884982 25 C 7.391362 5.631116 5.347236 5.240378 5.574354 26 C 3.311972 2.515356 1.525467 2.537234 2.998605 27 C 3.730998 3.582971 2.536060 3.621107 3.663291 28 C 4.390843 4.718159 3.805954 4.763973 4.653389 29 C 4.696727 5.075494 4.348071 5.118544 5.093786 30 C 4.365323 4.385764 3.844212 4.417134 4.636439 31 C 3.675486 3.103683 2.557339 3.122549 3.616535 32 H 3.130745 4.462273 5.222133 6.634950 7.636030 33 H 1.080389 2.862040 3.592668 4.875938 5.919903 34 H 4.384429 2.659769 1.930754 2.487761 3.083558 35 H 4.915127 2.739741 2.164001 1.091829 2.153636 36 H 8.160538 5.769499 5.885374 4.952578 5.662254 37 H 8.606029 6.548440 6.812634 6.305930 7.047798 38 H 10.068614 8.329384 8.548152 8.270004 8.869708 39 H 8.607312 7.279324 6.940845 7.076520 7.227967 40 H 6.848998 5.148753 4.635095 4.618609 4.803490 41 H 4.020756 3.828564 2.732591 3.865130 3.816862 42 H 5.526903 6.122380 5.430866 6.168566 6.056892 43 H 5.009404 5.062143 4.689651 5.088549 5.347397 44 H 2.724537 1.089772 2.184636 2.815763 4.227367 45 H 3.298835 1.089333 2.176866 2.736183 4.181812 46 H 6.072165 4.220918 2.782430 2.168841 1.091215 47 H 6.848075 4.711704 3.512104 2.171721 1.091911 48 H 5.883340 4.244957 2.833856 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431750 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598217 2.533295 1.473644 4.226723 0.000000 21 C 4.717862 3.027459 2.501069 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418959 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933552 3.763099 2.452554 2.418762 25 C 4.160342 3.753874 2.487029 3.717968 1.398167 26 C 3.869715 6.254582 5.763592 10.293894 6.770142 27 C 4.878024 7.244880 6.564944 10.538129 7.382435 28 C 6.127613 8.532007 7.913564 11.874371 8.759852 29 C 6.575956 8.988998 8.555619 12.916938 9.552384 30 C 5.869607 8.217464 7.963348 12.727851 9.094799 31 C 4.530673 6.859875 6.611978 11.483292 7.765742 32 H 6.776084 7.968581 7.066388 8.861319 7.144809 33 H 5.741014 7.650214 7.229987 11.269614 8.082846 34 H 2.448334 4.198270 3.183703 7.098941 3.787532 35 H 2.120210 4.266232 4.331741 9.798993 5.703154 36 H 3.489826 1.079255 2.204843 6.597068 2.932503 37 H 4.820735 2.742281 2.723915 4.581859 2.158092 38 H 6.859420 5.066810 4.644553 2.672308 3.401577 39 H 6.183861 5.870726 4.631891 2.673248 3.401377 40 H 3.783050 4.021843 2.686338 4.590884 2.147741 41 H 4.900819 7.148286 6.294724 9.783816 6.925954 42 H 7.639237 10.054336 9.631248 13.935232 10.622321 43 H 6.509882 8.772624 8.658959 13.615401 9.865339 44 H 3.390328 5.162816 5.012930 9.863229 6.125622 45 H 2.567139 3.953440 3.546086 8.109806 4.479596 46 H 2.769493 4.793346 4.199234 8.596868 5.102576 47 H 2.685394 4.465252 4.391477 9.444829 5.586440 48 H 3.436860 5.699086 5.407452 10.257639 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034613 9.074355 9.030401 7.929607 6.722172 27 C 8.706918 9.614753 9.372724 8.158653 7.075326 28 C 10.087040 10.996344 10.732067 9.497180 8.436723 29 C 10.841954 11.850224 11.712317 10.532900 9.391935 30 C 10.318007 11.425050 11.449078 10.364563 9.136100 31 C 8.964118 10.093791 10.177018 9.143569 7.884603 32 H 7.911630 8.349573 8.073598 7.316445 6.821194 33 H 9.087949 10.044847 10.102572 9.209316 8.161356 34 H 5.111336 6.001101 5.843987 4.730819 3.544371 35 H 6.797347 8.065863 8.394496 7.543126 6.170678 36 H 2.929064 4.246120 5.260298 5.270808 4.274887 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269361 9.062952 8.689294 7.422365 6.439928 42 H 11.918766 12.916352 12.750162 11.550374 10.430789 43 H 11.041119 12.200256 12.307976 11.270243 10.009309 44 H 7.080248 8.232741 8.543699 7.774563 6.545548 45 H 5.411042 6.505230 6.800854 6.088232 4.905759 46 H 6.455754 7.444903 7.324897 6.171384 4.940102 47 H 6.781047 7.939140 8.094391 7.132340 5.818837 48 H 7.837393 8.942186 8.944728 7.837491 6.554496 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374773 2.713855 2.389297 1.382112 32 H 5.635022 5.624338 6.446071 7.207886 7.217188 33 H 3.157080 3.669617 4.074384 4.071687 3.605389 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761573 4.036355 4.988121 5.044749 4.092806 36 H 7.308946 8.320418 9.602256 10.029069 9.213605 37 H 8.333520 9.146162 10.511882 11.152760 10.504704 38 H 10.049778 10.635845 12.019136 12.842942 12.371303 39 H 8.154102 8.199378 9.485647 10.614071 10.587009 40 H 5.908067 6.144724 7.484222 8.489251 8.325856 41 H 2.145501 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736714 3.983693 4.915463 4.970120 4.035667 45 H 3.460783 4.488902 5.708141 6.128150 5.421868 46 H 3.319666 3.649487 4.729385 5.435569 5.219397 47 H 4.008627 4.724908 5.635369 5.959173 5.407611 48 H 2.672426 3.194758 3.928527 4.238818 3.853470 31 32 33 34 35 31 C 0.000000 32 H 6.478665 0.000000 33 H 3.110982 4.160716 0.000000 34 H 4.435242 5.004037 4.964369 0.000000 35 H 2.826508 7.126601 4.787643 3.488939 0.000000 36 H 7.858783 8.777890 8.578557 5.238597 5.210600 37 H 9.129116 8.372587 9.263867 5.639270 6.806686 38 H 11.024718 9.101884 10.881051 7.023365 8.932364 39 H 9.441574 7.363883 9.483440 5.015644 8.082004 40 H 7.132736 6.461731 7.580524 2.761112 5.632125 41 H 3.363317 5.285678 4.227949 3.181218 4.520390 42 H 3.383823 7.988030 4.836080 6.933093 6.051105 43 H 2.132349 8.003840 4.109328 6.554703 4.561183 44 H 2.796539 5.157872 2.684967 3.642913 2.565398 45 H 4.097457 4.597666 3.787451 2.557349 3.027408 46 H 4.243292 7.408114 6.249992 2.659243 3.059987 47 H 4.430730 8.591756 6.841177 3.889464 2.515437 48 H 3.071867 7.889231 5.747696 3.759645 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316757 0.000000 38 H 4.708821 2.456551 0.000000 39 H 6.282361 4.951177 4.297159 0.000000 40 H 4.743930 4.291756 4.950672 2.470786 0.000000 41 H 8.224236 8.819903 10.106371 7.360419 5.463386 42 H 11.090382 12.235051 13.914230 11.590645 9.507905 43 H 9.719748 11.143889 13.114582 11.545635 9.241576 44 H 6.058508 7.090721 9.037156 8.289116 6.108380 45 H 4.861938 5.513495 7.321491 6.658278 4.598172 46 H 5.801104 6.886446 8.469186 6.398353 4.060860 47 H 5.352396 6.962309 8.867693 7.551783 5.161315 48 H 6.692307 8.111149 9.929695 8.105141 5.719196 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474225 5.969099 4.509642 0.000000 45 H 4.571755 7.185847 6.067292 1.770541 0.000000 46 H 3.490878 6.389647 6.052978 4.763505 4.409069 47 H 4.893813 6.872688 5.986163 4.913125 4.827656 48 H 3.557314 5.134205 4.548541 4.419581 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772171 1.768360 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301518 0.0724441 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4760131104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000010 -0.000016 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1156. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000007 0.000000353 0.000000137 2 9 0.000000119 0.000000929 0.000000580 3 9 -0.000000068 0.000000604 0.000000145 4 8 -0.000000202 0.000000196 -0.000000196 5 7 0.000000258 -0.000000794 0.000001061 6 7 0.000000392 -0.000000601 0.000000108 7 7 0.000000850 -0.000000293 0.000001042 8 7 -0.000000297 0.000000006 -0.000000626 9 7 -0.000000323 -0.000001792 -0.000000648 10 6 0.000000445 0.000000032 0.000000033 11 6 0.000000615 0.000000212 0.000000299 12 6 0.000000506 0.000000717 0.000000219 13 6 -0.000000076 -0.000000471 0.000000174 14 6 0.000000084 0.000000810 -0.000000107 15 6 -0.000000457 0.000000519 -0.000000268 16 6 0.000000219 -0.000000006 -0.000000168 17 6 0.000000134 -0.000000112 -0.000000071 18 6 -0.000000447 -0.000000260 0.000000563 19 6 -0.000000766 -0.000001154 -0.000001046 20 6 -0.000000199 -0.000000441 -0.000000748 21 6 -0.000000078 -0.000000764 -0.000000211 22 6 -0.000000390 -0.000000920 -0.000000425 23 6 -0.000000082 -0.000001264 -0.000000600 24 6 -0.000000367 -0.000001006 -0.000000360 25 6 -0.000000583 -0.000000441 -0.000000388 26 6 0.000000206 0.000000564 0.000000032 27 6 -0.000000205 0.000000481 0.000000310 28 6 0.000000108 0.000000707 -0.000000187 29 6 0.000000215 0.000000851 0.000000486 30 6 0.000000062 0.000000981 0.000000567 31 6 0.000000493 0.000000592 0.000000004 32 1 0.000000485 -0.000000823 0.000000474 33 1 0.000000529 0.000000290 0.000000642 34 1 -0.000000173 -0.000000006 -0.000000086 35 1 0.000000240 0.000000641 0.000000190 36 1 -0.000000259 0.000000015 -0.000000136 37 1 -0.000000102 -0.000000607 -0.000000235 38 1 -0.000000197 -0.000001091 -0.000000533 39 1 -0.000000555 -0.000000999 -0.000000684 40 1 -0.000000331 -0.000000530 -0.000000481 41 1 -0.000000069 0.000000222 -0.000000002 42 1 0.000000214 0.000001058 0.000000335 43 1 0.000000334 0.000001143 0.000000576 44 1 0.000000371 0.000000283 0.000000549 45 1 0.000000276 0.000000019 0.000000254 46 1 -0.000000318 0.000000488 -0.000000245 47 1 -0.000000335 0.000000804 -0.000000226 48 1 -0.000000283 0.000000861 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000131 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 36 118 DE= 5.64D-11 DEPred=-4.58D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00245 0.00286 0.00332 0.00423 0.00542 Eigenvalues --- 0.00838 0.00985 0.01190 0.01477 0.01652 Eigenvalues --- 0.01815 0.01908 0.02026 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02240 0.02261 0.02264 0.02272 Eigenvalues --- 0.02288 0.02297 0.02311 0.02341 0.02453 Eigenvalues --- 0.02534 0.02568 0.02880 0.03315 0.04415 Eigenvalues --- 0.04788 0.04838 0.05187 0.05411 0.05530 Eigenvalues --- 0.05611 0.05932 0.06236 0.06725 0.07028 Eigenvalues --- 0.07247 0.08407 0.08577 0.09624 0.12613 Eigenvalues --- 0.14980 0.15370 0.15640 0.15900 0.15943 Eigenvalues --- 0.15975 0.15997 0.15999 0.16003 0.16014 Eigenvalues --- 0.16028 0.16037 0.16248 0.17215 0.17550 Eigenvalues --- 0.18965 0.19329 0.20669 0.21507 0.22026 Eigenvalues --- 0.22289 0.22559 0.23050 0.23272 0.23404 Eigenvalues --- 0.23803 0.24119 0.24565 0.24796 0.24957 Eigenvalues --- 0.24997 0.25191 0.25729 0.25941 0.26798 Eigenvalues --- 0.27412 0.29137 0.29603 0.30367 0.30685 Eigenvalues --- 0.32928 0.33704 0.34152 0.34541 0.34687 Eigenvalues --- 0.34726 0.34916 0.34996 0.35183 0.35495 Eigenvalues --- 0.35536 0.35565 0.35596 0.35608 0.35658 Eigenvalues --- 0.35813 0.36060 0.36078 0.36371 0.36456 Eigenvalues --- 0.38646 0.40376 0.40398 0.42216 0.42696 Eigenvalues --- 0.43272 0.43595 0.45714 0.45923 0.46120 Eigenvalues --- 0.46826 0.47231 0.47471 0.47639 0.47794 Eigenvalues --- 0.48407 0.48869 0.49862 0.51067 0.52161 Eigenvalues --- 0.52447 0.53017 0.54017 0.55508 0.59846 Eigenvalues --- 0.63476 0.67245 1.30413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.34727683D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49328 0.50672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 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Maximum Force 0.000001 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=-4.451479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977018 7.926746 6.671592 2 9 0 -1.995468 10.816304 2.821821 3 9 0 2.361774 9.384828 -0.060052 4 8 0 1.085292 8.420436 4.463552 5 7 0 1.126591 11.194104 5.091347 6 7 0 2.136244 10.915678 5.946923 7 7 0 2.712333 12.610407 4.572617 8 7 0 -0.491015 7.381830 6.489713 9 7 0 3.766947 4.254442 11.993173 10 6 0 3.059198 11.788179 5.596783 11 6 0 1.491648 12.203723 4.282781 12 6 0 -0.102512 10.427938 5.113347 13 6 0 -0.055459 9.191602 4.176692 14 6 0 -1.349972 8.337174 4.372017 15 6 0 -1.364813 7.114937 3.443278 16 6 0 -1.476355 7.878742 5.801885 17 6 0 -2.193037 7.230499 8.033378 18 6 0 -0.873616 7.014392 7.765432 19 6 0 2.984415 4.723179 11.280996 20 6 0 0.121737 6.432066 8.682925 21 6 0 -0.114327 6.373239 10.060589 22 6 0 0.817866 5.811668 10.914936 23 6 0 2.013775 5.303442 10.398946 24 6 0 2.264837 5.364358 9.025754 25 6 0 1.323521 5.925099 8.179367 26 6 0 0.066494 9.650690 2.727066 27 6 0 1.175787 9.299303 1.962187 28 6 0 1.278317 9.739978 0.654531 29 6 0 0.313158 10.529156 0.055915 30 6 0 -0.798745 10.887128 0.807614 31 6 0 -0.898473 10.445641 2.113515 32 1 0 4.014116 11.838634 6.100864 33 1 0 0.844493 12.606662 3.517227 34 1 0 0.922076 7.982242 5.321106 35 1 0 -2.207827 8.970854 4.138296 36 1 0 -2.743230 7.005178 8.934106 37 1 0 -1.027565 6.784297 10.475242 38 1 0 0.628395 5.772065 11.981170 39 1 0 3.192636 4.970609 8.627380 40 1 0 1.512966 5.967310 7.114080 41 1 0 1.952781 8.684015 2.394451 42 1 0 0.432509 10.852798 -0.970795 43 1 0 -1.588971 11.502885 0.395272 44 1 0 -0.928840 11.082247 4.836467 45 1 0 -0.243748 10.104471 6.143914 46 1 0 -0.480504 6.499506 3.616460 47 1 0 -2.253845 6.508290 3.627323 48 1 0 -1.373926 7.424039 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912608 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649896 4.233975 4.798171 0.000000 5 N 5.478358 3.878238 5.597862 2.844128 0.000000 6 N 5.966934 5.181427 6.203073 3.087252 1.352380 7 N 7.662316 5.333619 5.655871 4.496111 2.188510 8 N 2.551514 5.245228 7.419557 2.769256 4.370985 9 N 9.342703 12.664010 13.174809 9.013433 10.137336 10 C 7.245812 5.847615 6.185650 4.064752 2.084073 11 C 6.630831 4.027321 5.250093 3.809339 1.344015 12 C 4.116657 2.997533 5.824504 2.421399 1.448513 13 C 4.044737 2.870360 4.881634 1.406520 2.498769 14 C 2.846713 2.994304 5.875191 2.438406 3.848746 15 C 3.698682 3.805792 5.595818 2.957753 5.055970 16 C 1.735132 4.216578 7.166718 2.940512 4.274555 17 C 1.718676 6.329088 9.533680 4.990697 5.948583 18 C 2.540310 6.336590 8.793459 4.088606 5.349912 19 C 8.188292 11.553486 12.277541 7.984605 9.145279 20 C 3.985199 7.619490 9.496116 4.762895 6.048650 21 C 4.700392 8.699384 10.845650 6.079221 7.033775 22 C 6.072946 9.922689 11.644805 6.964019 7.936002 23 C 6.758912 10.192080 11.232517 6.768060 7.978571 24 C 6.291657 9.293153 9.936068 5.616461 7.124682 25 C 4.977410 7.977648 8.996428 4.482270 6.110406 26 C 5.272024 2.370511 3.620362 2.359418 3.015917 27 C 6.427145 3.618994 2.345918 2.652814 3.658461 28 C 7.589513 4.071031 1.345600 4.035726 4.671492 29 C 7.833580 3.614200 2.349418 4.946731 5.143870 30 C 6.920619 2.343969 3.605362 4.795836 4.706540 31 C 5.607250 1.357382 4.059424 3.682316 3.678119 32 H 8.031472 6.921877 6.834346 4.789872 3.126075 33 H 6.815832 3.428462 5.047700 4.298604 2.133718 34 H 4.126721 4.773929 5.744287 0.976756 3.226558 35 H 2.845946 2.276815 6.219224 3.354606 4.119404 36 H 2.454162 7.241812 10.612194 6.053626 6.876729 37 H 4.424173 8.704525 11.368500 6.578870 7.285130 38 H 6.770028 10.780663 12.690457 7.983559 8.781593 39 H 7.115369 9.736174 9.779935 5.803419 7.450098 40 H 4.918856 7.365143 7.991750 3.636762 5.617839 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865254 4.503370 2.589682 5.989543 6.111285 43 H 7.355789 2.554364 4.505760 5.762298 5.433483 44 H 4.185678 2.295042 6.138833 3.358725 2.074192 45 H 3.534359 3.822503 6.767261 2.725058 2.042799 46 H 4.195644 4.643416 5.469951 2.619018 5.176611 47 H 3.435486 4.390282 6.570780 3.937692 5.960500 48 H 4.593111 3.474829 4.882228 3.363349 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436800 6.424541 0.000000 9 N 9.142669 11.224928 7.628818 0.000000 10 C 1.317460 1.358414 5.728635 9.908174 0.000000 11 C 2.200894 1.318890 5.661462 11.305671 2.087221 12 C 2.438189 3.602627 3.365128 10.020816 3.475684 13 C 3.302986 4.416521 2.969015 10.004184 4.296505 14 C 4.613319 5.899414 2.476919 10.046571 5.731516 15 C 5.742062 6.935325 3.180490 10.373914 6.785916 16 C 4.721746 6.437769 1.300355 8.885933 5.991412 17 C 6.056113 8.061199 2.302755 7.749729 7.368543 18 C 5.252263 7.373499 1.381613 6.857546 6.554321 19 C 8.216980 10.357835 6.488716 1.157267 9.068082 20 C 5.625541 7.859880 2.467326 5.383989 6.844041 21 C 6.528481 8.775541 3.729653 4.825812 7.701845 22 C 7.243631 9.488776 4.874545 3.504942 8.308130 23 C 7.164684 9.371544 5.086823 2.591442 8.136676 24 C 6.349243 8.516802 4.253989 3.506255 7.324912 25 C 5.527223 7.722097 2.875680 4.827685 6.637622 26 C 4.031320 4.377951 4.429001 11.343438 4.664806 27 C 4.406049 4.487620 5.191669 11.523256 4.790828 28 C 5.488873 5.064304 6.537641 12.839361 5.638485 29 C 6.178755 5.521616 7.207365 13.921164 6.310870 30 C 5.918401 5.428868 6.683417 13.782409 6.215445 31 C 4.911767 4.875583 5.357618 12.558054 5.440470 32 H 2.098082 2.150770 6.349056 9.607308 1.080977 33 H 3.229779 2.145388 6.157769 12.253243 3.146329 34 H 3.235877 5.018483 1.929498 8.155137 4.373608 35 H 5.091603 6.135386 3.316866 10.938078 6.148663 36 H 6.929973 8.955688 3.345055 7.701093 8.226967 37 H 6.898092 9.097878 4.065633 5.629531 8.095668 38 H 8.071091 10.295261 5.830998 3.486234 9.102903 39 H 6.606410 8.662466 4.894169 3.488738 7.462010 40 H 5.122214 7.213062 2.531134 5.640912 6.210922 41 H 4.199290 4.553887 4.943581 10.726032 4.595098 42 H 7.124710 6.246296 8.280078 14.923848 7.134950 43 H 6.711399 6.097380 7.438468 14.687991 6.981589 44 H 3.264292 3.957656 4.076518 10.949327 4.120785 45 H 2.522146 4.181759 2.755629 9.193603 3.747490 46 H 5.637464 6.960716 3.005693 9.656628 6.664926 47 H 6.639163 7.924162 3.473314 10.550697 7.744961 48 H 6.092321 6.951994 4.187295 11.338683 6.995595 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387870 1.551793 0.000000 14 C 4.799267 2.544999 1.563318 0.000000 15 C 5.895751 3.918994 2.562195 1.535135 0.000000 16 C 5.460969 2.976563 2.526619 1.506870 2.481707 17 C 7.237184 4.808377 4.825888 3.916766 4.665654 18 C 6.682252 4.390951 4.276527 3.673137 4.351137 19 C 10.351904 8.950602 8.926296 8.920867 9.277182 20 C 7.385793 5.362757 5.287019 4.937539 5.489084 21 C 8.364016 6.396555 6.524330 6.143592 6.775148 22 C 9.235683 7.470976 7.588846 7.340811 7.892292 23 C 9.235473 7.660070 7.623382 7.539376 7.942145 24 C 8.358859 6.822837 6.598861 6.600133 6.884978 25 C 7.391398 5.631127 5.347245 5.240380 5.574351 26 C 3.311992 2.515356 1.525467 2.537235 2.998607 27 C 3.731029 3.582970 2.536060 3.621109 3.663296 28 C 4.390871 4.718159 3.805955 4.763975 4.653396 29 C 4.696744 5.075495 4.348072 5.118546 5.093791 30 C 4.365330 4.385765 3.844213 4.417135 4.636442 31 C 3.675492 3.103685 2.557340 3.122549 3.616537 32 H 3.130745 4.462273 5.222131 6.634951 7.636030 33 H 1.080389 2.862037 3.592692 4.875947 5.919928 34 H 4.384454 2.659770 1.930754 2.487760 3.083556 35 H 4.915122 2.739739 2.163999 1.091829 2.153636 36 H 8.160507 5.769477 5.885367 4.952579 5.662267 37 H 8.605997 6.548416 6.812623 6.305928 7.047806 38 H 10.068597 8.329368 8.548145 8.270003 8.869712 39 H 8.607371 7.279345 6.940859 7.076522 7.227959 40 H 6.849055 5.148776 4.635112 4.618613 4.803483 41 H 4.020793 3.828563 2.732591 3.865131 3.816867 42 H 5.526919 6.122380 5.430866 6.168568 6.056898 43 H 5.009402 5.062145 4.689651 5.088550 5.347399 44 H 2.724526 1.089772 2.184637 2.815758 4.227363 45 H 3.298829 1.089333 2.176866 2.736182 4.181810 46 H 6.072187 4.220915 2.782428 2.168840 1.091215 47 H 6.848087 4.711702 3.512103 2.171721 1.091911 48 H 5.883358 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027460 2.501069 3.716758 1.398980 22 C 5.973236 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933552 3.763099 2.452553 2.418762 25 C 4.160342 3.753873 2.487029 3.717968 1.398167 26 C 3.869715 6.254579 5.763593 10.293898 6.770144 27 C 4.878026 7.244880 6.564947 10.538133 7.382438 28 C 6.127616 8.532009 7.913567 11.874376 8.759855 29 C 6.575958 8.988997 8.555621 12.916943 9.552386 30 C 5.869607 8.217460 7.963349 12.727855 9.094800 31 C 4.530673 6.859870 6.611978 11.483296 7.765742 32 H 6.776091 7.968579 7.066401 8.861362 7.144832 33 H 5.741012 7.650185 7.229981 11.269635 8.082848 34 H 2.448333 4.198270 3.183705 7.098945 3.787534 35 H 2.120210 4.266231 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820735 2.742283 2.723915 4.581859 2.158092 38 H 6.859419 5.066811 4.644552 2.672308 3.401577 39 H 6.183861 5.870725 4.631890 2.673248 3.401376 40 H 3.783050 4.021842 2.686338 4.590883 2.147741 41 H 4.900821 7.148287 6.294728 9.783821 6.925958 42 H 7.639239 10.054336 9.631250 13.935237 10.622323 43 H 6.509882 8.772619 8.658958 13.615405 9.865339 44 H 3.390317 5.162789 5.012916 9.863228 6.125612 45 H 2.567134 3.953418 3.546075 8.109805 4.479588 46 H 2.769494 4.793359 4.199240 8.596866 5.102579 47 H 2.685395 4.465266 4.391482 9.444823 5.586440 48 H 3.436861 5.699095 5.407456 10.257638 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034609 9.074352 9.030404 7.929617 6.722181 27 C 8.706915 9.614751 9.372728 8.158665 7.075338 28 C 10.087037 10.996343 10.732072 9.497192 8.436735 29 C 10.841950 11.850222 11.712321 10.532910 9.391945 30 C 10.318002 11.425047 11.449081 10.364572 9.136109 31 C 8.964113 10.093787 10.177021 9.143578 7.884612 32 H 7.911637 8.349588 8.073636 7.316502 6.821244 33 H 9.087930 10.044837 10.102588 9.209354 8.161390 34 H 5.111333 6.001099 5.843991 4.730829 3.544382 35 H 6.797346 8.065862 8.394496 7.543128 6.170680 36 H 2.929068 4.246123 5.260299 5.270808 4.274887 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269358 9.062951 8.689299 7.422377 6.439940 42 H 11.918763 12.916350 12.750167 11.550385 10.430799 43 H 11.041114 12.200252 12.307979 11.270252 10.009317 44 H 7.080229 8.232726 8.543696 7.774571 6.545554 45 H 5.411024 6.505216 6.800851 6.088240 4.905767 46 H 6.455760 7.444907 7.324896 6.171379 4.940098 47 H 6.781053 7.939143 8.094387 7.132329 5.818828 48 H 7.837397 8.942189 8.944728 7.837488 6.554494 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635010 5.624319 6.446045 7.207859 7.217166 33 H 3.157120 3.669677 4.074446 4.071735 3.605416 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761572 4.036356 4.988122 5.044749 4.092806 36 H 7.308941 8.320418 9.602256 10.029067 9.213600 37 H 8.333511 9.146153 10.511874 11.152752 10.504695 38 H 10.049772 10.635840 12.019130 12.842936 12.371296 39 H 8.154117 8.199395 9.485664 10.614087 10.587023 40 H 5.908084 6.144744 7.484241 8.489268 8.325871 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736717 3.983696 4.915468 4.970125 4.035673 45 H 3.460783 4.488900 5.708140 6.128151 5.421870 46 H 3.319667 3.649491 4.729390 5.435573 5.219399 47 H 4.008630 4.724913 5.635376 5.959179 5.407615 48 H 2.672428 3.194764 3.928535 4.238824 3.853473 31 32 33 34 35 31 C 0.000000 32 H 6.478650 0.000000 33 H 3.111004 4.160716 0.000000 34 H 4.435242 5.004048 4.964399 0.000000 35 H 2.826507 7.126599 4.787638 3.488938 0.000000 36 H 7.858777 8.777885 8.578516 5.238596 5.210598 37 H 9.129106 8.372577 9.263827 5.639263 6.806683 38 H 11.024712 9.101888 10.881027 7.023360 8.932362 39 H 9.441588 7.363958 9.483498 5.015657 8.082007 40 H 7.132751 6.461796 7.580580 2.761133 5.632128 41 H 3.363317 5.285662 4.228012 3.181217 4.520390 42 H 3.383823 7.988000 4.836126 6.933093 6.051106 43 H 2.132349 8.003818 4.109340 6.554703 4.561183 44 H 2.796544 5.157872 2.684948 3.642911 2.565391 45 H 4.097460 4.597671 3.787441 2.557346 3.027408 46 H 4.243292 7.408114 6.250025 2.659239 3.059987 47 H 4.430732 8.591758 6.841195 3.889461 2.515438 48 H 3.071868 7.889227 5.747727 3.759643 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316763 0.000000 38 H 4.708824 2.456551 0.000000 39 H 6.282360 4.951177 4.297158 0.000000 40 H 4.743929 4.291756 4.950672 2.470785 0.000000 41 H 8.224238 8.819896 10.106366 7.360436 5.463407 42 H 11.090381 12.235043 13.914224 11.590660 9.507922 43 H 9.719741 11.143879 13.114574 11.545648 9.241590 44 H 6.058476 7.090691 9.037135 8.289132 6.108397 45 H 4.861912 5.513468 7.321471 6.658294 4.598192 46 H 5.801120 6.886456 8.469192 6.398343 4.060850 47 H 5.352414 6.962322 8.867700 7.551767 5.161298 48 H 6.692317 8.111155 9.929699 8.105136 5.719192 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474226 5.969105 4.509648 0.000000 45 H 4.571751 7.185847 6.067295 1.770541 0.000000 46 H 3.490882 6.389652 6.052979 4.763501 4.409065 47 H 4.893818 6.872695 5.986166 4.913120 4.827653 48 H 3.557320 5.134212 4.548544 4.419579 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724439 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4755156786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000006 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1615 1398. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000126 0.000000343 -0.000000009 2 9 0.000000288 0.000000828 0.000000454 3 9 -0.000000026 0.000000577 0.000000058 4 8 -0.000000059 0.000000070 -0.000000056 5 7 0.000000509 -0.000000181 0.000000571 6 7 0.000000230 -0.000000228 0.000000196 7 7 0.000000931 -0.000000240 0.000000526 8 7 -0.000000204 0.000000013 -0.000000113 9 7 -0.000000564 -0.000001602 -0.000000896 10 6 0.000000516 -0.000000498 0.000000566 11 6 0.000000340 -0.000000137 0.000000582 12 6 0.000000400 0.000000267 0.000000362 13 6 0.000000086 0.000000332 0.000000067 14 6 -0.000000092 0.000000445 -0.000000001 15 6 -0.000000299 0.000000595 -0.000000187 16 6 0.000000001 0.000000181 0.000000065 17 6 -0.000000122 -0.000000036 -0.000000109 18 6 -0.000000095 -0.000000160 -0.000000361 19 6 -0.000000171 -0.000001565 -0.000000491 20 6 -0.000000243 -0.000000508 -0.000000320 21 6 -0.000000205 -0.000000694 -0.000000366 22 6 -0.000000419 -0.000000929 -0.000000410 23 6 -0.000000455 -0.000001049 -0.000000662 24 6 -0.000000367 -0.000000895 -0.000000753 25 6 -0.000000384 -0.000000582 -0.000000484 26 6 0.000000140 0.000000493 0.000000137 27 6 -0.000000073 0.000000476 0.000000138 28 6 0.000000031 0.000000624 0.000000222 29 6 0.000000163 0.000000894 0.000000323 30 6 0.000000207 0.000000977 0.000000434 31 6 0.000000259 0.000000698 0.000000432 32 1 0.000000573 -0.000000704 0.000000422 33 1 0.000000604 0.000000250 0.000000602 34 1 -0.000000107 -0.000000095 -0.000000087 35 1 0.000000026 0.000000639 0.000000156 36 1 -0.000000154 -0.000000078 -0.000000142 37 1 -0.000000115 -0.000000635 -0.000000246 38 1 -0.000000227 -0.000001162 -0.000000451 39 1 -0.000000448 -0.000000992 -0.000000674 40 1 -0.000000359 -0.000000459 -0.000000437 41 1 -0.000000082 0.000000243 -0.000000042 42 1 0.000000168 0.000001056 0.000000369 43 1 0.000000316 0.000001173 0.000000550 44 1 0.000000414 0.000000287 0.000000485 45 1 0.000000282 -0.000000019 0.000000250 46 1 -0.000000408 0.000000447 -0.000000308 47 1 -0.000000391 0.000000741 -0.000000247 48 1 -0.000000287 0.000000800 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001602 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000060 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 36 119 DE= -3.50D-11 DEPred=-4.45D-11 R= 7.87D-01 Trust test= 7.87D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00198 0.00281 0.00377 0.00483 0.00556 Eigenvalues --- 0.00840 0.00987 0.01181 0.01485 0.01654 Eigenvalues --- 0.01815 0.01908 0.02026 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02240 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02313 0.02342 0.02454 Eigenvalues --- 0.02537 0.02564 0.02862 0.03316 0.04427 Eigenvalues --- 0.04768 0.04829 0.05182 0.05392 0.05535 Eigenvalues --- 0.05611 0.05947 0.06370 0.06727 0.07009 Eigenvalues --- 0.07280 0.08408 0.08574 0.09628 0.12576 Eigenvalues --- 0.14985 0.15307 0.15646 0.15899 0.15943 Eigenvalues --- 0.15974 0.15997 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16034 0.16248 0.17210 0.17544 Eigenvalues --- 0.18968 0.19313 0.20769 0.21486 0.22025 Eigenvalues --- 0.22224 0.22650 0.23056 0.23247 0.23395 Eigenvalues --- 0.23817 0.24120 0.24562 0.24792 0.24961 Eigenvalues --- 0.24997 0.25192 0.25731 0.25949 0.26759 Eigenvalues --- 0.27327 0.29137 0.29601 0.30355 0.30660 Eigenvalues --- 0.32915 0.33704 0.34154 0.34536 0.34686 Eigenvalues --- 0.34725 0.34904 0.35003 0.35170 0.35496 Eigenvalues --- 0.35536 0.35565 0.35596 0.35608 0.35654 Eigenvalues --- 0.35812 0.36058 0.36078 0.36370 0.36452 Eigenvalues --- 0.38565 0.40335 0.40415 0.42260 0.42668 Eigenvalues --- 0.43233 0.43609 0.45560 0.45930 0.46119 Eigenvalues --- 0.46810 0.47238 0.47451 0.47658 0.47784 Eigenvalues --- 0.48398 0.48858 0.49839 0.51029 0.52206 Eigenvalues --- 0.52452 0.53014 0.54007 0.55505 0.59827 Eigenvalues --- 0.63445 0.67249 1.30331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.30910533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59817 0.40183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 -0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 -0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 -0.00000 0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 -0.00000 0.00000 0.00000 2.49234 R13 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3.14084 D97 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D98 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D99 3.13812 0.00000 0.00000 -0.00000 0.00000 3.13812 D100 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.12619 -0.00000 -0.00000 0.00000 0.00000 -3.12619 D102 0.01442 -0.00000 -0.00000 0.00000 0.00000 0.01442 D103 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D104 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 -0.00000 0.00000 -0.00000 -0.01244 D106 3.12601 0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 -0.00000 0.00000 -3.14067 D113 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D115 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 0.00000 -0.00378 D124 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.176006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977021 7.926737 6.671590 2 9 0 -1.995471 10.816305 2.821820 3 9 0 2.361770 9.384826 -0.060053 4 8 0 1.085289 8.420438 4.463551 5 7 0 1.126593 11.194100 5.091350 6 7 0 2.136236 10.915675 5.946939 7 7 0 2.712351 12.610388 4.572622 8 7 0 -0.491016 7.381834 6.489713 9 7 0 3.766953 4.254454 11.993173 10 6 0 3.059200 11.788168 5.596799 11 6 0 1.491665 12.203709 4.282778 12 6 0 -0.102514 10.427941 5.113346 13 6 0 -0.055461 9.191604 4.176692 14 6 0 -1.349975 8.337177 4.372017 15 6 0 -1.364819 7.114941 3.443277 16 6 0 -1.476357 7.878743 5.801885 17 6 0 -2.193039 7.230491 8.033376 18 6 0 -0.873617 7.014391 7.765431 19 6 0 2.984420 4.723189 11.280996 20 6 0 0.121738 6.432068 8.682924 21 6 0 -0.114329 6.373234 10.060587 22 6 0 0.817866 5.811665 10.914935 23 6 0 2.013778 5.303449 10.398945 24 6 0 2.264844 5.364373 9.025754 25 6 0 1.323526 5.925111 8.179367 26 6 0 0.066491 9.650691 2.727065 27 6 0 1.175783 9.299303 1.962186 28 6 0 1.278314 9.739977 0.654530 29 6 0 0.313155 10.529155 0.055914 30 6 0 -0.798748 10.887129 0.807613 31 6 0 -0.898475 10.445642 2.113514 32 1 0 4.014113 11.838620 6.100890 33 1 0 0.844520 12.606644 3.517214 34 1 0 0.922073 7.982245 5.321106 35 1 0 -2.207830 8.970858 4.138298 36 1 0 -2.743232 7.005165 8.934101 37 1 0 -1.027571 6.784284 10.475239 38 1 0 0.628392 5.772056 11.981168 39 1 0 3.192646 4.970631 8.627381 40 1 0 1.512974 5.967327 7.114081 41 1 0 1.952777 8.684014 2.394451 42 1 0 0.432506 10.852796 -0.970797 43 1 0 -1.588974 11.502885 0.395270 44 1 0 -0.928838 11.082254 4.836462 45 1 0 -0.243755 10.104476 6.143912 46 1 0 -0.480509 6.499509 3.616456 47 1 0 -2.253850 6.508294 3.627323 48 1 0 -1.373933 7.424044 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912614 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649897 4.233975 4.798171 0.000000 5 N 5.478364 3.878245 5.597865 2.844123 0.000000 6 N 5.966932 5.181433 6.203089 3.087254 1.352380 7 N 7.662324 5.333631 5.655867 4.496098 2.188510 8 N 2.551514 5.245228 7.419555 2.769254 4.370979 9 N 9.342703 12.664009 13.174806 9.013431 10.137324 10 C 7.245812 5.847625 6.185663 4.064748 2.084073 11 C 6.630842 4.027332 5.250082 3.809325 1.344015 12 C 4.116666 2.997533 5.824503 2.421399 1.448513 13 C 4.044740 2.870360 4.881634 1.406520 2.498769 14 C 2.846713 2.994303 5.875191 2.438406 3.848746 15 C 3.698677 3.805789 5.595817 2.957755 5.055969 16 C 1.735132 4.216579 7.166717 2.940511 4.274554 17 C 1.718676 6.329093 9.533679 4.990697 5.948586 18 C 2.540310 6.336592 8.793457 4.088605 5.349909 19 C 8.188292 11.553486 12.277538 7.984604 9.145268 20 C 3.985199 7.619491 9.496113 4.762893 6.048643 21 C 4.700392 8.699387 10.845650 6.079222 7.033773 22 C 6.072946 9.922691 11.644805 6.964019 7.935997 23 C 6.758912 10.192080 11.232514 6.768058 7.978561 24 C 6.291657 9.293151 9.936062 5.616456 7.124667 25 C 4.977410 7.977646 8.996422 4.482265 6.110391 26 C 5.272026 2.370511 3.620361 2.359418 3.015920 27 C 6.427146 3.618994 2.345918 2.652814 3.658463 28 C 7.589514 4.071031 1.345600 4.035726 4.671496 29 C 7.833582 3.614200 2.349418 4.946731 5.143875 30 C 6.920623 2.343969 3.605362 4.795836 4.706546 31 C 5.607254 1.357382 4.059424 3.682316 3.678125 32 H 8.031469 6.921887 6.834366 4.789870 3.126075 33 H 6.815849 3.428474 5.047672 4.298586 2.133718 34 H 4.126721 4.773929 5.744287 0.976757 3.226551 35 H 2.845947 2.276815 6.219225 3.354606 4.119404 36 H 2.454162 7.241818 10.612194 6.053626 6.876734 37 H 4.424173 8.704531 11.368502 6.578873 7.285133 38 H 6.770028 10.780666 12.690457 7.983561 8.781592 39 H 7.115369 9.736170 9.779927 5.803413 7.450078 40 H 4.918856 7.365139 7.991743 3.636754 5.617819 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865256 4.503370 2.589682 5.989543 6.111290 43 H 7.355793 2.554364 4.505760 5.762298 5.433491 44 H 4.185694 2.295042 6.138829 3.358725 2.074193 45 H 3.534365 3.822500 6.767263 2.725060 2.042798 46 H 4.195640 4.643413 5.469948 2.619020 5.176609 47 H 3.435479 4.390280 6.570779 3.937693 5.960499 48 H 4.593106 3.474825 4.882228 3.363352 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436789 6.424529 0.000000 9 N 9.142650 11.224900 7.628818 0.000000 10 C 1.317460 1.358414 5.728621 9.908146 0.000000 11 C 2.200894 1.318890 5.661454 11.305652 2.087221 12 C 2.438189 3.602627 3.365128 10.020815 3.475684 13 C 3.302989 4.416517 2.969014 10.004183 4.296506 14 C 4.613318 5.899412 2.476919 10.046571 5.731514 15 C 5.742063 6.935320 3.180493 10.373918 6.785915 16 C 4.721741 6.437766 1.300355 8.885934 5.991406 17 C 6.056107 8.061201 2.302755 7.749729 7.368537 18 C 5.252252 7.373491 1.381613 6.857547 6.554308 19 C 8.216962 10.357809 6.488716 1.157267 9.068054 20 C 5.625527 7.859866 2.467326 5.383990 6.844023 21 C 6.528471 8.775533 3.729653 4.825813 7.701831 22 C 7.243618 9.488763 4.874545 3.504942 8.308112 23 C 7.164666 9.371520 5.086823 2.591443 8.136651 24 C 6.349221 8.516771 4.253988 3.506255 7.324881 25 C 5.527203 7.722070 2.875680 4.827685 6.637594 26 C 4.031330 4.377952 4.429000 11.343436 4.664814 27 C 4.406063 4.487616 5.191667 11.523253 4.790837 28 C 5.488888 5.064303 6.537639 12.839358 5.638499 29 C 6.178770 5.521623 7.207364 13.921162 6.310886 30 C 5.918413 5.428879 6.683416 13.782407 6.215459 31 C 4.911777 4.875592 5.357617 12.558053 5.440481 32 H 2.098082 2.150770 6.349040 9.607272 1.080977 33 H 3.229779 2.145388 6.157763 12.253227 3.146329 34 H 3.235873 5.018468 1.929496 8.155135 4.373598 35 H 5.091602 6.135388 3.316866 10.938078 6.148663 36 H 6.929967 8.955691 3.345055 7.701093 8.226963 37 H 6.898085 9.097878 4.065633 5.629532 8.095661 38 H 8.071080 10.295252 5.830998 3.486234 9.102889 39 H 6.606385 8.662427 4.894169 3.488738 7.461973 40 H 5.122190 7.213028 2.531134 5.640913 6.210889 41 H 4.199302 4.553876 4.943579 10.726029 4.595103 42 H 7.124725 6.246304 8.280077 14.923845 7.134967 43 H 6.711410 6.097395 7.438468 14.687990 6.981605 44 H 3.264290 3.957658 4.076522 10.949329 4.120786 45 H 2.522143 4.181759 2.755630 9.193605 3.747488 46 H 5.637467 6.960707 3.005697 9.656634 6.664923 47 H 6.639163 7.924158 3.473317 10.550702 7.744959 48 H 6.092326 6.951991 4.187298 11.338688 6.995598 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387865 1.551794 0.000000 14 C 4.799266 2.544999 1.563318 0.000000 15 C 5.895746 3.918994 2.562195 1.535135 0.000000 16 C 5.460968 2.976566 2.526619 1.506870 2.481706 17 C 7.237190 4.808384 4.825890 3.916766 4.665652 18 C 6.682249 4.390954 4.276527 3.673137 4.351138 19 C 10.351886 8.950601 8.926295 8.920867 9.277186 20 C 7.385785 5.362758 5.287019 4.937540 5.489086 21 C 8.364015 6.396561 6.524332 6.143592 6.775149 22 C 9.235677 7.470979 7.588848 7.340812 7.892294 23 C 9.235458 7.660070 7.623381 7.539377 7.942149 24 C 8.358837 6.822833 6.598858 6.600133 6.884983 25 C 7.391378 5.631123 5.347242 5.240380 5.574355 26 C 3.311988 2.515356 1.525467 2.537235 2.998606 27 C 3.731019 3.582970 2.536060 3.621108 3.663295 28 C 4.390863 4.718159 3.805955 4.763975 4.653394 29 C 4.696743 5.075494 4.348072 5.118546 5.093789 30 C 4.365334 4.385765 3.844213 4.417135 4.636439 31 C 3.675496 3.103685 2.557339 3.122549 3.616534 32 H 3.130745 4.462272 5.222133 6.634949 7.636030 33 H 1.080389 2.862038 3.592684 4.875946 5.919920 34 H 4.384440 2.659769 1.930754 2.487761 3.083559 35 H 4.915126 2.739738 2.163999 1.091829 2.153636 36 H 8.160516 5.769485 5.885370 4.952579 5.662263 37 H 8.606003 6.548425 6.812627 6.305929 7.047805 38 H 10.068595 8.329374 8.548147 8.270004 8.869713 39 H 8.607342 7.279337 6.940854 7.076522 7.227965 40 H 6.849029 5.148769 4.635106 4.618612 4.803489 41 H 4.020778 3.828563 2.732591 3.865131 3.816867 42 H 5.526918 6.122380 5.430866 6.168568 6.056896 43 H 5.009411 5.062144 4.689651 5.088550 5.347397 44 H 2.724530 1.089771 2.184637 2.815761 4.227365 45 H 3.298831 1.089333 2.176866 2.736180 4.181810 46 H 6.072178 4.220916 2.782428 2.168840 1.091215 47 H 6.848084 4.711702 3.512103 2.171721 1.091911 48 H 5.883353 4.244956 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717862 3.027460 2.501069 3.716758 1.398980 22 C 5.973236 4.402499 3.771875 2.452089 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933552 3.763099 2.452554 2.418762 25 C 4.160342 3.753873 2.487029 3.717968 1.398167 26 C 3.869716 6.254580 5.763593 10.293897 6.770143 27 C 4.878025 7.244880 6.564946 10.538131 7.382436 28 C 6.127616 8.532009 7.913567 11.874373 8.759854 29 C 6.575958 8.988998 8.555621 12.916941 9.552385 30 C 5.869608 8.217463 7.963350 12.727854 9.094800 31 C 4.530674 6.859873 6.611979 11.483295 7.765743 32 H 6.776083 7.968569 7.066385 8.861328 7.144809 33 H 5.741015 7.650197 7.229982 11.269620 8.082844 34 H 2.448332 4.198269 3.183703 7.098943 3.787532 35 H 2.120210 4.266231 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820735 2.742282 2.723915 4.581859 2.158092 38 H 6.859420 5.066811 4.644553 2.672308 3.401577 39 H 6.183861 5.870725 4.631891 2.673248 3.401377 40 H 3.783050 4.021842 2.686339 4.590884 2.147741 41 H 4.900820 7.148286 6.294726 9.783818 6.925956 42 H 7.639239 10.054337 9.631250 13.935234 10.622322 43 H 6.509883 8.772622 8.658960 13.615404 9.865339 44 H 3.390325 5.162803 5.012925 9.863230 6.125619 45 H 2.567134 3.953425 3.546079 8.109808 4.479592 46 H 2.769494 4.793357 4.199241 8.596872 5.102582 47 H 2.685394 4.465262 4.391481 9.444828 5.586441 48 H 3.436861 5.699092 5.407457 10.257642 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034611 9.074353 9.030403 7.929613 6.722178 27 C 8.706916 9.614751 9.372726 8.158660 7.075333 28 C 10.087038 10.996343 10.732069 9.497187 8.436730 29 C 10.841951 11.850223 11.712319 10.532906 9.391941 30 C 10.318004 11.425048 11.449080 10.364569 9.136105 31 C 8.964116 10.093789 10.177020 9.143575 7.884609 32 H 7.911618 8.349564 8.073604 7.316465 6.821211 33 H 9.087933 10.044836 10.102576 9.209334 8.161373 34 H 5.111333 6.001099 5.843989 4.730825 3.544378 35 H 6.797346 8.065862 8.394496 7.543128 6.170679 36 H 2.929068 4.246123 5.260299 5.270808 4.274888 37 H 1.083932 2.131890 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269358 9.062950 8.689296 7.422371 6.439935 42 H 11.918764 12.916351 12.750164 11.550380 10.430795 43 H 11.041116 12.200254 12.307979 11.270249 10.009315 44 H 7.080239 8.232734 8.543699 7.774570 6.545554 45 H 5.411031 6.505222 6.800854 6.088240 4.905766 46 H 6.455762 7.444911 7.324901 6.171386 4.940104 47 H 6.781053 7.939144 8.094391 7.132336 5.818833 48 H 7.837398 8.942191 8.944732 7.837493 6.554498 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635020 5.624333 6.446064 7.207879 7.217184 33 H 3.157107 3.669653 4.074422 4.071720 3.605413 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761573 4.036357 4.988124 5.044751 4.092807 36 H 7.308943 8.320418 9.602257 10.029069 9.213603 37 H 8.333514 9.146156 10.511877 11.152755 10.504699 38 H 10.049774 10.635841 12.019132 12.842938 12.371299 39 H 8.154111 8.199388 9.485657 10.614080 10.587018 40 H 5.908078 6.144736 7.484234 8.489261 8.325866 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736715 3.983693 4.915464 4.970121 4.035669 45 H 3.460783 4.488901 5.708141 6.128150 5.421868 46 H 3.319664 3.649487 4.729386 5.435569 5.219395 47 H 4.008629 4.724912 5.635375 5.959178 5.407613 48 H 2.672427 3.194764 3.928534 4.238822 3.853470 31 32 33 34 35 31 C 0.000000 32 H 6.478663 0.000000 33 H 3.111002 4.160716 0.000000 34 H 4.435242 5.004038 4.964384 0.000000 35 H 2.826508 7.126598 4.787643 3.488937 0.000000 36 H 7.858780 8.777875 8.578532 5.238596 5.210599 37 H 9.129110 8.372564 9.263839 5.639265 6.806683 38 H 11.024714 9.101867 10.881031 7.023361 8.932362 39 H 9.441583 7.363915 9.483470 5.015653 8.082006 40 H 7.132746 6.461760 7.580555 2.761126 5.632127 41 H 3.363317 5.285672 4.227985 3.181217 4.520391 42 H 3.383823 7.988022 4.836111 6.933093 6.051108 43 H 2.132349 8.003836 4.109344 6.554703 4.561184 44 H 2.796541 5.157871 2.684955 3.642912 2.565394 45 H 4.097458 4.597668 3.787444 2.557348 3.027403 46 H 4.243289 7.408113 6.250012 2.659243 3.059987 47 H 4.430730 8.591756 6.841191 3.889463 2.515439 48 H 3.071865 7.889232 5.747717 3.759647 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316762 0.000000 38 H 4.708824 2.456551 0.000000 39 H 6.282361 4.951177 4.297158 0.000000 40 H 4.743930 4.291756 4.950672 2.470785 0.000000 41 H 8.224237 8.819898 10.106367 7.360428 5.463399 42 H 11.090382 12.235046 13.914226 11.590654 9.507916 43 H 9.719745 11.143884 13.114577 11.545643 9.241585 44 H 6.058492 7.090705 9.037145 8.289127 6.108393 45 H 4.861920 5.513477 7.321479 6.658291 4.598187 46 H 5.801117 6.886456 8.469194 6.398352 4.060858 47 H 5.352408 6.962319 8.867699 7.551775 5.161307 48 H 6.692314 8.111155 9.929700 8.105142 5.719198 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474224 5.969100 4.509644 0.000000 45 H 4.571753 7.185847 6.067293 1.770541 0.000000 46 H 3.490880 6.389647 6.052975 4.763503 4.409067 47 H 4.893817 6.872693 5.986165 4.913123 4.827652 48 H 3.557321 5.134209 4.548539 4.419578 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301518 0.0724440 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4757074183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3001 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3492 3343. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 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 -0.000000021 0.000000362 0.000000031 2 9 0.000000283 0.000000819 0.000000470 3 9 -0.000000042 0.000000583 0.000000083 4 8 -0.000000042 0.000000033 -0.000000033 5 7 0.000000414 0.000000049 0.000000279 6 7 0.000000569 -0.000000557 0.000000460 7 7 0.000000426 -0.000000279 0.000000660 8 7 -0.000000104 -0.000000096 -0.000000189 9 7 -0.000000442 -0.000001694 -0.000000781 10 6 0.000000553 -0.000000423 0.000000347 11 6 0.000000702 0.000000181 0.000000539 12 6 0.000000221 0.000000028 0.000000308 13 6 0.000000083 0.000000231 0.000000156 14 6 -0.000000070 0.000000444 0.000000033 15 6 -0.000000293 0.000000629 -0.000000173 16 6 -0.000000197 0.000000327 -0.000000147 17 6 -0.000000070 0.000000037 -0.000000163 18 6 -0.000000255 -0.000000239 -0.000000024 19 6 -0.000000557 -0.000001324 -0.000000836 20 6 -0.000000224 -0.000000486 -0.000000398 21 6 -0.000000185 -0.000000686 -0.000000341 22 6 -0.000000194 -0.000000995 -0.000000473 23 6 -0.000000345 -0.000001114 -0.000000586 24 6 -0.000000418 -0.000000942 -0.000000520 25 6 -0.000000337 -0.000000628 -0.000000435 26 6 0.000000055 0.000000504 0.000000260 27 6 0.000000076 0.000000424 0.000000065 28 6 0.000000026 0.000000667 0.000000142 29 6 0.000000138 0.000000901 0.000000346 30 6 0.000000256 0.000000956 0.000000416 31 6 0.000000179 0.000000805 0.000000307 32 1 0.000000569 -0.000000735 0.000000431 33 1 0.000000617 0.000000223 0.000000737 34 1 -0.000000085 -0.000000072 -0.000000136 35 1 0.000000020 0.000000631 0.000000168 36 1 -0.000000122 -0.000000051 -0.000000164 37 1 -0.000000114 -0.000000589 -0.000000234 38 1 -0.000000233 -0.000001111 -0.000000476 39 1 -0.000000500 -0.000001018 -0.000000694 40 1 -0.000000371 -0.000000490 -0.000000477 41 1 -0.000000071 0.000000235 -0.000000022 42 1 0.000000167 0.000001050 0.000000399 43 1 0.000000330 0.000001152 0.000000567 44 1 0.000000407 0.000000325 0.000000467 45 1 0.000000276 -0.000000017 0.000000318 46 1 -0.000000393 0.000000433 -0.000000312 47 1 -0.000000397 0.000000730 -0.000000249 48 1 -0.000000286 0.000000788 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001694 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000061 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 36 120 DE= 3.68D-11 DEPred=-1.18D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00261 0.00291 0.00333 0.00422 0.00545 Eigenvalues --- 0.00839 0.00985 0.01187 0.01477 0.01652 Eigenvalues --- 0.01815 0.01908 0.02027 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02240 0.02261 0.02264 0.02273 Eigenvalues --- 0.02289 0.02297 0.02311 0.02341 0.02452 Eigenvalues --- 0.02535 0.02570 0.02876 0.03315 0.04413 Eigenvalues --- 0.04781 0.04842 0.05192 0.05412 0.05531 Eigenvalues --- 0.05611 0.05934 0.06287 0.06725 0.07025 Eigenvalues --- 0.07249 0.08408 0.08575 0.09624 0.12631 Eigenvalues --- 0.14983 0.15346 0.15641 0.15900 0.15943 Eigenvalues --- 0.15975 0.15997 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16034 0.16248 0.17218 0.17548 Eigenvalues --- 0.18969 0.19339 0.20684 0.21502 0.22026 Eigenvalues --- 0.22276 0.22574 0.23049 0.23276 0.23389 Eigenvalues --- 0.23807 0.24122 0.24563 0.24795 0.24957 Eigenvalues --- 0.24997 0.25191 0.25729 0.25942 0.26783 Eigenvalues --- 0.27375 0.29138 0.29606 0.30367 0.30649 Eigenvalues --- 0.32929 0.33704 0.34153 0.34538 0.34686 Eigenvalues --- 0.34725 0.34917 0.34999 0.35179 0.35495 Eigenvalues --- 0.35536 0.35565 0.35596 0.35608 0.35657 Eigenvalues --- 0.35814 0.36058 0.36079 0.36371 0.36461 Eigenvalues --- 0.38586 0.40387 0.40395 0.42222 0.42689 Eigenvalues --- 0.43266 0.43588 0.45660 0.45925 0.46120 Eigenvalues --- 0.46823 0.47233 0.47459 0.47643 0.47789 Eigenvalues --- 0.48407 0.48866 0.49876 0.51059 0.52161 Eigenvalues --- 0.52442 0.53017 0.54016 0.55513 0.59847 Eigenvalues --- 0.63516 0.67245 1.30405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-7.95736974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60923770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88272 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 0.00000 -0.00000 -0.00000 1.91231 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90820 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 -0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 0.00000 0.00000 -0.00000 -0.00000 1.92825 A43 2.10984 -0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 -0.00000 0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 0.00000 0.00000 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2.12254 -0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 -0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11358 0.00000 0.00000 0.00001 0.00001 3.11359 D3 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25993 -0.00000 0.00000 0.00000 0.00000 1.25994 D6 -0.84858 0.00000 0.00000 0.00001 0.00001 -0.84858 D7 -2.94678 0.00000 0.00000 0.00001 0.00001 -2.94677 D8 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11697 0.00000 0.00000 0.00000 0.00000 3.11698 D10 -0.00204 -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 0.000241 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.398660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977003 7.926783 6.671603 2 9 0 -1.995469 10.816288 2.821814 3 9 0 2.361795 9.384844 -0.060042 4 8 0 1.085300 8.420438 4.463555 5 7 0 1.126575 11.194117 5.091343 6 7 0 2.136244 10.915691 5.946901 7 7 0 2.712286 12.610457 4.572620 8 7 0 -0.491013 7.381816 6.489710 9 7 0 3.766930 4.254394 11.993165 10 6 0 3.059179 11.788214 5.596763 11 6 0 1.491603 12.203758 4.282791 12 6 0 -0.102518 10.427934 5.113347 13 6 0 -0.055454 9.191598 4.176692 14 6 0 -1.349963 8.337164 4.372014 15 6 0 -1.364793 7.114923 3.443281 16 6 0 -1.476348 7.878740 5.801885 17 6 0 -2.193025 7.230536 8.033391 18 6 0 -0.873611 7.014400 7.765437 19 6 0 2.984402 4.723141 11.280990 20 6 0 0.121738 6.432064 8.682927 21 6 0 -0.114306 6.373275 10.060596 22 6 0 0.817884 5.811693 10.914941 23 6 0 2.013766 5.303416 10.398942 24 6 0 2.264808 5.364293 9.025746 25 6 0 1.323497 5.925046 8.179360 26 6 0 0.066501 9.650687 2.727066 27 6 0 1.175799 9.299308 1.962191 28 6 0 1.278331 9.739985 0.654536 29 6 0 0.313169 10.529156 0.055916 30 6 0 -0.798739 10.887120 0.807611 31 6 0 -0.898469 10.445632 2.113512 32 1 0 4.014102 11.838675 6.100833 33 1 0 0.844431 12.606701 3.517255 34 1 0 0.922083 7.982239 5.321106 35 1 0 -2.207820 8.970838 4.138286 36 1 0 -2.743215 7.005235 8.934125 37 1 0 -1.027524 6.784373 10.475254 38 1 0 0.628429 5.772121 11.981179 39 1 0 3.192588 4.970504 8.627365 40 1 0 1.512927 5.967227 7.114070 41 1 0 1.952796 8.684025 2.394458 42 1 0 0.432522 10.852799 -0.970793 43 1 0 -1.588969 11.502871 0.395266 44 1 0 -0.928855 11.082233 4.836469 45 1 0 -0.243747 10.104466 6.143914 46 1 0 -0.480481 6.499498 3.616470 47 1 0 -2.253822 6.508272 3.627325 48 1 0 -1.373902 7.424020 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912589 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649890 4.233975 4.798171 0.000000 5 N 5.478324 3.878230 5.597857 2.844137 0.000000 6 N 5.966914 5.181419 6.203042 3.087246 1.352380 7 N 7.662280 5.333603 5.655881 4.496136 2.188510 8 N 2.551514 5.245231 7.419561 2.769260 4.371001 9 N 9.342703 12.664019 13.174814 9.013440 10.137375 10 C 7.245787 5.847602 6.185627 4.064760 2.084073 11 C 6.630790 4.027307 5.250116 3.809365 1.344015 12 C 4.116623 2.997534 5.824502 2.421400 1.448512 13 C 4.044724 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994304 5.875194 2.438405 3.848747 15 C 3.698702 3.805796 5.595826 2.957750 5.055971 16 C 1.735132 4.216574 7.166720 2.940511 4.274552 17 C 1.718676 6.329075 9.533682 4.990693 5.948559 18 C 2.540310 6.336587 8.793462 4.088606 5.349912 19 C 8.188292 11.553494 12.277546 7.984612 9.145315 20 C 3.985199 7.619491 9.496119 4.762897 6.048663 21 C 4.700393 8.699374 10.845642 6.079211 7.033759 22 C 6.072947 9.922683 11.644798 6.964011 7.935998 23 C 6.758912 10.192085 11.232521 6.768065 7.978601 24 C 6.291656 9.293169 9.936085 5.616480 7.124742 25 C 4.977408 7.977662 8.996445 4.482291 6.110461 26 C 5.272014 2.370511 3.620362 2.359419 3.015914 27 C 6.427142 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671487 29 C 7.833574 3.614200 2.349418 4.946731 5.143862 30 C 6.920609 2.343969 3.605362 4.795836 4.706532 31 C 5.607237 1.357382 4.059424 3.682316 3.678112 32 H 8.031453 6.921863 6.834310 4.789875 3.126075 33 H 6.815783 3.428447 5.047754 4.298639 2.133718 34 H 4.126716 4.773930 5.744287 0.976756 3.226572 35 H 2.845942 2.276813 6.219224 3.354605 4.119402 36 H 2.454162 7.241795 10.612196 6.053621 6.876698 37 H 4.424176 8.704505 11.368482 6.578850 7.285086 38 H 6.770030 10.780651 12.690443 7.983545 8.781573 39 H 7.115367 9.736198 9.779962 5.803450 7.450183 40 H 4.918852 7.365168 7.991781 3.636804 5.617924 41 H 6.570411 4.507546 2.585150 2.259024 3.775763 42 H 8.865250 4.503370 2.589682 5.989544 6.111277 43 H 7.355777 2.554363 4.505760 5.762298 5.433474 44 H 4.185629 2.295044 6.138838 3.358725 2.074191 45 H 3.534324 3.822508 6.767258 2.725055 2.042799 46 H 4.195665 4.643420 5.469963 2.619014 5.176613 47 H 3.435520 4.390284 6.570788 3.937689 5.960501 48 H 4.593129 3.474835 4.882235 3.363344 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436822 6.424566 0.000000 9 N 9.142720 11.224997 7.628818 0.000000 10 C 1.317460 1.358414 5.728661 9.908245 0.000000 11 C 2.200894 1.318890 5.661482 11.305722 2.087221 12 C 2.438190 3.602626 3.365135 10.020834 3.475684 13 C 3.302980 4.416530 2.969020 10.004192 4.296505 14 C 4.613319 5.899419 2.476918 10.046569 5.731517 15 C 5.742056 6.935336 3.180480 10.373895 6.785917 16 C 4.721750 6.437771 1.300355 8.885933 5.991416 17 C 6.056103 8.061176 2.302756 7.749729 7.368530 18 C 5.252274 7.373507 1.381613 6.857546 6.554334 19 C 8.217029 10.357898 6.488715 1.157267 9.068147 20 C 5.625566 7.859905 2.467325 5.383989 6.844071 21 C 6.528477 8.775531 3.729650 4.825813 7.701842 22 C 7.243638 9.488783 4.874543 3.504942 8.308142 23 C 7.164727 9.371596 5.086822 2.591443 8.136733 24 C 6.349318 8.516893 4.253989 3.506255 7.325006 25 C 5.527293 7.722178 2.875681 4.827685 6.637706 26 C 4.031303 4.377955 4.429005 11.343445 4.664794 27 C 4.406026 4.487632 5.191673 11.523262 4.790813 28 C 5.488846 5.064309 6.537645 12.839367 5.638464 29 C 6.178730 5.521611 7.207368 13.921171 6.310846 30 C 5.918382 5.428856 6.683420 13.782417 6.215423 31 C 4.911752 4.875575 5.357621 12.558062 5.440454 32 H 2.098082 2.150770 6.349084 9.607392 1.080977 33 H 3.229779 2.145388 6.157785 12.253289 3.146329 34 H 3.235885 5.018513 1.929503 8.155143 4.373627 35 H 5.091604 6.135382 3.316868 10.938080 6.148661 36 H 6.929957 8.955654 3.345055 7.701094 8.226947 37 H 6.898058 9.097831 4.065629 5.629532 8.095631 38 H 8.071080 10.295244 5.830995 3.486234 9.102895 39 H 6.606513 8.662594 4.894171 3.488738 7.462139 40 H 5.122315 7.213178 2.531138 5.640913 6.211039 41 H 4.199266 4.553908 4.943586 10.726038 4.595087 42 H 7.124683 6.246288 8.280081 14.923855 7.134923 43 H 6.711381 6.097362 7.438471 14.687999 6.981566 44 H 3.264295 3.957650 4.076518 10.949341 4.120785 45 H 2.522154 4.181757 2.755637 9.193618 3.747493 46 H 5.637457 6.960734 3.005679 9.656604 6.664929 47 H 6.639161 7.924170 3.473302 10.550673 7.744963 48 H 6.092311 6.952003 4.187286 11.338665 6.995591 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387882 1.551793 0.000000 14 C 4.799271 2.544997 1.563318 0.000000 15 C 5.895763 3.918992 2.562195 1.535135 0.000000 16 C 5.460967 2.976555 2.526617 1.506870 2.481708 17 C 7.237155 4.808350 4.825879 3.916767 4.665666 18 C 6.682252 4.390943 4.276525 3.673137 4.351137 19 C 10.351950 8.950617 8.926303 8.920865 9.277165 20 C 7.385809 5.362757 5.287020 4.937538 5.489076 21 C 8.364000 6.396536 6.524319 6.143588 6.775147 22 C 9.235681 7.470964 7.588839 7.340808 7.892286 23 C 9.235512 7.660082 7.623388 7.539375 7.942131 24 C 8.358932 6.822870 6.598879 6.600133 6.884956 25 C 7.391463 5.631159 5.347263 5.240381 5.574330 26 C 3.312004 2.515356 1.525467 2.537236 2.998611 27 C 3.731052 3.582970 2.536060 3.621111 3.663301 28 C 4.390889 4.718158 3.805955 4.763977 4.653403 29 C 4.696751 5.075494 4.348072 5.118548 5.093799 30 C 4.365328 4.385766 3.844213 4.417136 4.636448 31 C 3.675490 3.103685 2.557340 3.122550 3.616542 32 H 3.130745 4.462273 5.222128 6.634952 7.636028 33 H 1.080389 2.862036 3.592711 4.875953 5.919947 34 H 4.384481 2.659773 1.930754 2.487758 3.083547 35 H 4.915118 2.739738 2.163999 1.091829 2.153637 36 H 8.160467 5.769445 5.885356 4.952580 5.662283 37 H 8.605947 6.548375 6.812602 6.305923 7.047812 38 H 10.068575 8.329345 8.548131 8.269999 8.869709 39 H 8.607475 7.279394 6.940887 7.076523 7.227930 40 H 6.849154 5.148830 4.635146 4.618616 4.803453 41 H 4.020823 3.828562 2.732591 3.865134 3.816872 42 H 5.526925 6.122380 5.430866 6.168570 6.056906 43 H 5.009393 5.062145 4.689651 5.088551 5.347405 44 H 2.724517 1.089772 2.184636 2.815751 4.227359 45 H 3.298825 1.089333 2.176866 2.736183 4.181809 46 H 6.072206 4.220913 2.782428 2.168839 1.091215 47 H 6.848095 4.711700 3.512103 2.171720 1.091911 48 H 5.883371 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738003 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501068 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452089 2.418960 23 C 6.320295 5.196799 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160342 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254572 5.763593 10.293905 6.770145 27 C 4.878027 7.244879 6.564949 10.538139 7.382441 28 C 6.127617 8.532008 7.913570 11.874381 8.759858 29 C 6.575958 8.988994 8.555622 12.916949 9.552388 30 C 5.869606 8.217453 7.963348 12.727862 9.094801 31 C 4.530671 6.859861 6.611976 11.483303 7.765743 32 H 6.776098 7.968573 7.066419 8.861441 7.144869 33 H 5.741007 7.650148 7.229976 11.269675 8.082858 34 H 2.448332 4.198267 3.183706 7.098950 3.787537 35 H 2.120210 4.266229 4.331742 9.798996 5.703155 36 H 3.489827 1.079255 2.204844 6.597070 2.932505 37 H 4.820732 2.742289 2.723915 4.581859 2.158092 38 H 6.859418 5.066814 4.644552 2.672308 3.401577 39 H 6.183861 5.870722 4.631890 2.673248 3.401376 40 H 3.783051 4.021838 2.686338 4.590884 2.147741 41 H 4.900824 7.148289 6.294731 9.783827 6.925961 42 H 7.639239 10.054333 9.631252 13.935243 10.622325 43 H 6.509880 8.772610 8.658956 13.615412 9.865340 44 H 3.390301 5.162752 5.012901 9.863239 6.125607 45 H 2.567127 3.953388 3.546064 8.109818 4.479587 46 H 2.769495 4.793372 4.199238 8.596844 5.102568 47 H 2.685398 4.465286 4.391482 9.444801 5.586431 48 H 3.436862 5.699106 5.407455 10.257621 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034599 9.074346 9.030409 7.929634 6.722199 27 C 8.706906 9.614744 9.372733 8.158682 7.075356 28 C 10.087028 10.996336 10.732076 9.497208 8.436752 29 C 10.841941 11.850215 11.712326 10.532926 9.391961 30 C 10.317993 11.425041 11.449086 10.364588 9.136124 31 C 8.964104 10.093781 10.177026 9.143594 7.884628 32 H 7.911641 8.349608 8.073704 7.316609 6.821337 33 H 9.087909 10.044829 10.102620 9.209420 8.161448 34 H 5.111324 6.001093 5.843996 4.730846 3.544403 35 H 6.797344 8.065862 8.394498 7.543131 6.170683 36 H 2.929075 4.246128 5.260300 5.270805 4.274884 37 H 1.083932 2.131891 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269350 9.062944 8.689304 7.422395 6.439959 42 H 11.918754 12.916344 12.750171 11.550401 10.430815 43 H 11.041104 12.200246 12.307984 11.270267 10.009331 44 H 7.080203 8.232710 8.543703 7.774597 6.545578 45 H 5.411001 6.505202 6.800861 6.088271 4.905797 46 H 6.455755 7.444898 7.324876 6.171350 4.940071 47 H 6.781057 7.939140 8.094368 7.132297 5.818797 48 H 7.837395 8.942182 8.944713 7.837468 6.554475 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634994 5.624296 6.446014 7.207827 7.217140 33 H 3.157150 3.669724 4.074493 4.071769 3.605432 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988122 5.044748 4.092804 36 H 7.308933 8.320415 9.602255 10.029062 9.213590 37 H 8.333490 9.146134 10.511856 11.152733 10.504675 38 H 10.049759 10.635826 12.019117 12.842923 12.371283 39 H 8.154144 8.199423 9.485691 10.614113 10.587048 40 H 5.908115 6.144777 7.484271 8.489296 8.325898 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983700 4.915472 4.970131 4.035678 45 H 3.460783 4.488897 5.708139 6.128151 5.421872 46 H 3.319672 3.649499 4.729401 5.435584 5.219407 47 H 4.008633 4.724919 5.635384 5.959187 5.407621 48 H 2.672432 3.194768 3.928542 4.238833 3.853482 31 32 33 34 35 31 C 0.000000 32 H 6.478631 0.000000 33 H 3.111015 4.160716 0.000000 34 H 4.435243 5.004064 4.964429 0.000000 35 H 2.826505 7.126598 4.787631 3.488937 0.000000 36 H 7.858765 8.777871 8.578467 5.238593 5.210596 37 H 9.129086 8.372545 9.263772 5.639245 6.806680 38 H 11.024699 9.101886 10.880999 7.023349 8.932361 39 H 9.441613 7.364104 9.483595 5.015684 8.082011 40 H 7.132778 6.461921 7.580671 2.761175 5.632133 41 H 3.363317 5.285642 4.228065 3.181217 4.520390 42 H 3.383823 7.987964 4.836158 6.933093 6.051105 43 H 2.132349 8.003790 4.109342 6.554703 4.561181 44 H 2.796548 5.157872 2.684934 3.642912 2.565385 45 H 4.097463 4.597676 3.787433 2.557346 3.027414 46 H 4.243298 7.408114 6.250054 2.659227 3.059987 47 H 4.430736 8.591759 6.841208 3.889453 2.515439 48 H 3.071875 7.889219 5.747751 3.759633 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708832 2.456551 0.000000 39 H 6.282356 4.951177 4.297158 0.000000 40 H 4.743923 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819878 10.106352 7.360466 5.463443 42 H 11.090377 12.235024 13.914211 11.590686 9.507949 43 H 9.719729 11.143859 13.114562 11.545673 9.241614 44 H 6.058432 7.090644 9.037107 8.289175 6.108441 45 H 4.861877 5.513422 7.321445 6.658340 4.598244 46 H 5.801137 6.886459 8.469186 6.398306 4.060811 47 H 5.352439 6.962340 8.867704 7.551722 5.161251 48 H 6.692332 8.111159 9.929695 8.105108 5.719167 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969111 4.509653 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490890 6.389663 6.052987 4.763497 4.409060 47 H 4.893823 6.872703 5.986172 4.913114 4.827653 48 H 3.557322 5.134221 4.548552 4.419579 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724436 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751052821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000001 0.000014 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1331 709. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000313 -0.000000056 2 9 0.000000306 0.000000788 0.000000426 3 9 -0.000000140 0.000000600 0.000000125 4 8 -0.000000000 0.000000091 -0.000000038 5 7 0.000000449 0.000000050 0.000000388 6 7 0.000000455 -0.000000549 0.000000025 7 7 0.000000778 -0.000000536 0.000000320 8 7 0.000000085 -0.000000112 0.000000084 9 7 -0.000000474 -0.000001644 -0.000000812 10 6 0.000000460 -0.000000168 0.000000878 11 6 0.000000612 0.000000105 0.000000659 12 6 0.000000212 0.000000158 0.000000471 13 6 0.000000269 0.000000446 0.000000136 14 6 -0.000000216 0.000000334 0.000000031 15 6 -0.000000227 0.000000580 -0.000000181 16 6 -0.000000471 0.000000401 0.000000055 17 6 -0.000000267 0.000000014 -0.000000096 18 6 -0.000000103 -0.000000077 -0.000000699 19 6 -0.000000472 -0.000001403 -0.000000780 20 6 -0.000000262 -0.000000544 -0.000000118 21 6 -0.000000272 -0.000000656 -0.000000275 22 6 -0.000000229 -0.000001015 -0.000000449 23 6 -0.000000402 -0.000001075 -0.000000558 24 6 -0.000000346 -0.000000916 -0.000000630 25 6 -0.000000206 -0.000000698 -0.000000551 26 6 0.000000109 0.000000468 0.000000227 27 6 -0.000000010 0.000000458 0.000000062 28 6 0.000000188 0.000000581 0.000000139 29 6 0.000000073 0.000000898 0.000000379 30 6 0.000000263 0.000000968 0.000000370 31 6 0.000000128 0.000000820 0.000000453 32 1 0.000000569 -0.000000714 0.000000395 33 1 0.000000596 0.000000205 0.000000638 34 1 -0.000000077 -0.000000111 -0.000000091 35 1 -0.000000038 0.000000606 0.000000155 36 1 -0.000000081 -0.000000107 -0.000000159 37 1 -0.000000116 -0.000000616 -0.000000278 38 1 -0.000000261 -0.000001160 -0.000000459 39 1 -0.000000458 -0.000000976 -0.000000693 40 1 -0.000000391 -0.000000432 -0.000000459 41 1 -0.000000067 0.000000225 -0.000000013 42 1 0.000000164 0.000001053 0.000000383 43 1 0.000000333 0.000001174 0.000000551 44 1 0.000000435 0.000000295 0.000000489 45 1 0.000000290 -0.000000072 0.000000263 46 1 -0.000000442 0.000000428 -0.000000333 47 1 -0.000000410 0.000000734 -0.000000253 48 1 -0.000000299 0.000000789 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001644 RMS 0.000000499 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 0.000000076 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 36 121 DE= -3.00D-11 DEPred=-3.40D-11 R= 8.83D-01 Trust test= 8.83D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00250 0.00283 0.00368 0.00439 0.00553 Eigenvalues --- 0.00840 0.00987 0.01183 0.01486 0.01652 Eigenvalues --- 0.01815 0.01908 0.02028 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02240 0.02261 0.02265 0.02273 Eigenvalues --- 0.02290 0.02298 0.02312 0.02342 0.02454 Eigenvalues --- 0.02536 0.02569 0.02874 0.03316 0.04420 Eigenvalues --- 0.04784 0.04835 0.05192 0.05403 0.05534 Eigenvalues --- 0.05611 0.05948 0.06463 0.06730 0.07015 Eigenvalues --- 0.07266 0.08409 0.08574 0.09627 0.12621 Eigenvalues --- 0.14993 0.15270 0.15653 0.15900 0.15943 Eigenvalues --- 0.15975 0.15997 0.15999 0.16003 0.16014 Eigenvalues --- 0.16027 0.16030 0.16248 0.17213 0.17556 Eigenvalues --- 0.18986 0.19334 0.20788 0.21489 0.22025 Eigenvalues --- 0.22207 0.22605 0.23055 0.23264 0.23360 Eigenvalues --- 0.23809 0.24123 0.24565 0.24797 0.24959 Eigenvalues --- 0.24997 0.25191 0.25729 0.25945 0.26749 Eigenvalues --- 0.27300 0.29138 0.29604 0.30361 0.30610 Eigenvalues --- 0.32927 0.33703 0.34154 0.34531 0.34686 Eigenvalues --- 0.34725 0.34906 0.34998 0.35165 0.35495 Eigenvalues --- 0.35536 0.35565 0.35596 0.35607 0.35653 Eigenvalues --- 0.35813 0.36057 0.36079 0.36371 0.36462 Eigenvalues --- 0.38523 0.40386 0.40401 0.42203 0.42675 Eigenvalues --- 0.43249 0.43586 0.45573 0.45915 0.46121 Eigenvalues --- 0.46822 0.47239 0.47441 0.47642 0.47784 Eigenvalues --- 0.48406 0.48865 0.49861 0.51017 0.52164 Eigenvalues --- 0.52436 0.53016 0.54005 0.55522 0.59846 Eigenvalues --- 0.63519 0.67246 1.30375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-9.81505203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50135709D-03 Quartic linear search produced a step of -0.23784. Iteration 1 RMS(Cart)= 0.00001295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 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0.00000 2.64215 R35 2.61456 0.00000 -0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 -0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 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 0.000013 0.000004 NO Predicted change in Energy=-1.259185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977007 7.926777 6.671602 2 9 0 -1.995466 10.816295 2.821820 3 9 0 2.361786 9.384835 -0.060046 4 8 0 1.085300 8.420439 4.463556 5 7 0 1.126582 11.194118 5.091338 6 7 0 2.136254 10.915694 5.946892 7 7 0 2.712294 12.610454 4.572604 8 7 0 -0.491013 7.381821 6.489713 9 7 0 3.766929 4.254399 11.993169 10 6 0 3.059189 11.788215 5.596750 11 6 0 1.491609 12.203756 4.282782 12 6 0 -0.102512 10.427937 5.113349 13 6 0 -0.055453 9.191601 4.176694 14 6 0 -1.349963 8.337168 4.372017 15 6 0 -1.364793 7.114926 3.443285 16 6 0 -1.476350 7.878744 5.801888 17 6 0 -2.193029 7.230527 8.033389 18 6 0 -0.873614 7.014397 7.765437 19 6 0 2.984400 4.723145 11.280993 20 6 0 0.121736 6.432062 8.682928 21 6 0 -0.114318 6.373254 10.060595 22 6 0 0.817871 5.811673 10.914940 23 6 0 2.013764 5.303417 10.398945 24 6 0 2.264817 5.364314 9.025751 25 6 0 1.323505 5.925065 8.179365 26 6 0 0.066501 9.650688 2.727068 27 6 0 1.175796 9.299306 1.962191 28 6 0 1.278326 9.739980 0.654535 29 6 0 0.313165 10.529153 0.055917 30 6 0 -0.798741 10.887122 0.807614 31 6 0 -0.898468 10.445636 2.113516 32 1 0 4.014114 11.838675 6.100816 33 1 0 0.844435 12.606697 3.517246 34 1 0 0.922083 7.982239 5.321108 35 1 0 -2.207820 8.970842 4.138289 36 1 0 -2.743221 7.005219 8.934120 37 1 0 -1.027545 6.784335 10.475250 38 1 0 0.628408 5.772085 11.981176 39 1 0 3.192604 4.970542 8.627373 40 1 0 1.512942 5.967261 7.114077 41 1 0 1.952792 8.684021 2.394457 42 1 0 0.432516 10.852795 -0.970793 43 1 0 -1.588969 11.502875 0.395271 44 1 0 -0.928850 11.082236 4.836475 45 1 0 -0.243736 10.104469 6.143917 46 1 0 -0.480483 6.499499 3.616476 47 1 0 -2.253824 6.508277 3.627327 48 1 0 -1.373900 7.424023 2.396782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912592 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478338 3.878227 5.597856 2.844136 0.000000 6 N 5.966930 5.181415 6.203039 3.087246 1.352380 7 N 7.662295 5.333597 5.655874 4.496135 2.188510 8 N 2.551514 5.245229 7.419560 2.769260 4.371004 9 N 9.342703 12.664016 13.174816 9.013439 10.137377 10 C 7.245803 5.847597 6.185623 4.064760 2.084073 11 C 6.630803 4.027301 5.250112 3.809364 1.344015 12 C 4.116634 2.997533 5.824503 2.421400 1.448513 13 C 4.044728 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994304 5.875191 2.438406 3.848748 15 C 3.698697 3.805798 5.595821 2.957748 5.055971 16 C 1.735131 4.216573 7.166719 2.940513 4.274557 17 C 1.718676 6.329077 9.533681 4.990695 5.948574 18 C 2.540310 6.336586 8.793461 4.088608 5.349921 19 C 8.188292 11.553491 12.277548 7.984611 9.145317 20 C 3.985199 7.619490 9.496119 4.762898 6.048671 21 C 4.700393 8.699379 10.845648 6.079218 7.033781 22 C 6.072947 9.922686 11.644805 6.964017 7.936017 23 C 6.758912 10.192084 11.232523 6.768065 7.978605 24 C 6.291657 9.293162 9.936080 5.616474 7.124732 25 C 4.977409 7.977655 8.996439 4.482284 6.110451 26 C 5.272016 2.370511 3.620362 2.359419 3.015911 27 C 6.427142 3.618994 2.345918 2.652815 3.658455 28 C 7.589510 4.071031 1.345600 4.035727 4.671484 29 C 7.833573 3.614200 2.349418 4.946731 5.143859 30 C 6.920609 2.343969 3.605362 4.795837 4.706528 31 C 5.607238 1.357382 4.059424 3.682316 3.678108 32 H 8.031470 6.921859 6.834305 4.789876 3.126075 33 H 6.815793 3.428439 5.047749 4.298637 2.133718 34 H 4.126719 4.773929 5.744287 0.976756 3.226574 35 H 2.845944 2.276813 6.219220 3.354606 4.119405 36 H 2.454162 7.241799 10.612195 6.053624 6.876716 37 H 4.424174 8.704514 11.368493 6.578861 7.285119 38 H 6.770029 10.780658 12.690453 7.983554 8.781600 39 H 7.115368 9.736188 9.779953 5.803438 7.450161 40 H 4.918854 7.365156 7.991769 3.636787 5.617898 41 H 6.570411 4.507546 2.585150 2.259024 3.775762 42 H 8.865248 4.503370 2.589682 5.989544 6.111273 43 H 7.355777 2.554364 4.505760 5.762298 5.433470 44 H 4.185638 2.295044 6.138841 3.358725 2.074192 45 H 3.534340 3.822510 6.767258 2.725052 2.042800 46 H 4.195658 4.643423 5.469961 2.619014 5.176614 47 H 3.435512 4.390285 6.570781 3.937689 5.960501 48 H 4.593125 3.474839 4.882226 3.363341 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436828 6.424569 0.000000 9 N 9.142724 11.225003 7.628818 0.000000 10 C 1.317460 1.358414 5.728666 9.908252 0.000000 11 C 2.200894 1.318890 5.661483 11.305725 2.087221 12 C 2.438190 3.602627 3.365135 10.020831 3.475684 13 C 3.302979 4.416528 2.969019 10.004191 4.296504 14 C 4.613321 5.899419 2.476918 10.046569 5.731519 15 C 5.742057 6.935332 3.180480 10.373895 6.785916 16 C 4.721757 6.437776 1.300355 8.885933 5.991423 17 C 6.056122 8.061194 2.302756 7.749729 7.368549 18 C 5.252287 7.373518 1.381613 6.857546 6.554348 19 C 8.217034 10.357904 6.488715 1.157267 9.068155 20 C 5.625578 7.859916 2.467325 5.383989 6.844085 21 C 6.528505 8.775560 3.729652 4.825812 7.701874 22 C 7.243663 9.488809 4.874544 3.504942 8.308171 23 C 7.164734 9.371605 5.086823 2.591443 8.136743 24 C 6.349308 8.516883 4.253989 3.506255 7.324996 25 C 5.527284 7.722168 2.875680 4.827685 6.637697 26 C 4.031300 4.377949 4.429004 11.343444 4.664790 27 C 4.406022 4.487625 5.191672 11.523262 4.790809 28 C 5.488842 5.064301 6.537643 12.839367 5.638459 29 C 6.178726 5.521602 7.207367 13.921171 6.310840 30 C 5.918377 5.428847 6.683418 13.782416 6.215417 31 C 4.911748 4.875567 5.357619 12.558061 5.440449 32 H 2.098082 2.150770 6.349091 9.607402 1.080977 33 H 3.229779 2.145388 6.157785 12.253290 3.146329 34 H 3.235888 5.018514 1.929503 8.155142 4.373631 35 H 5.091608 6.135383 3.316868 10.938080 6.148665 36 H 6.929979 8.955675 3.345055 7.701093 8.226970 37 H 6.898099 9.097873 4.065632 5.629532 8.095676 38 H 8.071115 10.295281 5.830997 3.486234 9.102934 39 H 6.606488 8.662569 4.894170 3.488738 7.462114 40 H 5.122287 7.213150 2.531135 5.640913 6.211011 41 H 4.199264 4.553904 4.943585 10.726039 4.595085 42 H 7.124679 6.246279 8.280080 14.923855 7.134917 43 H 6.711376 6.097352 7.438469 14.687998 6.981560 44 H 3.264295 3.957651 4.076515 10.949336 4.120785 45 H 2.522153 4.181758 2.755637 9.193612 3.747493 46 H 5.637458 6.960731 3.005678 9.656602 6.664929 47 H 6.639163 7.924168 3.473303 10.550675 7.744964 48 H 6.092309 6.951996 4.187285 11.338663 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387880 1.551793 0.000000 14 C 4.799271 2.544999 1.563319 0.000000 15 C 5.895760 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976558 2.526618 1.506870 2.481707 17 C 7.237170 4.808360 4.825882 3.916766 4.665661 18 C 6.682261 4.390947 4.276526 3.673136 4.351133 19 C 10.351954 8.950615 8.926302 8.920865 9.277164 20 C 7.385817 5.362760 5.287021 4.937538 5.489074 21 C 8.364023 6.396548 6.524326 6.143590 6.775142 22 C 9.235701 7.470974 7.588845 7.340809 7.892282 23 C 9.235517 7.660081 7.623387 7.539374 7.942129 24 C 8.358922 6.822859 6.598873 6.600131 6.884957 25 C 7.391453 5.631148 5.347257 5.240379 5.574331 26 C 3.311998 2.515356 1.525467 2.537235 2.998610 27 C 3.731047 3.582970 2.536060 3.621109 3.663298 28 C 4.390883 4.718159 3.805955 4.763975 4.653399 29 C 4.696744 5.075495 4.348072 5.118546 5.093796 30 C 4.365320 4.385766 3.844213 4.417135 4.636447 31 C 3.675483 3.103685 2.557339 3.122549 3.616542 32 H 3.130745 4.462273 5.222128 6.634955 7.636028 33 H 1.080389 2.862036 3.592708 4.875951 5.919942 34 H 4.384482 2.659773 1.930754 2.487758 3.083545 35 H 4.915118 2.739743 2.164000 1.091829 2.153636 36 H 8.160485 5.769457 5.885360 4.952579 5.662276 37 H 8.605982 6.548397 6.812613 6.305926 7.047805 38 H 10.068604 8.329361 8.548140 8.270001 8.869705 39 H 8.607453 7.279376 6.940876 7.076521 7.227934 40 H 6.849128 5.148808 4.635131 4.618612 4.803458 41 H 4.020820 3.828562 2.732591 3.865132 3.816867 42 H 5.526918 6.122381 5.430866 6.168568 6.056903 43 H 5.009385 5.062145 4.689651 5.088549 5.347405 44 H 2.724519 1.089772 2.184636 2.815752 4.227361 45 H 3.298826 1.089333 2.176866 2.736188 4.181812 46 H 6.072204 4.220914 2.782429 2.168840 1.091215 47 H 6.848093 4.711702 3.512103 2.171720 1.091911 48 H 5.883365 4.244957 2.833853 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763098 2.452553 2.418762 25 C 4.160342 3.753872 2.487029 3.717968 1.398167 26 C 3.869714 6.254574 5.763593 10.293904 6.770146 27 C 4.878027 7.244879 6.564949 10.538140 7.382441 28 C 6.127616 8.532007 7.913569 11.874382 8.759858 29 C 6.575957 8.988993 8.555621 12.916949 9.552388 30 C 5.869605 8.217454 7.963347 12.727861 9.094801 31 C 4.530670 6.859862 6.611976 11.483302 7.765743 32 H 6.776106 7.968595 7.066435 8.861452 7.144885 33 H 5.741008 7.650160 7.229982 11.269678 8.082864 34 H 2.448334 4.198269 3.183707 7.098950 3.787538 35 H 2.120210 4.266230 4.331742 9.798996 5.703156 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820734 2.742285 2.723915 4.581859 2.158092 38 H 6.859419 5.066813 4.644553 2.672308 3.401577 39 H 6.183861 5.870724 4.631890 2.673248 3.401376 40 H 3.783050 4.021840 2.686338 4.590884 2.147741 41 H 4.900823 7.148289 6.294731 9.783828 6.925962 42 H 7.639238 10.054333 9.631250 13.935243 10.622325 43 H 6.509879 8.772611 8.658956 13.615411 9.865339 44 H 3.390301 5.162759 5.012902 9.863235 6.125607 45 H 2.567133 3.953402 3.546071 8.109813 4.479589 46 H 2.769493 4.793364 4.199232 8.596841 5.102564 47 H 2.685397 4.465279 4.391479 9.444803 5.586430 48 H 3.436861 5.699101 5.407452 10.257619 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034605 9.074351 9.030409 7.929628 6.722192 27 C 8.706912 9.614750 9.372734 8.158677 7.075350 28 C 10.087035 10.996342 10.732077 9.497203 8.436746 29 C 10.841947 11.850221 11.712326 10.532921 9.391955 30 C 10.317998 11.425045 11.449086 10.364582 9.136118 31 C 8.964109 10.093786 10.177025 9.143588 7.884621 32 H 7.911677 8.349642 8.073717 7.316600 6.821329 33 H 9.087928 10.044847 10.102624 9.209410 8.161438 34 H 5.111331 6.001099 5.843996 4.730840 3.544396 35 H 6.797347 8.065864 8.394498 7.543130 6.170682 36 H 2.929071 4.246125 5.260299 5.270807 4.274886 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269357 9.062950 8.689305 7.422390 6.439953 42 H 11.918760 12.916349 12.750172 11.550396 10.430809 43 H 11.041110 12.200250 12.307984 11.270261 10.009325 44 H 7.080212 8.232716 8.543699 7.774585 6.545566 45 H 5.411015 6.505211 6.800858 6.088257 4.905783 46 H 6.455748 7.444892 7.324873 6.171351 4.940071 47 H 6.781051 7.939136 8.094369 7.132303 5.818803 48 H 7.837391 8.942179 8.944711 7.837467 6.554475 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634990 5.624292 6.446009 7.207820 7.217133 33 H 3.157143 3.669718 4.074487 4.071760 3.605422 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761570 4.036353 4.988119 5.044745 4.092802 36 H 7.308935 8.320416 9.602254 10.029062 9.213592 37 H 8.333501 9.146145 10.511866 11.152743 10.504685 38 H 10.049767 10.635835 12.019126 12.842931 12.371291 39 H 8.154133 8.199413 9.485681 10.614103 10.587039 40 H 5.908102 6.144763 7.484259 8.489284 8.325886 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983702 4.915475 4.970134 4.035680 45 H 3.460783 4.488897 5.708138 6.128151 5.421873 46 H 3.319674 3.649498 4.729400 5.435584 5.219409 47 H 4.008631 4.724914 5.635378 5.959182 5.407618 48 H 2.672430 3.194762 3.928535 4.238828 3.853481 31 32 33 34 35 31 C 0.000000 32 H 6.478625 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435242 5.004069 4.964429 0.000000 35 H 2.826504 7.126601 4.787630 3.488938 0.000000 36 H 7.858767 8.777898 8.578482 5.238595 5.210598 37 H 9.129096 8.372596 9.263803 5.639256 6.806684 38 H 11.024707 9.101932 10.881025 7.023357 8.932364 39 H 9.441603 7.364077 9.483574 5.015674 8.082009 40 H 7.132766 6.461893 7.580647 2.761157 5.632130 41 H 3.363317 5.285639 4.228061 3.181217 4.520388 42 H 3.383823 7.987957 4.836150 6.933093 6.051102 43 H 2.132349 8.003784 4.109332 6.554703 4.561179 44 H 2.796550 5.157873 2.684936 3.642911 2.565388 45 H 4.097463 4.597675 3.787435 2.557344 3.027422 46 H 4.243300 7.408114 6.250050 2.659225 3.059987 47 H 4.430734 8.591760 6.841203 3.889453 2.515437 48 H 3.071875 7.889215 5.747744 3.759631 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.708827 2.456551 0.000000 39 H 6.282359 4.951177 4.297159 0.000000 40 H 4.743926 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819889 10.106362 7.360455 5.463429 42 H 11.090376 12.235034 13.914219 11.590676 9.507938 43 H 9.719730 11.143869 13.114569 11.545663 9.241603 44 H 6.058441 7.090662 9.037119 8.289156 6.108419 45 H 4.861893 5.513447 7.321460 6.658318 4.598219 46 H 5.801127 6.886450 8.469179 6.398310 4.060817 47 H 5.352430 6.962329 8.867696 7.551733 5.161264 48 H 6.692326 8.111154 9.929691 8.105109 5.719168 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969114 4.509655 0.000000 45 H 4.571746 7.185848 6.067300 1.770541 0.000000 46 H 3.490888 6.389663 6.052989 4.763498 4.409061 47 H 4.893818 6.872697 5.986170 4.913115 4.827657 48 H 3.557314 5.134216 4.548553 4.419581 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724436 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750203945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000012 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000000347 -0.000000014 2 9 0.000000275 0.000000819 0.000000448 3 9 -0.000000053 0.000000593 0.000000083 4 8 -0.000000081 0.000000059 -0.000000041 5 7 0.000000541 0.000000038 0.000000457 6 7 0.000000310 -0.000000373 0.000000250 7 7 0.000000593 -0.000000123 0.000000522 8 7 -0.000000183 -0.000000061 -0.000000131 9 7 -0.000000418 -0.000001705 -0.000000770 10 6 0.000000568 -0.000000573 0.000000610 11 6 0.000000446 -0.000000177 0.000000542 12 6 0.000000363 0.000000147 0.000000287 13 6 0.000000038 0.000000257 0.000000083 14 6 -0.000000015 0.000000471 0.000000025 15 6 -0.000000334 0.000000594 -0.000000207 16 6 -0.000000081 0.000000209 -0.000000055 17 6 -0.000000067 -0.000000006 -0.000000092 18 6 -0.000000147 -0.000000169 -0.000000224 19 6 -0.000000642 -0.000001280 -0.000000900 20 6 -0.000000236 -0.000000493 -0.000000369 21 6 -0.000000174 -0.000000679 -0.000000349 22 6 -0.000000130 -0.000000998 -0.000000503 23 6 -0.000000296 -0.000001139 -0.000000540 24 6 -0.000000458 -0.000000957 -0.000000477 25 6 -0.000000368 -0.000000629 -0.000000440 26 6 0.000000098 0.000000469 0.000000193 27 6 -0.000000028 0.000000439 0.000000146 28 6 0.000000060 0.000000640 0.000000140 29 6 0.000000164 0.000000906 0.000000331 30 6 0.000000205 0.000000958 0.000000455 31 6 0.000000231 0.000000756 0.000000359 32 1 0.000000620 -0.000000705 0.000000442 33 1 0.000000652 0.000000249 0.000000697 34 1 -0.000000072 -0.000000054 -0.000000118 35 1 0.000000059 0.000000678 0.000000192 36 1 -0.000000136 -0.000000049 -0.000000126 37 1 -0.000000116 -0.000000548 -0.000000238 38 1 -0.000000221 -0.000001083 -0.000000480 39 1 -0.000000525 -0.000001037 -0.000000696 40 1 -0.000000391 -0.000000508 -0.000000476 41 1 -0.000000075 0.000000249 -0.000000027 42 1 0.000000171 0.000001056 0.000000381 43 1 0.000000321 0.000001156 0.000000556 44 1 0.000000421 0.000000339 0.000000494 45 1 0.000000293 -0.000000059 0.000000255 46 1 -0.000000405 0.000000458 -0.000000310 47 1 -0.000000405 0.000000729 -0.000000240 48 1 -0.000000291 0.000000793 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001705 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000082 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 36 122 DE= -1.09D-11 DEPred=-1.26D-11 R= 8.67D-01 Trust test= 8.67D-01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00214 0.00261 0.00307 0.00408 0.00567 Eigenvalues --- 0.00840 0.00984 0.01223 0.01484 0.01652 Eigenvalues --- 0.01815 0.01908 0.02027 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02240 0.02261 0.02264 0.02272 Eigenvalues --- 0.02288 0.02298 0.02311 0.02342 0.02454 Eigenvalues --- 0.02534 0.02574 0.02892 0.03316 0.04416 Eigenvalues --- 0.04773 0.04887 0.05196 0.05424 0.05532 Eigenvalues --- 0.05611 0.05939 0.06677 0.06755 0.07051 Eigenvalues --- 0.07252 0.08409 0.08575 0.09629 0.12660 Eigenvalues --- 0.14990 0.15382 0.15656 0.15900 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16013 Eigenvalues --- 0.16028 0.16042 0.16248 0.17215 0.17570 Eigenvalues --- 0.18992 0.19357 0.20718 0.21506 0.22029 Eigenvalues --- 0.22331 0.22543 0.23050 0.23300 0.23428 Eigenvalues --- 0.23812 0.24124 0.24564 0.24803 0.24959 Eigenvalues --- 0.24997 0.25191 0.25728 0.25941 0.26784 Eigenvalues --- 0.27495 0.29142 0.29603 0.30371 0.30709 Eigenvalues --- 0.32934 0.33703 0.34153 0.34544 0.34686 Eigenvalues --- 0.34725 0.34934 0.35018 0.35210 0.35495 Eigenvalues --- 0.35537 0.35565 0.35596 0.35609 0.35660 Eigenvalues --- 0.35817 0.36067 0.36079 0.36371 0.36471 Eigenvalues --- 0.38702 0.40368 0.40487 0.42209 0.42728 Eigenvalues --- 0.43304 0.43636 0.45639 0.46002 0.46128 Eigenvalues --- 0.46810 0.47235 0.47471 0.47655 0.47826 Eigenvalues --- 0.48422 0.48908 0.49933 0.51076 0.52192 Eigenvalues --- 0.52438 0.53020 0.54020 0.55525 0.59861 Eigenvalues --- 0.63569 0.67248 1.30572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.59663593D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30665 0.69335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 -0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 -0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 3.14084 D97 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 -0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 -0.00000 0.00000 -0.00000 3.13812 D100 0.00407 0.00000 -0.00000 0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D102 0.01442 0.00000 0.00000 0.00000 0.00000 0.01443 D103 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 -0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 -0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D115 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 0.00000 3.14091 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 0.000014 0.000004 NO Predicted change in Energy=-1.363398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977009 7.926766 6.671598 2 9 0 -1.995472 10.816292 2.821816 3 9 0 2.361787 9.384842 -0.060045 4 8 0 1.085297 8.420442 4.463555 5 7 0 1.126580 11.194113 5.091346 6 7 0 2.136237 10.915692 5.946919 7 7 0 2.712309 12.610432 4.572619 8 7 0 -0.491014 7.381821 6.489710 9 7 0 3.766937 4.254413 11.993166 10 6 0 3.059182 11.788204 5.596782 11 6 0 1.491626 12.203738 4.282783 12 6 0 -0.102518 10.427937 5.113348 13 6 0 -0.055456 9.191602 4.176692 14 6 0 -1.349966 8.337167 4.372014 15 6 0 -1.364797 7.114927 3.443280 16 6 0 -1.476352 7.878740 5.801884 17 6 0 -2.193030 7.230520 8.033385 18 6 0 -0.873613 7.014396 7.765433 19 6 0 2.984407 4.723156 11.280991 20 6 0 0.121738 6.432064 8.682925 21 6 0 -0.114308 6.373272 10.060593 22 6 0 0.817883 5.811695 10.914939 23 6 0 2.013770 5.303426 10.398942 24 6 0 2.264815 5.364307 9.025746 25 6 0 1.323501 5.925055 8.179360 26 6 0 0.066497 9.650690 2.727067 27 6 0 1.175794 9.299309 1.962190 28 6 0 1.278325 9.739985 0.654535 29 6 0 0.313163 10.529157 0.055917 30 6 0 -0.798744 10.887123 0.807612 31 6 0 -0.898472 10.445636 2.113513 32 1 0 4.014100 11.838665 6.100862 33 1 0 0.844467 12.606673 3.517231 34 1 0 0.922080 7.982242 5.321106 35 1 0 -2.207824 8.970842 4.138288 36 1 0 -2.743220 7.005209 8.934116 37 1 0 -1.027530 6.784364 10.475250 38 1 0 0.628426 5.772119 11.981177 39 1 0 3.192597 4.970525 8.627367 40 1 0 1.512932 5.967239 7.114070 41 1 0 1.952791 8.684025 2.394457 42 1 0 0.432515 10.852800 -0.970793 43 1 0 -1.588973 11.502875 0.395268 44 1 0 -0.928851 11.082241 4.836469 45 1 0 -0.243750 10.104469 6.143915 46 1 0 -0.480486 6.499501 3.616467 47 1 0 -2.253827 6.508277 3.627322 48 1 0 -1.373906 7.424027 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912595 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478338 3.878236 5.597859 2.844130 0.000000 6 N 5.966919 5.181425 6.203063 3.087251 1.352380 7 N 7.662296 5.333615 5.655870 4.496118 2.188510 8 N 2.551514 5.245229 7.419558 2.769258 4.370995 9 N 9.342702 12.664015 13.174811 9.013436 10.137358 10 C 7.245795 5.847612 6.185644 4.064757 2.084073 11 C 6.630809 4.027317 5.250095 3.809345 1.344015 12 C 4.116637 2.997534 5.824503 2.421399 1.448513 13 C 4.044729 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698696 3.805794 5.595822 2.957751 5.055970 16 C 1.735131 4.216575 7.166719 2.940512 4.274554 17 C 1.718676 6.329079 9.533680 4.990694 5.948569 18 C 2.540310 6.336587 8.793459 4.088605 5.349911 19 C 8.188291 11.553490 12.277542 7.984608 9.145299 20 C 3.985199 7.619490 9.496116 4.762895 6.048657 21 C 4.700393 8.699373 10.845640 6.079210 7.033756 22 C 6.072947 9.922681 11.644797 6.964010 7.935991 23 C 6.758912 10.192082 11.232518 6.768062 7.978588 24 C 6.291656 9.293165 9.936080 5.616476 7.124726 25 C 4.977408 7.977660 8.996440 4.482287 6.110448 26 C 5.272018 2.370511 3.620361 2.359419 3.015915 27 C 6.427143 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671489 29 C 7.833576 3.614200 2.349418 4.946731 5.143866 30 C 6.920612 2.343969 3.605362 4.795836 4.706536 31 C 5.607241 1.357382 4.059424 3.682316 3.678116 32 H 8.031457 6.921874 6.834337 4.789876 3.126075 33 H 6.815808 3.428457 5.047708 4.298611 2.133718 34 H 4.126718 4.773929 5.744286 0.976757 3.226566 35 H 2.845944 2.276813 6.219223 3.354607 4.119405 36 H 2.454163 7.241802 10.612194 6.053623 6.876710 37 H 4.424175 8.704504 11.368482 6.578849 7.285087 38 H 6.770030 10.780650 12.690442 7.983544 8.781568 39 H 7.115367 9.736194 9.779957 5.803445 7.450162 40 H 4.918852 7.365165 7.991775 3.636798 5.617907 41 H 6.570411 4.507546 2.585150 2.259023 3.775761 42 H 8.865250 4.503370 2.589682 5.989543 6.111281 43 H 7.355781 2.554364 4.505760 5.762298 5.433480 44 H 4.185650 2.295045 6.138836 3.358725 2.074192 45 H 3.534338 3.822507 6.767259 2.725055 2.042799 46 H 4.195657 4.643419 5.469958 2.619017 5.176612 47 H 3.435509 4.390283 6.570783 3.937691 5.960501 48 H 4.593123 3.474833 4.882230 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436813 6.424553 0.000000 9 N 9.142698 11.224964 7.628817 0.000000 10 C 1.317460 1.358414 5.728649 9.908212 0.000000 11 C 2.200894 1.318890 5.661472 11.305698 2.087221 12 C 2.438189 3.602627 3.365134 10.020827 3.475684 13 C 3.302985 4.416524 2.969017 10.004188 4.296507 14 C 4.613321 5.899416 2.476918 10.046569 5.731518 15 C 5.742061 6.935328 3.180482 10.373900 6.785918 16 C 4.721748 6.437770 1.300356 8.885933 5.991414 17 C 6.056103 8.061185 2.302756 7.749728 7.368531 18 C 5.252266 7.373501 1.381613 6.857546 6.554325 19 C 8.217007 10.357867 6.488715 1.157267 9.068116 20 C 5.625553 7.859892 2.467325 5.383989 6.844055 21 C 6.528464 8.775522 3.729650 4.825812 7.701827 22 C 7.243623 9.488767 4.874542 3.504942 8.308122 23 C 7.164707 9.371570 5.086822 2.591442 8.136705 24 C 6.349298 8.516861 4.253990 3.506254 7.324976 25 C 5.527276 7.722151 2.875682 4.827685 6.637681 26 C 4.031315 4.377951 4.429003 11.343441 4.664804 27 C 4.406042 4.487622 5.191670 11.523258 4.790825 28 C 5.488864 5.064302 6.537642 12.839363 5.638480 29 C 6.178747 5.521612 7.207365 13.921167 6.310864 30 C 5.918395 5.428863 6.683418 13.782413 6.215439 31 C 4.911763 4.875580 5.357619 12.558058 5.440466 32 H 2.098082 2.150770 6.349071 9.607352 1.080977 33 H 3.229779 2.145388 6.157777 12.253267 3.146329 34 H 3.235885 5.018495 1.929501 8.155139 4.373620 35 H 5.091606 6.135386 3.316867 10.938079 6.148665 36 H 6.929958 8.955667 3.345055 7.701091 8.226950 37 H 6.898048 9.097830 4.065628 5.629532 8.095621 38 H 8.071065 10.295233 5.830994 3.486233 9.102876 39 H 6.606490 8.662554 4.894172 3.488737 7.462104 40 H 5.122298 7.213146 2.531139 5.640913 6.211013 41 H 4.199283 4.553891 4.943583 10.726034 4.595096 42 H 7.124701 6.246291 8.280079 14.923851 7.134942 43 H 6.711393 6.097373 7.438469 14.687995 6.981583 44 H 3.264292 3.957655 4.076519 10.949336 4.120785 45 H 2.522147 4.181758 2.755635 9.193612 3.747489 46 H 5.637463 6.960722 3.005682 9.656610 6.664929 47 H 6.639164 7.924165 3.473306 10.550680 7.744964 48 H 6.092318 6.951995 4.187288 11.338669 6.995595 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387873 1.551793 0.000000 14 C 4.799269 2.545000 1.563319 0.000000 15 C 5.895754 3.918994 2.562195 1.535135 0.000000 16 C 5.460968 2.976560 2.526618 1.506870 2.481707 17 C 7.237168 4.808361 4.825882 3.916767 4.665662 18 C 6.682251 4.390946 4.276525 3.673136 4.351135 19 C 10.351928 8.950612 8.926300 8.920865 9.277169 20 C 7.385801 5.362758 5.287019 4.937538 5.489077 21 C 8.363997 6.396537 6.524319 6.143588 6.775147 22 C 9.235673 7.470964 7.588838 7.340807 7.892288 23 C 9.235493 7.660078 7.623385 7.539374 7.942134 24 C 8.358907 6.822864 6.598876 6.600133 6.884960 25 C 7.391443 5.631155 5.347261 5.240381 5.574334 26 C 3.311993 2.515356 1.525467 2.537235 2.998609 27 C 3.731033 3.582970 2.536059 3.621109 3.663298 28 C 4.390872 4.718158 3.805955 4.763976 4.653399 29 C 4.696742 5.075494 4.348072 5.118546 5.093795 30 C 4.365327 4.385765 3.844213 4.417135 4.636445 31 C 3.675489 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222132 6.634954 7.636032 33 H 1.080389 2.862037 3.592696 4.875948 5.919932 34 H 4.384464 2.659773 1.930754 2.487759 3.083549 35 H 4.915122 2.739741 2.164000 1.091829 2.153636 36 H 8.160486 5.769458 5.885360 4.952579 5.662276 37 H 8.605952 6.548379 6.812602 6.305922 7.047810 38 H 10.068570 8.329346 8.548130 8.269998 8.869710 39 H 8.607444 7.279386 6.940882 7.076524 7.227936 40 H 6.849128 5.148824 4.635142 4.618616 4.803458 41 H 4.020799 3.828562 2.732591 3.865132 3.816869 42 H 5.526917 6.122380 5.430866 6.168568 6.056902 43 H 5.009398 5.062145 4.689651 5.088550 5.347403 44 H 2.724525 1.089771 2.184637 2.815756 4.227364 45 H 3.298829 1.089333 2.176866 2.736184 4.181810 46 H 6.072193 4.220915 2.782429 2.168840 1.091215 47 H 6.848089 4.711702 3.512104 2.171720 1.091911 48 H 5.883360 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763592 10.293901 6.770144 27 C 4.878026 7.244878 6.564947 10.538135 7.382438 28 C 6.127616 8.532007 7.913567 11.874378 8.759856 29 C 6.575957 8.988994 8.555620 12.916945 9.552386 30 C 5.869606 8.217455 7.963347 12.727858 9.094800 31 C 4.530671 6.859864 6.611976 11.483299 7.765742 32 H 6.776094 7.968570 7.066407 8.861403 7.144848 33 H 5.741009 7.650167 7.229978 11.269656 8.082853 34 H 2.448334 4.198268 3.183704 7.098947 3.787535 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489826 1.079255 2.204844 6.597067 2.932504 37 H 4.820731 2.742289 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644553 2.672308 3.401577 39 H 6.183863 5.870722 4.631890 2.673248 3.401376 40 H 3.783053 4.021837 2.686337 4.590884 2.147741 41 H 4.900823 7.148287 6.294728 9.783823 6.925959 42 H 7.639238 10.054333 9.631249 13.935239 10.622323 43 H 6.509880 8.772613 8.658956 13.615408 9.865339 44 H 3.390309 5.162768 5.012908 9.863235 6.125610 45 H 2.567131 3.953401 3.546069 8.109814 4.479588 46 H 2.769495 4.793366 4.199236 8.596849 5.102570 47 H 2.685397 4.465280 4.391482 9.444808 5.586433 48 H 3.436861 5.699102 5.407454 10.257624 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034598 9.074344 9.030406 7.929630 6.722195 27 C 8.706905 9.614742 9.372730 8.158678 7.075352 28 C 10.087027 10.996334 10.732073 9.497204 8.436748 29 C 10.841940 11.850214 11.712322 10.532922 9.391957 30 C 10.317992 11.425039 11.449083 10.364584 9.136121 31 C 8.964103 10.093779 10.177023 9.143590 7.884625 32 H 7.911621 8.349582 8.073671 7.316574 6.821309 33 H 9.087911 10.044826 10.102605 9.209397 8.161429 34 H 5.111323 6.001091 5.843993 4.730843 3.544399 35 H 6.797343 8.065861 8.394497 7.543131 6.170683 36 H 2.929074 4.246127 5.260298 5.270803 4.274882 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269348 9.062942 8.689301 7.422390 6.439955 42 H 11.918753 12.916342 12.750168 11.550397 10.430811 43 H 11.041104 12.200245 12.307982 11.270264 10.009329 44 H 7.080208 8.232711 8.543701 7.774594 6.545576 45 H 5.411004 6.505202 6.800858 6.088266 4.905794 46 H 6.455756 7.444900 7.324880 6.171356 4.940076 47 H 6.781058 7.939143 8.094374 7.132305 5.818803 48 H 7.837395 8.942183 8.944716 7.837472 6.554478 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635007 5.624315 6.446038 7.207851 7.217160 33 H 3.157124 3.669685 4.074453 4.071738 3.605416 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044747 4.092803 36 H 7.308936 8.320416 9.602254 10.029063 9.213594 37 H 8.333490 9.146134 10.511855 11.152732 10.504674 38 H 10.049758 10.635825 12.019116 12.842921 12.371282 39 H 8.154139 8.199418 9.485686 10.614108 10.587044 40 H 5.908111 6.144771 7.484266 8.489291 8.325894 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983698 4.915471 4.970129 4.035676 45 H 3.460783 4.488898 5.708139 6.128150 5.421871 46 H 3.319671 3.649496 4.729397 5.435580 5.219405 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194764 3.928536 4.238828 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478645 0.000000 33 H 3.111003 4.160716 0.000000 34 H 4.435242 5.004059 4.964409 0.000000 35 H 2.826505 7.126601 4.787636 3.488938 0.000000 36 H 7.858769 8.777870 8.578493 5.238593 5.210598 37 H 9.129085 8.372530 9.263783 5.639245 6.806678 38 H 11.024698 9.101860 10.881001 7.023348 8.932359 39 H 9.441609 7.364064 9.483563 5.015680 8.082012 40 H 7.132774 6.461894 7.580645 2.761170 5.632134 41 H 3.363317 5.285659 4.228022 3.181217 4.520389 42 H 3.383823 7.987990 4.836129 6.933093 6.051104 43 H 2.132349 8.003810 4.109337 6.554703 4.561181 44 H 2.796547 5.157871 2.684947 3.642913 2.565391 45 H 4.097461 4.597670 3.787440 2.557347 3.027414 46 H 4.243297 7.408117 6.250032 2.659231 3.059987 47 H 4.430733 8.591760 6.841197 3.889455 2.515438 48 H 3.071872 7.889226 5.747732 3.759635 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316778 0.000000 38 H 4.708831 2.456552 0.000000 39 H 6.282354 4.951177 4.297159 0.000000 40 H 4.743921 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819877 10.106351 7.360460 5.463437 42 H 11.090378 12.235023 13.914209 11.590681 9.507944 43 H 9.719733 11.143859 13.114561 11.545669 9.241611 44 H 6.058451 7.090651 9.037110 8.289169 6.108438 45 H 4.861892 5.513427 7.321446 6.658333 4.598239 46 H 5.801129 6.886458 8.469188 6.398314 4.060818 47 H 5.352430 6.962337 8.867706 7.551733 5.161260 48 H 6.692326 8.111157 9.929696 8.105114 5.719171 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969108 4.509652 0.000000 45 H 4.571748 7.185847 6.067297 1.770541 0.000000 46 H 3.490887 6.389659 6.052985 4.763501 4.409063 47 H 4.893819 6.872698 5.986169 4.913119 4.827654 48 H 3.557318 5.134215 4.548549 4.419581 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753748326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000017 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 1505. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000057 0.000000349 0.000000034 2 9 0.000000324 0.000000825 0.000000451 3 9 -0.000000003 0.000000565 0.000000036 4 8 -0.000000038 -0.000000041 -0.000000032 5 7 0.000000425 -0.000000030 0.000000281 6 7 0.000000472 -0.000000299 0.000000589 7 7 0.000000459 -0.000000115 0.000000687 8 7 -0.000000256 0.000000008 -0.000000240 9 7 -0.000000513 -0.000001641 -0.000000857 10 6 0.000000592 -0.000000705 0.000000239 11 6 0.000000632 0.000000007 0.000000592 12 6 0.000000289 -0.000000007 0.000000278 13 6 -0.000000028 0.000000303 0.000000153 14 6 -0.000000018 0.000000469 0.000000051 15 6 -0.000000328 0.000000658 -0.000000160 16 6 0.000000066 0.000000225 -0.000000057 17 6 -0.000000170 0.000000012 -0.000000133 18 6 -0.000000157 -0.000000205 -0.000000148 19 6 -0.000000415 -0.000001422 -0.000000691 20 6 -0.000000241 -0.000000496 -0.000000342 21 6 -0.000000197 -0.000000705 -0.000000343 22 6 -0.000000248 -0.000001010 -0.000000511 23 6 -0.000000358 -0.000001104 -0.000000574 24 6 -0.000000435 -0.000000880 -0.000000570 25 6 -0.000000302 -0.000000617 -0.000000465 26 6 0.000000076 0.000000506 0.000000196 27 6 0.000000080 0.000000415 0.000000064 28 6 -0.000000042 0.000000659 0.000000243 29 6 0.000000172 0.000000911 0.000000286 30 6 0.000000258 0.000000952 0.000000438 31 6 0.000000156 0.000000786 0.000000371 32 1 0.000000585 -0.000000713 0.000000431 33 1 0.000000633 0.000000249 0.000000689 34 1 -0.000000105 -0.000000049 -0.000000123 35 1 0.000000036 0.000000674 0.000000156 36 1 -0.000000134 -0.000000067 -0.000000139 37 1 -0.000000124 -0.000000616 -0.000000233 38 1 -0.000000241 -0.000001136 -0.000000465 39 1 -0.000000481 -0.000000997 -0.000000691 40 1 -0.000000361 -0.000000464 -0.000000469 41 1 -0.000000091 0.000000254 -0.000000033 42 1 0.000000162 0.000001050 0.000000392 43 1 0.000000314 0.000001158 0.000000568 44 1 0.000000390 0.000000331 0.000000437 45 1 0.000000283 0.000000008 0.000000303 46 1 -0.000000383 0.000000440 -0.000000303 47 1 -0.000000396 0.000000728 -0.000000246 48 1 -0.000000282 0.000000779 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001641 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000031 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 123 DE= 3.46D-11 DEPred=-1.36D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00258 0.00291 0.00359 0.00429 0.00552 Eigenvalues --- 0.00839 0.00987 0.01190 0.01486 0.01652 Eigenvalues --- 0.01815 0.01908 0.02028 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02240 0.02261 0.02265 0.02273 Eigenvalues --- 0.02290 0.02298 0.02313 0.02342 0.02453 Eigenvalues --- 0.02536 0.02571 0.02877 0.03316 0.04415 Eigenvalues --- 0.04783 0.04851 0.05194 0.05412 0.05533 Eigenvalues --- 0.05611 0.05944 0.06387 0.06728 0.07022 Eigenvalues --- 0.07261 0.08408 0.08577 0.09626 0.12636 Eigenvalues --- 0.14991 0.15288 0.15648 0.15900 0.15943 Eigenvalues --- 0.15976 0.15997 0.15999 0.16003 0.16014 Eigenvalues --- 0.16027 0.16032 0.16248 0.17218 0.17560 Eigenvalues --- 0.18984 0.19345 0.20757 0.21504 0.22025 Eigenvalues --- 0.22239 0.22567 0.23052 0.23286 0.23356 Eigenvalues --- 0.23808 0.24123 0.24566 0.24799 0.24959 Eigenvalues --- 0.24997 0.25191 0.25728 0.25942 0.26778 Eigenvalues --- 0.27339 0.29139 0.29604 0.30367 0.30632 Eigenvalues --- 0.32930 0.33704 0.34153 0.34532 0.34686 Eigenvalues --- 0.34725 0.34911 0.34998 0.35174 0.35495 Eigenvalues --- 0.35536 0.35565 0.35596 0.35608 0.35654 Eigenvalues --- 0.35814 0.36059 0.36079 0.36371 0.36464 Eigenvalues --- 0.38556 0.40380 0.40431 0.42187 0.42685 Eigenvalues --- 0.43257 0.43588 0.45589 0.45919 0.46121 Eigenvalues --- 0.46822 0.47234 0.47452 0.47647 0.47788 Eigenvalues --- 0.48407 0.48867 0.49868 0.51025 0.52152 Eigenvalues --- 0.52432 0.53014 0.54008 0.55520 0.59840 Eigenvalues --- 0.63527 0.67244 1.30409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.94301358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58309185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 -0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 -0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11359 -0.00000 0.00000 -0.00000 -0.00000 3.11358 D3 0.00692 0.00000 0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25994 -0.00000 0.00000 -0.00001 -0.00001 1.25993 D6 -0.84858 0.00000 0.00000 -0.00000 -0.00000 -0.84858 D7 -2.94677 0.00000 0.00000 -0.00000 -0.00000 -2.94678 D8 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D11 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0.00000 0.00000 0.00000 0.00655 D86 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D87 -3.11735 0.00000 0.00000 -0.00000 -0.00000 -3.11735 D88 0.01518 -0.00000 0.00000 -0.00000 -0.00000 0.01518 D89 3.13909 -0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D91 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D92 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13175 D93 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D94 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D95 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D96 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D102 0.01443 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 0.00000 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-0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 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 0.000015 0.000004 NO Predicted change in Energy=-6.934442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977010 7.926767 6.671597 2 9 0 -1.995464 10.816298 2.821822 3 9 0 2.361783 9.384834 -0.060049 4 8 0 1.085298 8.420433 4.463552 5 7 0 1.126585 11.194111 5.091341 6 7 0 2.136256 10.915682 5.946895 7 7 0 2.712300 12.610445 4.572611 8 7 0 -0.491014 7.381822 6.489712 9 7 0 3.766933 4.254416 11.993173 10 6 0 3.059194 11.788202 5.596755 11 6 0 1.491615 12.203751 4.282788 12 6 0 -0.102510 10.427932 5.113350 13 6 0 -0.055453 9.191598 4.176693 14 6 0 -1.349966 8.337168 4.372015 15 6 0 -1.364801 7.114928 3.443281 16 6 0 -1.476351 7.878741 5.801886 17 6 0 -2.193032 7.230519 8.033385 18 6 0 -0.873614 7.014395 7.765435 19 6 0 2.984404 4.723158 11.280997 20 6 0 0.121736 6.432064 8.682927 21 6 0 -0.114321 6.373252 10.060593 22 6 0 0.817869 5.811675 10.914940 23 6 0 2.013767 5.303427 10.398947 24 6 0 2.264822 5.364328 9.025754 25 6 0 1.323510 5.925075 8.179366 26 6 0 0.066500 9.650688 2.727067 27 6 0 1.175794 9.299304 1.962188 28 6 0 1.278324 9.739980 0.654533 29 6 0 0.313164 10.529157 0.055917 30 6 0 -0.798741 10.887126 0.807616 31 6 0 -0.898468 10.445638 2.113516 32 1 0 4.014119 11.838659 6.100821 33 1 0 0.844441 12.606696 3.517254 34 1 0 0.922082 7.982236 5.321105 35 1 0 -2.207821 8.970846 4.138291 36 1 0 -2.743223 7.005209 8.934115 37 1 0 -1.027551 6.784326 10.475247 38 1 0 0.628404 5.772084 11.981175 39 1 0 3.192613 4.970562 8.627377 40 1 0 1.512949 5.967274 7.114078 41 1 0 1.952789 8.684017 2.394453 42 1 0 0.432515 10.852799 -0.970793 43 1 0 -1.588968 11.502882 0.395274 44 1 0 -0.928846 11.082235 4.836476 45 1 0 -0.243736 10.104463 6.143917 46 1 0 -0.480492 6.499499 3.616467 47 1 0 -2.253833 6.508281 3.627324 48 1 0 -1.373910 7.424028 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912596 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649894 4.233975 4.798171 0.000000 5 N 5.478343 3.878228 5.597858 2.844137 0.000000 6 N 5.966934 5.181416 6.203043 3.087246 1.352380 7 N 7.662300 5.333599 5.655880 4.496135 2.188510 8 N 2.551514 5.245228 7.419560 2.769259 4.370997 9 N 9.342703 12.664012 13.174817 9.013438 10.137361 10 C 7.245807 5.847599 6.185627 4.064760 2.084073 11 C 6.630808 4.027303 5.250116 3.809365 1.344015 12 C 4.116639 2.997533 5.824504 2.421400 1.448513 13 C 4.044730 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994304 5.875191 2.438406 3.848747 15 C 3.698692 3.805797 5.595822 2.957750 5.055971 16 C 1.735132 4.216574 7.166719 2.940513 4.274556 17 C 1.718676 6.329078 9.533681 4.990696 5.948575 18 C 2.540310 6.336586 8.793462 4.088608 5.349916 19 C 8.188292 11.553488 12.277548 7.984610 9.145303 20 C 3.985199 7.619489 9.496120 4.762898 6.048662 21 C 4.700392 8.699378 10.845650 6.079220 7.033776 22 C 6.072946 9.922684 11.644806 6.964018 7.936009 23 C 6.758912 10.192081 11.232524 6.768064 7.978592 24 C 6.291657 9.293158 9.936080 5.616471 7.124715 25 C 4.977409 7.977652 8.996438 4.482280 6.110435 26 C 5.272018 2.370511 3.620362 2.359419 3.015913 27 C 6.427143 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671487 29 C 7.833575 3.614200 2.349418 4.946731 5.143862 30 C 6.920612 2.343969 3.605362 4.795836 4.706530 31 C 5.607241 1.357382 4.059424 3.682316 3.678110 32 H 8.031474 6.921860 6.834310 4.789876 3.126075 33 H 6.815799 3.428442 5.047754 4.298638 2.133718 34 H 4.126721 4.773929 5.744287 0.976756 3.226571 35 H 2.845944 2.276814 6.219222 3.354606 4.119403 36 H 2.454162 7.241801 10.612196 6.053625 6.876717 37 H 4.424174 8.704515 11.368495 6.578865 7.285119 38 H 6.770028 10.780656 12.690455 7.983556 8.781594 39 H 7.115369 9.736183 9.779952 5.803433 7.450141 40 H 4.918855 7.365152 7.991767 3.636780 5.617880 41 H 6.570412 4.507546 2.585150 2.259024 3.775764 42 H 8.865249 4.503370 2.589682 5.989544 6.111276 43 H 7.355780 2.554363 4.505760 5.762298 5.433472 44 H 4.185645 2.295044 6.138841 3.358725 2.074191 45 H 3.534345 3.822509 6.767258 2.725053 2.042800 46 H 4.195654 4.643421 5.469959 2.619015 5.176614 47 H 3.435504 4.390285 6.570783 3.937690 5.960501 48 H 4.593120 3.474837 4.882229 3.363344 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436819 6.424562 0.000000 9 N 9.142705 11.224982 7.628818 0.000000 10 C 1.317460 1.358414 5.728658 9.908228 0.000000 11 C 2.200894 1.318890 5.661477 11.305708 2.087221 12 C 2.438190 3.602626 3.365129 10.020821 3.475684 13 C 3.302980 4.416529 2.969017 10.004188 4.296504 14 C 4.613320 5.899419 2.476918 10.046570 5.731518 15 C 5.742057 6.935334 3.180484 10.373904 6.785917 16 C 4.721755 6.437774 1.300355 8.885933 5.991421 17 C 6.056121 8.061193 2.302756 7.749729 7.368548 18 C 5.252280 7.373512 1.381613 6.857546 6.554341 19 C 8.217016 10.357884 6.488716 1.157267 9.068133 20 C 5.625566 7.859906 2.467326 5.383989 6.844073 21 C 6.528498 8.775552 3.729652 4.825812 7.701866 22 C 7.243653 9.488798 4.874544 3.504942 8.308159 23 C 7.164717 9.371587 5.086823 2.591442 8.136723 24 C 6.349286 8.516861 4.253989 3.506254 7.324972 25 C 5.527264 7.722149 2.875680 4.827685 6.637675 26 C 4.031302 4.377951 4.429003 11.343442 4.664792 27 C 4.406025 4.487629 5.191672 11.523262 4.790812 28 C 5.488845 5.064306 6.537643 12.839367 5.638462 29 C 6.178729 5.521607 7.207366 13.921170 6.310844 30 C 5.918380 5.428852 6.683418 13.782414 6.215420 31 C 4.911750 4.875570 5.357619 12.558058 5.440451 32 H 2.098082 2.150770 6.349083 9.607375 1.080977 33 H 3.229779 2.145388 6.157780 12.253275 3.146329 34 H 3.235883 5.018510 1.929502 8.155141 4.373626 35 H 5.091606 6.135382 3.316867 10.938079 6.148663 36 H 6.929979 8.955676 3.345055 7.701093 8.226970 37 H 6.898098 9.097871 4.065632 5.629531 8.095674 38 H 8.071107 10.295272 5.830997 3.486234 9.102925 39 H 6.606461 8.662543 4.894170 3.488738 7.462083 40 H 5.122262 7.213128 2.531136 5.640912 6.210985 41 H 4.199266 4.553907 4.943585 10.726039 4.595087 42 H 7.124682 6.246285 8.280080 14.923854 7.134921 43 H 6.711379 6.097357 7.438469 14.687995 6.981563 44 H 3.264295 3.957650 4.076511 10.949327 4.120785 45 H 2.522153 4.181758 2.755630 9.193602 3.747493 46 H 5.637459 6.960732 3.005685 9.656615 6.664930 47 H 6.639163 7.924169 3.473308 10.550686 7.744964 48 H 6.092311 6.951999 4.187290 11.338673 6.995589 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387881 1.551793 0.000000 14 C 4.799271 2.544998 1.563318 0.000000 15 C 5.895761 3.918993 2.562195 1.535135 0.000000 16 C 5.460969 2.976558 2.526618 1.506870 2.481707 17 C 7.237170 4.808361 4.825883 3.916766 4.665660 18 C 6.682256 4.390944 4.276526 3.673137 4.351136 19 C 10.351937 8.950606 8.926300 8.920866 9.277173 20 C 7.385808 5.362754 5.287020 4.937539 5.489079 21 C 8.364017 6.396545 6.524326 6.143590 6.775146 22 C 9.235692 7.470969 7.588844 7.340810 7.892288 23 C 9.235502 7.660073 7.623385 7.539376 7.942138 24 C 8.358904 6.822848 6.598869 6.600133 6.884967 25 C 7.391438 5.631138 5.347253 5.240380 5.574341 26 C 3.312001 2.515356 1.525467 2.537235 2.998610 27 C 3.731050 3.582971 2.536060 3.621109 3.663299 28 C 4.390887 4.718159 3.805955 4.763976 4.653399 29 C 4.696749 5.075495 4.348072 5.118546 5.093795 30 C 4.365324 4.385766 3.844213 4.417135 4.636446 31 C 3.675486 3.103685 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222128 6.634954 7.636029 33 H 1.080389 2.862036 3.592710 4.875952 5.919944 34 H 4.384479 2.659771 1.930754 2.487759 3.083550 35 H 4.915118 2.739740 2.163999 1.091829 2.153636 36 H 8.160486 5.769459 5.885361 4.952579 5.662274 37 H 8.605981 6.548398 6.812615 6.305926 7.047807 38 H 10.068597 8.329357 8.548140 8.270001 8.869709 39 H 8.607431 7.279363 6.940870 7.076522 7.227945 40 H 6.849110 5.148795 4.635126 4.618613 4.803469 41 H 4.020823 3.828563 2.732591 3.865132 3.816869 42 H 5.526923 6.122381 5.430866 6.168568 6.056903 43 H 5.009389 5.062145 4.689651 5.088550 5.347404 44 H 2.724518 1.089772 2.184636 2.815751 4.227360 45 H 3.298826 1.089333 2.176866 2.736185 4.181811 46 H 6.072205 4.220914 2.782429 2.168840 1.091215 47 H 6.848094 4.711701 3.512103 2.171720 1.091911 48 H 5.883368 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160342 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254575 5.763593 10.293902 6.770145 27 C 4.878027 7.244880 6.564949 10.538139 7.382441 28 C 6.127616 8.532008 7.913569 11.874382 8.759858 29 C 6.575957 8.988994 8.555621 12.916948 9.552388 30 C 5.869605 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859864 6.611976 11.483299 7.765742 32 H 6.776103 7.968593 7.066428 8.861427 7.144872 33 H 5.741008 7.650161 7.229978 11.269663 8.082857 34 H 2.448334 4.198270 3.183707 7.098949 3.787537 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820734 2.742284 2.723915 4.581859 2.158092 38 H 6.859419 5.066812 4.644552 2.672308 3.401577 39 H 6.183861 5.870724 4.631890 2.673248 3.401376 40 H 3.783051 4.021841 2.686338 4.590883 2.147741 41 H 4.900823 7.148289 6.294731 9.783828 6.925962 42 H 7.639238 10.054333 9.631251 13.935242 10.622325 43 H 6.509879 8.772612 8.658956 13.615408 9.865339 44 H 3.390302 5.162761 5.012900 9.863226 6.125602 45 H 2.567131 3.953403 3.546066 8.109804 4.479582 46 H 2.769494 4.793365 4.199237 8.596854 5.102572 47 H 2.685397 4.465277 4.391482 9.444813 5.586435 48 H 3.436861 5.699100 5.407455 10.257628 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034606 9.074351 9.030408 7.929625 6.722189 27 C 8.706913 9.614751 9.372733 8.158675 7.075348 28 C 10.087036 10.996343 10.732077 9.497202 8.436744 29 C 10.841948 11.850221 11.712325 10.532919 9.391953 30 C 10.317998 11.425045 11.449084 10.364580 9.136115 31 C 8.964109 10.093785 10.177023 9.143585 7.884619 32 H 7.911668 8.349628 8.073695 7.316572 6.821305 33 H 9.087923 10.044839 10.102611 9.209395 8.161425 34 H 5.111332 6.001099 5.843995 4.730837 3.544392 35 H 6.797345 8.065863 8.394497 7.543130 6.170681 36 H 2.929070 4.246124 5.260299 5.270807 4.274886 37 H 1.083932 2.131891 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269358 9.062952 8.689305 7.422388 6.439951 42 H 11.918760 12.916349 12.750171 11.550394 10.430808 43 H 11.041109 12.200249 12.307982 11.270258 10.009323 44 H 7.080210 8.232712 8.543692 7.774575 6.545557 45 H 5.411011 6.505205 6.800849 6.088245 4.905772 46 H 6.455756 7.444901 7.324885 6.171365 4.940084 47 H 6.781054 7.939141 8.094378 7.132315 5.818814 48 H 7.837395 8.942185 8.944720 7.837478 6.554484 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634992 5.624295 6.446012 7.207824 7.217136 33 H 3.157146 3.669723 4.074492 4.071766 3.605427 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036354 4.988120 5.044746 4.092803 36 H 7.308936 8.320417 9.602255 10.029063 9.213593 37 H 8.333503 9.146148 10.511868 11.152744 10.504686 38 H 10.049768 10.635837 12.019128 12.842932 12.371291 39 H 8.154129 8.199410 9.485679 10.614101 10.587035 40 H 5.908098 6.144760 7.484256 8.489281 8.325883 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983702 4.915475 4.970133 4.035680 45 H 3.460783 4.488897 5.708139 6.128152 5.421873 46 H 3.319672 3.649497 4.729398 5.435581 5.219406 47 H 4.008632 4.724915 5.635379 5.959183 5.407618 48 H 2.672431 3.194764 3.928537 4.238829 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478628 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004063 4.964427 0.000000 35 H 2.826505 7.126599 4.787630 3.488938 0.000000 36 H 7.858769 8.777897 8.578484 5.238596 5.210597 37 H 9.129097 8.372594 9.263802 5.639259 6.806682 38 H 11.024706 9.101921 10.881019 7.023358 8.932362 39 H 9.441599 7.364042 9.483555 5.015669 8.082009 40 H 7.132762 6.461865 7.580632 2.761150 5.632130 41 H 3.363317 5.285641 4.228064 3.181217 4.520389 42 H 3.383823 7.987961 4.836155 6.933093 6.051103 43 H 2.132349 8.003787 4.109337 6.554703 4.561180 44 H 2.796549 5.157873 2.684935 3.642910 2.565386 45 H 4.097463 4.597676 3.787435 2.557342 3.027417 46 H 4.243298 7.408115 6.250052 2.659231 3.059987 47 H 4.430735 8.591760 6.841205 3.889456 2.515438 48 H 3.071874 7.889218 5.747747 3.759636 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708826 2.456551 0.000000 39 H 6.282359 4.951177 4.297158 0.000000 40 H 4.743928 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819892 10.106364 7.360452 5.463425 42 H 11.090377 12.235036 13.914220 11.590674 9.507935 43 H 9.719732 11.143869 13.114568 11.545660 9.241601 44 H 6.058445 7.090663 9.037116 8.289144 6.108409 45 H 4.861895 5.513447 7.321456 6.658304 4.598205 46 H 5.801127 6.886455 8.469187 6.398326 4.060832 47 H 5.352427 6.962329 8.867700 7.551748 5.161278 48 H 6.692325 8.111156 9.929696 8.105122 5.719179 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969113 4.509655 0.000000 45 H 4.571747 7.185848 6.067300 1.770541 0.000000 46 H 3.490887 6.389660 6.052986 4.763498 4.409061 47 H 4.893819 6.872698 5.986170 4.913114 4.827655 48 H 3.557318 5.134216 4.548551 4.419580 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751500093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000009 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1362 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3509 3431. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000052 0.000000359 -0.000000023 2 9 0.000000251 0.000000836 0.000000463 3 9 -0.000000073 0.000000601 0.000000099 4 8 -0.000000106 0.000000104 -0.000000048 5 7 0.000000542 -0.000000202 0.000000635 6 7 0.000000163 -0.000000272 -0.000000002 7 7 0.000000981 -0.000000224 0.000000402 8 7 -0.000000095 -0.000000105 0.000000014 9 7 -0.000000491 -0.000001660 -0.000000827 10 6 0.000000475 -0.000000414 0.000000788 11 6 0.000000351 -0.000000224 0.000000605 12 6 0.000000408 0.000000329 0.000000391 13 6 0.000000154 0.000000306 0.000000084 14 6 -0.000000097 0.000000460 -0.000000020 15 6 -0.000000287 0.000000585 -0.000000199 16 6 -0.000000240 0.000000253 -0.000000073 17 6 -0.000000031 -0.000000055 -0.000000106 18 6 -0.000000142 -0.000000155 -0.000000275 19 6 -0.000000309 -0.000001471 -0.000000625 20 6 -0.000000246 -0.000000501 -0.000000360 21 6 -0.000000193 -0.000000636 -0.000000415 22 6 -0.000000331 -0.000000919 -0.000000390 23 6 -0.000000423 -0.000001074 -0.000000633 24 6 -0.000000401 -0.000000949 -0.000000732 25 6 -0.000000444 -0.000000618 -0.000000445 26 6 0.000000117 0.000000487 0.000000170 27 6 -0.000000116 0.000000484 0.000000189 28 6 0.000000129 0.000000606 0.000000110 29 6 0.000000122 0.000000912 0.000000362 30 6 0.000000176 0.000000968 0.000000454 31 6 0.000000321 0.000000673 0.000000363 32 1 0.000000584 -0.000000686 0.000000432 33 1 0.000000616 0.000000237 0.000000580 34 1 -0.000000086 -0.000000074 -0.000000110 35 1 0.000000036 0.000000618 0.000000165 36 1 -0.000000135 -0.000000068 -0.000000149 37 1 -0.000000095 -0.000000568 -0.000000242 38 1 -0.000000205 -0.000001104 -0.000000453 39 1 -0.000000484 -0.000001045 -0.000000681 40 1 -0.000000386 -0.000000507 -0.000000451 41 1 -0.000000067 0.000000242 -0.000000028 42 1 0.000000176 0.000001057 0.000000364 43 1 0.000000323 0.000001162 0.000000547 44 1 0.000000419 0.000000282 0.000000502 45 1 0.000000293 -0.000000023 0.000000221 46 1 -0.000000410 0.000000449 -0.000000308 47 1 -0.000000403 0.000000738 -0.000000243 48 1 -0.000000291 0.000000807 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001660 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000079 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 36 124 DE= -7.96D-11 DEPred=-6.93D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00272 0.00315 0.00416 0.00554 Eigenvalues --- 0.00843 0.00984 0.01236 0.01484 0.01655 Eigenvalues --- 0.01815 0.01908 0.02029 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02241 0.02260 0.02264 0.02272 Eigenvalues --- 0.02288 0.02298 0.02312 0.02342 0.02455 Eigenvalues --- 0.02535 0.02571 0.02891 0.03317 0.04428 Eigenvalues --- 0.04773 0.04878 0.05192 0.05412 0.05533 Eigenvalues --- 0.05611 0.05945 0.06717 0.06975 0.07058 Eigenvalues --- 0.07254 0.08412 0.08576 0.09634 0.12620 Eigenvalues --- 0.14989 0.15411 0.15671 0.15900 0.15943 Eigenvalues --- 0.15975 0.15997 0.15999 0.16004 0.16013 Eigenvalues --- 0.16029 0.16048 0.16248 0.17206 0.17563 Eigenvalues --- 0.18995 0.19340 0.20768 0.21493 0.22030 Eigenvalues --- 0.22315 0.22560 0.23052 0.23291 0.23471 Eigenvalues --- 0.23815 0.24124 0.24558 0.24796 0.24958 Eigenvalues --- 0.24999 0.25199 0.25735 0.25954 0.26773 Eigenvalues --- 0.27533 0.29144 0.29602 0.30368 0.30755 Eigenvalues --- 0.32925 0.33704 0.34158 0.34550 0.34686 Eigenvalues --- 0.34726 0.34933 0.35034 0.35225 0.35496 Eigenvalues --- 0.35537 0.35566 0.35597 0.35611 0.35662 Eigenvalues --- 0.35815 0.36068 0.36081 0.36371 0.36467 Eigenvalues --- 0.38753 0.40389 0.40409 0.42293 0.42734 Eigenvalues --- 0.43313 0.43674 0.45606 0.46044 0.46131 Eigenvalues --- 0.46810 0.47247 0.47461 0.47669 0.47842 Eigenvalues --- 0.48426 0.48926 0.49956 0.51094 0.52311 Eigenvalues --- 0.52475 0.53022 0.54025 0.55522 0.59872 Eigenvalues --- 0.63578 0.67263 1.30573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.63062349D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21233 0.78767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 0.00000 2.48964 R11 2.56703 0.00000 -0.00000 0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 0.00000 2.18692 R16 2.04275 0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 0.00000 -0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 -0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 0.00000 -0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 0.00000 -0.00000 2.06210 R27 2.06341 0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 -0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.323972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977008 7.926771 6.671599 2 9 0 -1.995470 10.816292 2.821815 3 9 0 2.361788 9.384840 -0.060044 4 8 0 1.085298 8.420441 4.463555 5 7 0 1.126579 11.194114 5.091345 6 7 0 2.136239 10.915692 5.946914 7 7 0 2.712302 12.610440 4.572620 8 7 0 -0.491013 7.381821 6.489710 9 7 0 3.766935 4.254407 11.993165 10 6 0 3.059182 11.788207 5.596776 11 6 0 1.491620 12.203745 4.282786 12 6 0 -0.102517 10.427937 5.113347 13 6 0 -0.055456 9.191601 4.176692 14 6 0 -1.349966 8.337167 4.372014 15 6 0 -1.364796 7.114926 3.443281 16 6 0 -1.476351 7.878741 5.801885 17 6 0 -2.193028 7.230524 8.033387 18 6 0 -0.873612 7.014397 7.765434 19 6 0 2.984406 4.723151 11.280990 20 6 0 0.121738 6.432064 8.682925 21 6 0 -0.114309 6.373270 10.060594 22 6 0 0.817882 5.811691 10.914939 23 6 0 2.013769 5.303423 10.398942 24 6 0 2.264814 5.364305 9.025746 25 6 0 1.323501 5.925055 8.179360 26 6 0 0.066499 9.650689 2.727066 27 6 0 1.175795 9.299308 1.962190 28 6 0 1.278327 9.739983 0.654535 29 6 0 0.313165 10.529155 0.055916 30 6 0 -0.798742 10.887121 0.807611 31 6 0 -0.898471 10.445635 2.113513 32 1 0 4.014101 11.838668 6.100853 33 1 0 0.844456 12.606683 3.517239 34 1 0 0.922081 7.982241 5.321107 35 1 0 -2.207822 8.970842 4.138288 36 1 0 -2.743219 7.005216 8.934119 37 1 0 -1.027530 6.784362 10.475251 38 1 0 0.628425 5.772115 11.981177 39 1 0 3.192597 4.970523 8.627366 40 1 0 1.512933 5.967240 7.114070 41 1 0 1.952792 8.684024 2.394458 42 1 0 0.432517 10.852797 -0.970794 43 1 0 -1.588971 11.502873 0.395267 44 1 0 -0.928852 11.082239 4.836468 45 1 0 -0.243749 10.104469 6.143914 46 1 0 -0.480485 6.499500 3.616469 47 1 0 -2.253826 6.508276 3.627324 48 1 0 -1.373905 7.424025 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912594 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649892 4.233975 4.798171 0.000000 5 N 5.478335 3.878235 5.597859 2.844132 0.000000 6 N 5.966918 5.181423 6.203058 3.087249 1.352380 7 N 7.662292 5.333611 5.655876 4.496124 2.188510 8 N 2.551514 5.245230 7.419559 2.769259 4.370996 9 N 9.342702 12.664016 13.174811 9.013437 10.137364 10 C 7.245793 5.847609 6.185641 4.064758 2.084073 11 C 6.630804 4.027314 5.250104 3.809352 1.344015 12 C 4.116634 2.997534 5.824503 2.421399 1.448513 13 C 4.044728 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698697 3.805795 5.595822 2.957751 5.055971 16 C 1.735131 4.216575 7.166719 2.940512 4.274553 17 C 1.718676 6.329079 9.533680 4.990694 5.948567 18 C 2.540310 6.336587 8.793460 4.088606 5.349912 19 C 8.188291 11.553491 12.277543 7.984609 9.145304 20 C 3.985199 7.619491 9.496117 4.762896 6.048659 21 C 4.700393 8.699375 10.845641 6.079211 7.033759 22 C 6.072947 9.922683 11.644797 6.964011 7.935995 23 C 6.758912 10.192084 11.232519 6.768063 7.978592 24 C 6.291656 9.293166 9.936080 5.616476 7.124729 25 C 4.977408 7.977660 8.996440 4.482287 6.110450 26 C 5.272017 2.370511 3.620362 2.359419 3.015915 27 C 6.427143 3.618994 2.345918 2.652814 3.658459 28 C 7.589511 4.071031 1.345600 4.035726 4.671489 29 C 7.833575 3.614200 2.349418 4.946731 5.143866 30 C 6.920612 2.343969 3.605362 4.795836 4.706536 31 C 5.607240 1.357382 4.059424 3.682316 3.678115 32 H 8.031456 6.921871 6.834330 4.789876 3.126075 33 H 6.815801 3.428454 5.047725 4.298621 2.133718 34 H 4.126718 4.773929 5.744286 0.976756 3.226567 35 H 2.845944 2.276813 6.219223 3.354606 4.119404 36 H 2.454163 7.241801 10.612195 6.053622 6.876708 37 H 4.424175 8.704507 11.368483 6.578851 7.285090 38 H 6.770030 10.780652 12.690443 7.983546 8.781573 39 H 7.115367 9.736194 9.779956 5.803444 7.450166 40 H 4.918852 7.365164 7.991775 3.636797 5.617909 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865250 4.503370 2.589682 5.989543 6.111280 43 H 7.355780 2.554364 4.505760 5.762298 5.433479 44 H 4.185645 2.295045 6.138837 3.358725 2.074192 45 H 3.534335 3.822507 6.767259 2.725055 2.042799 46 H 4.195659 4.643419 5.469959 2.619016 5.176612 47 H 3.435511 4.390283 6.570784 3.937690 5.960501 48 H 4.593124 3.474834 4.882231 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436815 6.424556 0.000000 9 N 9.142705 11.224974 7.628818 0.000000 10 C 1.317460 1.358414 5.728652 9.908222 0.000000 11 C 2.200894 1.318890 5.661475 11.305706 2.087221 12 C 2.438190 3.602626 3.365134 10.020830 3.475684 13 C 3.302983 4.416526 2.969018 10.004190 4.296506 14 C 4.613320 5.899417 2.476918 10.046569 5.731518 15 C 5.742060 6.935331 3.180482 10.373898 6.785917 16 C 4.721749 6.437770 1.300355 8.885933 5.991414 17 C 6.056103 8.061183 2.302756 7.749728 7.368531 18 C 5.252269 7.373503 1.381613 6.857546 6.554328 19 C 8.217014 10.357876 6.488715 1.157267 9.068125 20 C 5.625557 7.859896 2.467325 5.383989 6.844060 21 C 6.528470 8.775527 3.729650 4.825812 7.701834 22 C 7.243630 9.488774 4.874543 3.504942 8.308130 23 C 7.164714 9.371578 5.086822 2.591442 8.136714 24 C 6.349302 8.516869 4.253990 3.506254 7.324983 25 C 5.527279 7.722157 2.875682 4.827685 6.637686 26 C 4.031312 4.377953 4.429003 11.343442 4.664801 27 C 4.406038 4.487626 5.191671 11.523259 4.790822 28 C 5.488860 5.064306 6.537642 12.839364 5.638476 29 C 6.178743 5.521614 7.207366 13.921168 6.310860 30 C 5.918392 5.428863 6.683418 13.782414 6.215435 31 C 4.911760 4.875579 5.357619 12.558059 5.440463 32 H 2.098082 2.150770 6.349075 9.607364 1.080977 33 H 3.229779 2.145388 6.157779 12.253274 3.146329 34 H 3.235884 5.018501 1.929501 8.155140 4.373622 35 H 5.091605 6.135385 3.316867 10.938080 6.148664 36 H 6.929959 8.955664 3.345055 7.701092 8.226950 37 H 6.898055 9.097834 4.065629 5.629532 8.095628 38 H 8.071073 10.295240 5.830995 3.486234 9.102885 39 H 6.606493 8.662563 4.894171 3.488737 7.462111 40 H 5.122298 7.213152 2.531139 5.640913 6.211016 41 H 4.199278 4.553898 4.943583 10.726035 4.595094 42 H 7.124697 6.246292 8.280079 14.923851 7.134938 43 H 6.711390 6.097371 7.438469 14.687997 6.981578 44 H 3.264293 3.957653 4.076519 10.949339 4.120785 45 H 2.522149 4.181758 2.755636 9.193615 3.747491 46 H 5.637461 6.960726 3.005681 9.656607 6.664929 47 H 6.639163 7.924167 3.473305 10.550677 7.744964 48 H 6.092316 6.951998 4.187288 11.338667 6.995594 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387876 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895757 3.918993 2.562195 1.535135 0.000000 16 C 5.460967 2.976558 2.526617 1.506870 2.481707 17 C 7.237165 4.808359 4.825882 3.916767 4.665662 18 C 6.682252 4.390946 4.276525 3.673136 4.351135 19 C 10.351935 8.950614 8.926301 8.920865 9.277167 20 C 7.385804 5.362758 5.287020 4.937538 5.489077 21 C 8.364000 6.396539 6.524320 6.143588 6.775146 22 C 9.235677 7.470966 7.588839 7.340808 7.892287 23 C 9.235499 7.660080 7.623386 7.539374 7.942132 24 C 8.358913 6.822865 6.598876 6.600133 6.884959 25 C 7.391448 5.631155 5.347260 5.240381 5.574333 26 C 3.311997 2.515356 1.525467 2.537235 2.998610 27 C 3.731040 3.582970 2.536060 3.621110 3.663299 28 C 4.390879 4.718159 3.805955 4.763976 4.653400 29 C 4.696747 5.075495 4.348072 5.118547 5.093795 30 C 4.365328 4.385766 3.844213 4.417135 4.636445 31 C 3.675490 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222131 6.634953 7.636031 33 H 1.080389 2.862037 3.592701 4.875950 5.919937 34 H 4.384470 2.659773 1.930754 2.487759 3.083549 35 H 4.915121 2.739740 2.163999 1.091829 2.153636 36 H 8.160481 5.769455 5.885360 4.952579 5.662277 37 H 8.605954 6.548381 6.812603 6.305923 7.047810 38 H 10.068575 8.329348 8.548132 8.269999 8.869709 39 H 8.607450 7.279387 6.940882 7.076524 7.227935 40 H 6.849132 5.148823 4.635141 4.618615 4.803457 41 H 4.020807 3.828562 2.732591 3.865133 3.816870 42 H 5.526921 6.122381 5.430866 6.168569 6.056903 43 H 5.009397 5.062145 4.689651 5.088550 5.347403 44 H 2.724522 1.089772 2.184637 2.815755 4.227362 45 H 3.298827 1.089333 2.176866 2.736183 4.181810 46 H 6.072197 4.220914 2.782429 2.168840 1.091215 47 H 6.848091 4.711701 3.512103 2.171720 1.091911 48 H 5.883364 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763592 10.293902 6.770144 27 C 4.878027 7.244879 6.564947 10.538136 7.382439 28 C 6.127616 8.532007 7.913568 11.874378 8.759856 29 C 6.575957 8.988994 8.555620 12.916946 9.552387 30 C 5.869606 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859863 6.611976 11.483301 7.765743 32 H 6.776095 7.968571 7.066411 8.861415 7.144855 33 H 5.741009 7.650162 7.229978 11.269662 8.082855 34 H 2.448333 4.198267 3.183704 7.098948 3.787535 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820732 2.742288 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644552 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590884 2.147741 41 H 4.900823 7.148287 6.294729 9.783824 6.925959 42 H 7.639238 10.054333 9.631250 13.935240 10.622324 43 H 6.509880 8.772612 8.658956 13.615410 9.865339 44 H 3.390307 5.162764 5.012906 9.863237 6.125610 45 H 2.567130 3.953398 3.546068 8.109816 4.479589 46 H 2.769494 4.793367 4.199236 8.596847 5.102568 47 H 2.685397 4.465280 4.391481 9.444806 5.586432 48 H 3.436861 5.699102 5.407454 10.257623 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034600 9.074345 9.030407 7.929630 6.722195 27 C 8.706906 9.614743 9.372730 8.158678 7.075352 28 C 10.087028 10.996335 10.732074 9.497204 8.436748 29 C 10.841941 11.850215 11.712323 10.532922 9.391957 30 C 10.317993 11.425040 11.449084 10.364584 9.136121 31 C 8.964104 10.093781 10.177024 9.143591 7.884625 32 H 7.911630 8.349592 8.073681 7.316582 6.821315 33 H 9.087912 10.044829 10.102610 9.209402 8.161434 34 H 5.111324 6.001092 5.843994 4.730843 3.544399 35 H 6.797344 8.065862 8.394497 7.543131 6.170683 36 H 2.929073 4.246126 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269349 9.062943 8.689301 7.422390 6.439955 42 H 11.918754 12.916343 12.750169 11.550397 10.430811 43 H 11.041105 12.200246 12.307983 11.270264 10.009329 44 H 7.080209 8.232713 8.543702 7.774594 6.545576 45 H 5.411005 6.505204 6.800860 6.088267 4.905794 46 H 6.455755 7.444898 7.324879 6.171354 4.940074 47 H 6.781056 7.939141 8.094372 7.132303 5.818802 48 H 7.837394 8.942183 8.944715 7.837470 6.554477 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635003 5.624310 6.446032 7.207844 7.217154 33 H 3.157133 3.669699 4.074468 4.071750 3.605423 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044747 4.092804 36 H 7.308935 8.320416 9.602254 10.029063 9.213593 37 H 8.333492 9.146135 10.511857 11.152734 10.504676 38 H 10.049759 10.635826 12.019117 12.842923 12.371284 39 H 8.154139 8.199417 9.485685 10.614108 10.587044 40 H 5.908110 6.144770 7.484265 8.489290 8.325893 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915471 4.970129 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649497 4.729397 5.435580 5.219405 47 H 4.008631 4.724916 5.635380 5.959183 5.407618 48 H 2.672430 3.194765 3.928538 4.238829 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478641 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004060 4.964416 0.000000 35 H 2.826505 7.126600 4.787635 3.488938 0.000000 36 H 7.858769 8.777871 8.578486 5.238593 5.210598 37 H 9.129087 8.372539 9.263783 5.639246 6.806679 38 H 11.024700 9.101872 10.881003 7.023349 8.932360 39 H 9.441609 7.364072 9.483570 5.015680 8.082011 40 H 7.132774 6.461897 7.580650 2.761169 5.632133 41 H 3.363317 5.285654 4.228037 3.181217 4.520390 42 H 3.383823 7.987984 4.836140 6.933093 6.051105 43 H 2.132349 8.003805 4.109340 6.554703 4.561180 44 H 2.796547 5.157871 2.684942 3.642912 2.565389 45 H 4.097462 4.597672 3.787438 2.557347 3.027413 46 H 4.243297 7.408116 6.250040 2.659230 3.059987 47 H 4.430734 8.591760 6.841201 3.889455 2.515438 48 H 3.071873 7.889224 5.747739 3.759635 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316776 0.000000 38 H 4.708830 2.456551 0.000000 39 H 6.282355 4.951177 4.297158 0.000000 40 H 4.743922 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819878 10.106352 7.360459 5.463436 42 H 11.090378 12.235025 13.914211 11.590680 9.507944 43 H 9.719733 11.143861 13.114563 11.545668 9.241610 44 H 6.058447 7.090652 9.037112 8.289169 6.108436 45 H 4.861888 5.513429 7.321449 6.658334 4.598238 46 H 5.801130 6.886457 8.469186 6.398312 4.060817 47 H 5.352432 6.962336 8.867704 7.551731 5.161259 48 H 6.692327 8.111157 9.929695 8.105112 5.719170 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969109 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490887 6.389659 6.052985 4.763499 4.409062 47 H 4.893820 6.872699 5.986169 4.913117 4.827653 48 H 3.557319 5.134216 4.548549 4.419580 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752501000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3001 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3131 1504. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000076 0.000000335 -0.000000000 2 9 0.000000298 0.000000835 0.000000470 3 9 -0.000000060 0.000000572 0.000000074 4 8 -0.000000042 0.000000038 -0.000000050 5 7 0.000000351 -0.000000068 0.000000439 6 7 0.000000513 -0.000000493 0.000000227 7 7 0.000000654 -0.000000248 0.000000681 8 7 -0.000000137 -0.000000010 -0.000000116 9 7 -0.000000448 -0.000001667 -0.000000784 10 6 0.000000568 -0.000000427 0.000000410 11 6 0.000000607 0.000000080 0.000000606 12 6 0.000000257 0.000000111 0.000000338 13 6 0.000000092 0.000000315 0.000000137 14 6 -0.000000080 0.000000455 0.000000030 15 6 -0.000000296 0.000000616 -0.000000168 16 6 -0.000000120 0.000000246 -0.000000034 17 6 -0.000000129 -0.000000016 -0.000000143 18 6 -0.000000164 -0.000000187 -0.000000255 19 6 -0.000000552 -0.000001344 -0.000000841 20 6 -0.000000247 -0.000000496 -0.000000348 21 6 -0.000000213 -0.000000742 -0.000000321 22 6 -0.000000210 -0.000001065 -0.000000490 23 6 -0.000000343 -0.000001108 -0.000000562 24 6 -0.000000391 -0.000000866 -0.000000519 25 6 -0.000000288 -0.000000596 -0.000000455 26 6 0.000000089 0.000000498 0.000000213 27 6 0.000000017 0.000000430 0.000000076 28 6 0.000000037 0.000000641 0.000000169 29 6 0.000000143 0.000000899 0.000000345 30 6 0.000000259 0.000000970 0.000000413 31 6 0.000000191 0.000000768 0.000000364 32 1 0.000000566 -0.000000739 0.000000397 33 1 0.000000579 0.000000260 0.000000674 34 1 -0.000000086 -0.000000081 -0.000000103 35 1 0.000000019 0.000000640 0.000000161 36 1 -0.000000132 -0.000000074 -0.000000148 37 1 -0.000000151 -0.000000647 -0.000000248 38 1 -0.000000264 -0.000001174 -0.000000487 39 1 -0.000000469 -0.000000945 -0.000000685 40 1 -0.000000353 -0.000000425 -0.000000463 41 1 -0.000000081 0.000000228 -0.000000029 42 1 0.000000167 0.000001052 0.000000388 43 1 0.000000328 0.000001172 0.000000565 44 1 0.000000411 0.000000308 0.000000471 45 1 0.000000287 -0.000000021 0.000000285 46 1 -0.000000406 0.000000440 -0.000000312 47 1 -0.000000402 0.000000733 -0.000000248 48 1 -0.000000288 0.000000795 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001667 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000088 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 36 125 DE= 1.07D-10 DEPred=-3.32D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00262 0.00295 0.00398 0.00505 0.00577 Eigenvalues --- 0.00843 0.00998 0.01181 0.01500 0.01652 Eigenvalues --- 0.01816 0.01910 0.02037 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02240 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02317 0.02344 0.02455 Eigenvalues --- 0.02537 0.02573 0.02876 0.03316 0.04417 Eigenvalues --- 0.04793 0.04859 0.05197 0.05409 0.05534 Eigenvalues --- 0.05611 0.05949 0.06354 0.06728 0.07024 Eigenvalues --- 0.07291 0.08408 0.08580 0.09626 0.12640 Eigenvalues --- 0.14995 0.15241 0.15648 0.15900 0.15943 Eigenvalues --- 0.15976 0.15997 0.15999 0.16004 0.16014 Eigenvalues --- 0.16026 0.16031 0.16248 0.17225 0.17567 Eigenvalues --- 0.18988 0.19344 0.20794 0.21501 0.22024 Eigenvalues --- 0.22201 0.22617 0.23055 0.23279 0.23341 Eigenvalues --- 0.23803 0.24122 0.24570 0.24802 0.24960 Eigenvalues --- 0.24998 0.25195 0.25728 0.25942 0.26768 Eigenvalues --- 0.27292 0.29141 0.29604 0.30364 0.30603 Eigenvalues --- 0.32929 0.33703 0.34154 0.34527 0.34685 Eigenvalues --- 0.34725 0.34906 0.35000 0.35169 0.35495 Eigenvalues --- 0.35536 0.35565 0.35596 0.35608 0.35652 Eigenvalues --- 0.35814 0.36057 0.36079 0.36372 0.36460 Eigenvalues --- 0.38527 0.40388 0.40434 0.42185 0.42676 Eigenvalues --- 0.43243 0.43590 0.45530 0.45912 0.46120 Eigenvalues --- 0.46819 0.47233 0.47450 0.47645 0.47789 Eigenvalues --- 0.48404 0.48864 0.49857 0.51023 0.52181 Eigenvalues --- 0.52437 0.53014 0.54004 0.55518 0.59830 Eigenvalues --- 0.63513 0.67250 1.30381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.17158580D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61972735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 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-0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-6.996236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977022 7.926734 6.671585 2 9 0 -1.995452 10.816321 2.821842 3 9 0 2.361759 9.384818 -0.060064 4 8 0 1.085294 8.420414 4.463542 5 7 0 1.126608 11.194096 5.091337 6 7 0 2.136294 10.915648 5.946867 7 7 0 2.712321 12.610428 4.572598 8 7 0 -0.491017 7.381828 6.489715 9 7 0 3.766940 4.254469 11.993197 10 6 0 3.059230 11.788167 5.596721 11 6 0 1.491627 12.203745 4.282792 12 6 0 -0.102491 10.427922 5.113356 13 6 0 -0.055451 9.191592 4.176693 14 6 0 -1.349971 8.337173 4.372017 15 6 0 -1.364822 7.114938 3.443276 16 6 0 -1.476356 7.878738 5.801885 17 6 0 -2.193045 7.230486 8.033372 18 6 0 -0.873622 7.014384 7.765431 19 6 0 2.984408 4.723199 11.281016 20 6 0 0.121731 6.432064 8.682929 21 6 0 -0.114357 6.373200 10.060588 22 6 0 0.817837 5.811636 10.914940 23 6 0 2.013768 5.303454 10.398960 24 6 0 2.264853 5.364406 9.025774 25 6 0 1.323537 5.925139 8.179382 26 6 0 0.066498 9.650688 2.727069 27 6 0 1.175783 9.299294 1.962181 28 6 0 1.278309 9.739974 0.654527 29 6 0 0.313154 10.529165 0.055921 30 6 0 -0.798740 10.887144 0.807628 31 6 0 -0.898464 10.445652 2.113528 32 1 0 4.014166 11.838612 6.100769 33 1 0 0.844441 12.606705 3.517276 34 1 0 0.922081 7.982223 5.321098 35 1 0 -2.207821 8.970860 4.138299 36 1 0 -2.743241 7.005163 8.934097 37 1 0 -1.027614 6.784223 10.475233 38 1 0 0.628347 5.772004 11.981169 39 1 0 3.192670 4.970691 8.627408 40 1 0 1.513000 5.967377 7.114100 41 1 0 1.952774 8.683996 2.394438 42 1 0 0.432502 10.852810 -0.970789 43 1 0 -1.588963 11.502911 0.395294 44 1 0 -0.928826 11.082230 4.836494 45 1 0 -0.243708 10.104448 6.143923 46 1 0 -0.480518 6.499499 3.616455 47 1 0 -2.253859 6.508299 3.627320 48 1 0 -1.373932 7.424043 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912608 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649902 4.233975 4.798171 0.000000 5 N 5.478377 3.878218 5.597859 2.844142 0.000000 6 N 5.966978 5.181406 6.203024 3.087239 1.352380 7 N 7.662334 5.333581 5.655883 4.496146 2.188510 8 N 2.551514 5.245222 7.419562 2.769259 4.370990 9 N 9.342704 12.663997 13.174829 9.013436 10.137329 10 C 7.245850 5.847584 6.185611 4.064760 2.084073 11 C 6.630836 4.027287 5.250131 3.809379 1.344015 12 C 4.116667 2.997531 5.824506 2.421400 1.448513 13 C 4.044741 2.870360 4.881634 1.406520 2.498771 14 C 2.846712 2.994305 5.875188 2.438405 3.848748 15 C 3.698673 3.805800 5.595815 2.957749 5.055972 16 C 1.735132 4.216575 7.166718 2.940515 4.274563 17 C 1.718676 6.329084 9.533682 4.990704 5.948601 18 C 2.540310 6.336584 8.793465 4.088612 5.349924 19 C 8.188293 11.553474 12.277560 7.984609 9.145274 20 C 3.985199 7.619482 9.496126 4.762900 6.048657 21 C 4.700390 8.699384 10.845671 6.079241 7.033810 22 C 6.072945 9.922686 11.644829 6.964036 7.936029 23 C 6.758914 10.192069 11.232534 6.768064 7.978570 24 C 6.291660 9.293135 9.936074 5.616450 7.124653 25 C 4.977413 7.977630 8.996430 4.482256 6.110376 26 C 5.272024 2.370511 3.620362 2.359419 3.015909 27 C 6.427145 3.618994 2.345918 2.652814 3.658457 28 C 7.589511 4.071031 1.345600 4.035726 4.671484 29 C 7.833576 3.614200 2.349418 4.946731 5.143856 30 C 6.920616 2.343969 3.605362 4.795836 4.706522 31 C 5.607248 1.357382 4.059424 3.682316 3.678102 32 H 8.031521 6.921845 6.834283 4.789872 3.126075 33 H 6.815818 3.428425 5.047789 4.298658 2.133718 34 H 4.126730 4.773928 5.744288 0.976756 3.226569 35 H 2.845945 2.276815 6.219219 3.354606 4.119402 36 H 2.454161 7.241807 10.612196 6.053634 6.876750 37 H 4.424169 8.704535 11.368528 6.578901 7.285190 38 H 6.770025 10.780665 12.690486 7.983583 8.781636 39 H 7.115374 9.736149 9.779934 5.803396 7.450045 40 H 4.918862 7.365118 7.991741 3.636727 5.617780 41 H 6.570413 4.507546 2.585150 2.259024 3.775767 42 H 8.865249 4.503370 2.589682 5.989544 6.111270 43 H 7.355785 2.554364 4.505760 5.762298 5.433462 44 H 4.185669 2.295043 6.138847 3.358726 2.074191 45 H 3.534384 3.822511 6.767258 2.725050 2.042801 46 H 4.195635 4.643424 5.469954 2.619015 5.176617 47 H 3.435473 4.390288 6.570775 3.937689 5.960503 48 H 4.593103 3.474841 4.882221 3.363343 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436815 6.424560 0.000000 9 N 9.142670 11.224953 7.628819 0.000000 10 C 1.317460 1.358414 5.728657 9.908197 0.000000 11 C 2.200894 1.318890 5.661472 11.305679 2.087221 12 C 2.438191 3.602627 3.365116 10.020790 3.475685 13 C 3.302974 4.416530 2.969013 10.004179 4.296501 14 C 4.613321 5.899419 2.476919 10.046573 5.731519 15 C 5.742054 6.935335 3.180496 10.373930 6.785914 16 C 4.721767 6.437783 1.300355 8.885934 5.991432 17 C 6.056162 8.061225 2.302755 7.749730 7.368589 18 C 5.252297 7.373526 1.381613 6.857547 6.554359 19 C 8.216986 10.357861 6.488717 1.157267 9.068108 20 C 5.625569 7.859909 2.467326 5.383990 6.844079 21 C 6.528550 8.775600 3.729656 4.825812 7.701923 22 C 7.243688 9.488833 4.874548 3.504942 8.308202 23 C 7.164696 9.371571 5.086824 2.591442 8.136707 24 C 6.349211 8.516798 4.253987 3.506255 7.324899 25 C 5.527194 7.722092 2.875677 4.827685 6.637609 26 C 4.031288 4.377947 4.429001 11.343438 4.664779 27 C 4.406008 4.487631 5.191672 11.523265 4.790798 28 C 5.488826 5.064304 6.537644 12.839373 5.638444 29 C 6.178710 5.521596 7.207366 13.921171 6.310823 30 C 5.918363 5.428835 6.683416 13.782408 6.215399 31 C 4.911736 4.875556 5.357615 12.558049 5.440434 32 H 2.098082 2.150770 6.349084 9.607343 1.080977 33 H 3.229779 2.145388 6.157774 12.253248 3.146329 34 H 3.235874 5.018515 1.929504 8.155138 4.373623 35 H 5.091607 6.135379 3.316865 10.938077 6.148662 36 H 6.930029 8.955715 3.345055 7.701095 8.227021 37 H 6.898194 9.097961 4.065640 5.629530 8.095778 38 H 8.071170 10.295335 5.831002 3.486233 9.102999 39 H 6.606341 8.662437 4.894166 3.488738 7.461960 40 H 5.122139 7.213025 2.531129 5.640912 6.210866 41 H 4.199251 4.553917 4.943587 10.726047 4.595078 42 H 7.124663 6.246273 8.280079 14.923857 7.134899 43 H 6.711362 6.097336 7.438466 14.687987 6.981541 44 H 3.264298 3.957648 4.076493 10.949289 4.120786 45 H 2.522159 4.181759 2.755611 9.193561 3.747498 46 H 5.637455 6.960738 3.005700 9.656648 6.664929 47 H 6.639162 7.924170 3.473323 10.550719 7.744964 48 H 6.092303 6.951997 4.187300 11.338699 6.995582 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387886 1.551793 0.000000 14 C 4.799272 2.544999 1.563318 0.000000 15 C 5.895765 3.918993 2.562195 1.535135 0.000000 16 C 5.460975 2.976561 2.526619 1.506870 2.481706 17 C 7.237193 4.808378 4.825891 3.916765 4.665650 18 C 6.682263 4.390943 4.276527 3.673137 4.351140 19 C 10.351913 8.950577 8.926292 8.920869 9.277197 20 C 7.385806 5.362742 5.287018 4.937541 5.489091 21 C 8.364052 6.396563 6.524341 6.143596 6.775150 22 C 9.235715 7.470975 7.588855 7.340815 7.892297 23 C 9.235484 7.660048 7.623379 7.539379 7.942159 24 C 8.358846 6.822794 6.598846 6.600133 6.884998 25 C 7.391384 5.631085 5.347228 5.240379 5.574369 26 C 3.312004 2.515356 1.525467 2.537235 2.998609 27 C 3.731062 3.582972 2.536060 3.621107 3.663295 28 C 4.390897 4.718160 3.805955 4.763973 4.653394 29 C 4.696749 5.075496 4.348072 5.118544 5.093792 30 C 4.365316 4.385766 3.844212 4.417134 4.636445 31 C 3.675478 3.103685 2.557339 3.122549 3.616542 32 H 3.130745 4.462274 5.222122 6.634954 7.636025 33 H 1.080389 2.862036 3.592719 4.875954 5.919952 34 H 4.384485 2.659764 1.930753 2.487763 3.083557 35 H 4.915114 2.739741 2.164000 1.091829 2.153636 36 H 8.160515 5.769480 5.885370 4.952578 5.662261 37 H 8.606052 6.548444 6.812646 6.305935 7.047802 38 H 10.068642 8.329379 8.548159 8.270008 8.869714 39 H 8.607340 7.279287 6.940834 7.076520 7.227984 40 H 6.849017 5.148713 4.635080 4.618609 4.803510 41 H 4.020841 3.828565 2.732591 3.865130 3.816864 42 H 5.526923 6.122382 5.430866 6.168566 6.056899 43 H 5.009376 5.062145 4.689651 5.088549 5.347404 44 H 2.724514 1.089772 2.184636 2.815748 4.227358 45 H 3.298825 1.089333 2.176865 2.736188 4.181813 46 H 6.072214 4.220915 2.782429 2.168840 1.091215 47 H 6.848096 4.711702 3.512104 2.171721 1.091911 48 H 5.883370 4.244958 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431750 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738005 6.606034 5.700286 0.000000 20 C 3.598217 2.533296 1.473644 4.226724 0.000000 21 C 4.717864 3.027456 2.501069 3.716758 1.398980 22 C 5.973237 4.402496 3.771875 2.452088 2.418960 23 C 6.320297 5.196800 4.266120 1.434176 2.792549 24 C 5.541839 4.933555 3.763100 2.452553 2.418762 25 C 4.160341 3.753877 2.487030 3.717968 1.398167 26 C 3.869715 6.254580 5.763594 10.293899 6.770145 27 C 4.878027 7.244883 6.564951 10.538143 7.382445 28 C 6.127615 8.532010 7.913571 11.874387 8.759862 29 C 6.575957 8.988995 8.555622 12.916949 9.552389 30 C 5.869605 8.217457 7.963347 12.727854 9.094799 31 C 4.530671 6.859868 6.611976 11.483292 7.765740 32 H 6.776116 7.968640 7.066451 8.861402 7.144883 33 H 5.741011 7.650175 7.229980 11.269640 8.082851 34 H 2.448339 4.198279 3.183713 7.098947 3.787540 35 H 2.120209 4.266229 4.331740 9.798993 5.703153 36 H 3.489826 1.079255 2.204844 6.597071 2.932505 37 H 4.820739 2.742274 2.723915 4.581858 2.158092 38 H 6.859421 5.066806 4.644552 2.672308 3.401577 39 H 6.183860 5.870731 4.631891 2.673249 3.401377 40 H 3.783049 4.021850 2.686340 4.590883 2.147741 41 H 4.900823 7.148293 6.294735 9.783836 6.925969 42 H 7.639237 10.054334 9.631252 13.935245 10.622327 43 H 6.509879 8.772614 8.658955 13.615401 9.865336 44 H 3.390299 5.162771 5.012893 9.863191 6.125584 45 H 2.567137 3.953427 3.546065 8.109765 4.479565 46 H 2.769494 4.793354 4.199243 8.596885 5.102588 47 H 2.685396 4.465261 4.391485 9.444844 5.586450 48 H 3.436861 5.699091 5.407458 10.257652 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034621 9.074363 9.030405 7.929607 6.722170 27 C 8.706933 9.614769 9.372737 8.158662 7.075333 28 C 10.087054 10.996361 10.732082 9.497192 8.436732 29 C 10.841963 11.850235 11.712327 10.532907 9.391940 30 C 10.318010 11.425054 11.449080 10.364563 9.136099 31 C 8.964120 10.093792 10.177017 9.143565 7.884599 32 H 7.911737 8.349682 8.073681 7.316494 6.821236 33 H 9.087949 10.044855 10.102593 9.209344 8.161378 34 H 5.111352 6.001115 5.843994 4.730817 3.544368 35 H 6.797347 8.065864 8.394495 7.543125 6.170677 36 H 2.929059 4.246118 5.260301 5.270815 4.274895 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867026 3.388491 2.140878 1.082823 41 H 8.269381 9.062974 8.689313 7.422378 6.439938 42 H 11.918776 12.916364 12.750174 11.550383 10.430796 43 H 11.041118 12.200256 12.307976 11.270241 10.009306 44 H 7.080218 8.232709 8.543661 7.774520 6.545504 45 H 5.411026 6.505207 6.800815 6.088181 4.905708 46 H 6.455762 7.444914 7.324913 6.171404 4.940121 47 H 6.781051 7.939147 8.094405 7.132360 5.818858 48 H 7.837400 8.942195 8.944740 7.837506 6.554510 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634975 5.624274 6.445987 7.207796 7.217111 33 H 3.157161 3.669751 4.074521 4.071783 3.605430 34 H 3.200747 3.616817 4.999347 5.880459 5.636595 35 H 2.761570 4.036352 4.988117 5.044744 4.092802 36 H 7.308942 8.320420 9.602257 10.029065 9.213596 37 H 8.333532 9.146180 10.511899 11.152772 10.504710 38 H 10.049788 10.635863 12.019154 12.842954 12.371308 39 H 8.154099 8.199384 9.485656 10.614077 10.587008 40 H 5.908061 6.144725 7.484227 8.489253 8.325853 41 H 2.145501 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736724 3.983706 4.915480 4.970138 4.035683 45 H 3.460783 4.488897 5.708139 6.128152 5.421874 46 H 3.319672 3.649494 4.729395 5.435579 5.219407 47 H 4.008630 4.724911 5.635374 5.959178 5.407617 48 H 2.672430 3.194759 3.928531 4.238825 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478608 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004059 4.964437 0.000000 35 H 2.826504 7.126599 4.787625 3.488941 0.000000 36 H 7.858774 8.777956 8.578501 5.238606 5.210596 37 H 9.129122 8.372713 9.263858 5.639293 6.806688 38 H 11.024722 9.102011 10.881054 7.023382 8.932365 39 H 9.441568 7.363905 9.483477 5.015634 8.082002 40 H 7.132729 6.461738 7.580553 2.761095 5.632123 41 H 3.363317 5.285624 4.228098 3.181219 4.520387 42 H 3.383823 7.987932 4.836173 6.933094 6.051101 43 H 2.132349 8.003761 4.109330 6.554703 4.561179 44 H 2.796551 5.157875 2.684928 3.642903 2.565383 45 H 4.097464 4.597681 3.787431 2.557332 3.027423 46 H 4.243300 7.408111 6.250065 2.659241 3.059987 47 H 4.430735 8.591759 6.841209 3.889464 2.515437 48 H 3.071875 7.889207 5.747755 3.759642 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316742 0.000000 38 H 4.708814 2.456549 0.000000 39 H 6.282370 4.951177 4.297158 0.000000 40 H 4.743941 4.291757 4.950672 2.470785 0.000000 41 H 8.224243 8.819927 10.106395 7.360428 5.463390 42 H 11.090378 12.235063 13.914243 11.590653 9.507910 43 H 9.719735 11.143891 13.114582 11.545632 9.241572 44 H 6.058459 7.090699 9.037128 8.289069 6.108332 45 H 4.861924 5.513497 7.321475 6.658217 4.598111 46 H 5.801114 6.886452 8.469195 6.398376 4.060884 47 H 5.352406 6.962308 8.867697 7.551808 5.161343 48 H 6.692312 8.111153 9.929702 8.105158 5.719214 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474236 5.969119 4.509657 0.000000 45 H 4.571746 7.185849 6.067301 1.770541 0.000000 46 H 3.490883 6.389658 6.052987 4.763496 4.409062 47 H 4.893814 6.872693 5.986169 4.913111 4.827659 48 H 3.557311 5.134212 4.548552 4.419580 4.743743 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724439 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752871172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000011 -0.000021 0.000027 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2916 2764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2834 2410. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 0.000000334 0.000000020 2 9 0.000000211 0.000000859 0.000000478 3 9 -0.000000132 0.000000625 0.000000155 4 8 -0.000000156 0.000000141 -0.000000145 5 7 0.000000521 -0.000000249 0.000000583 6 7 0.000000372 -0.000000570 0.000000213 7 7 0.000000692 -0.000000474 0.000000411 8 7 -0.000000061 -0.000000125 -0.000000123 9 7 -0.000000454 -0.000001700 -0.000000786 10 6 0.000000355 -0.000000128 0.000000626 11 6 0.000000643 0.000000215 0.000000516 12 6 0.000000321 0.000000359 0.000000391 13 6 0.000000149 0.000000033 0.000000136 14 6 -0.000000073 0.000000505 -0.000000039 15 6 -0.000000288 0.000000577 -0.000000227 16 6 -0.000000213 0.000000258 -0.000000115 17 6 -0.000000069 -0.000000093 -0.000000035 18 6 -0.000000234 -0.000000118 -0.000000151 19 6 -0.000000413 -0.000001385 -0.000000738 20 6 -0.000000235 -0.000000514 -0.000000376 21 6 -0.000000170 -0.000000638 -0.000000333 22 6 -0.000000339 -0.000000937 -0.000000416 23 6 -0.000000341 -0.000001129 -0.000000623 24 6 -0.000000361 -0.000000971 -0.000000613 25 6 -0.000000485 -0.000000595 -0.000000457 26 6 0.000000177 0.000000490 0.000000157 27 6 -0.000000105 0.000000479 0.000000173 28 6 0.000000179 0.000000618 -0.000000032 29 6 0.000000140 0.000000888 0.000000444 30 6 0.000000156 0.000000969 0.000000448 31 6 0.000000273 0.000000715 0.000000262 32 1 0.000000542 -0.000000747 0.000000450 33 1 0.000000615 0.000000202 0.000000666 34 1 -0.000000153 -0.000000032 -0.000000088 35 1 0.000000104 0.000000631 0.000000154 36 1 -0.000000153 -0.000000069 -0.000000145 37 1 -0.000000099 -0.000000584 -0.000000264 38 1 -0.000000204 -0.000001117 -0.000000479 39 1 -0.000000505 -0.000001023 -0.000000680 40 1 -0.000000377 -0.000000492 -0.000000484 41 1 -0.000000063 0.000000232 -0.000000004 42 1 0.000000185 0.000001057 0.000000360 43 1 0.000000334 0.000001154 0.000000556 44 1 0.000000412 0.000000307 0.000000514 45 1 0.000000314 -0.000000020 0.000000270 46 1 -0.000000390 0.000000460 -0.000000290 47 1 -0.000000394 0.000000765 -0.000000233 48 1 -0.000000290 0.000000835 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001700 RMS 0.000000495 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 0.000000064 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 36 126 DE= -1.05D-11 DEPred=-7.00D-11 R= 1.49D-01 Trust test= 1.49D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00259 0.00286 0.00366 0.00423 0.00560 Eigenvalues --- 0.00844 0.00992 0.01227 0.01496 0.01654 Eigenvalues --- 0.01815 0.01910 0.02037 0.02108 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02290 0.02298 0.02315 0.02344 0.02455 Eigenvalues --- 0.02536 0.02572 0.02887 0.03318 0.04420 Eigenvalues --- 0.04797 0.04879 0.05194 0.05408 0.05533 Eigenvalues --- 0.05611 0.05946 0.06715 0.06851 0.07027 Eigenvalues --- 0.07273 0.08410 0.08579 0.09628 0.12635 Eigenvalues --- 0.14994 0.15375 0.15671 0.15900 0.15944 Eigenvalues --- 0.15975 0.15997 0.15999 0.16004 0.16014 Eigenvalues --- 0.16028 0.16041 0.16249 0.17218 0.17579 Eigenvalues --- 0.18994 0.19342 0.20781 0.21498 0.22028 Eigenvalues --- 0.22299 0.22577 0.23055 0.23299 0.23423 Eigenvalues --- 0.23817 0.24122 0.24572 0.24804 0.24962 Eigenvalues --- 0.24998 0.25199 0.25734 0.25954 0.26794 Eigenvalues --- 0.27489 0.29141 0.29601 0.30371 0.30744 Eigenvalues --- 0.32933 0.33705 0.34155 0.34543 0.34686 Eigenvalues --- 0.34725 0.34930 0.35016 0.35205 0.35496 Eigenvalues --- 0.35537 0.35565 0.35597 0.35609 0.35661 Eigenvalues --- 0.35817 0.36064 0.36079 0.36372 0.36465 Eigenvalues --- 0.38689 0.40392 0.40421 0.42272 0.42718 Eigenvalues --- 0.43311 0.43634 0.45620 0.46025 0.46135 Eigenvalues --- 0.46823 0.47237 0.47472 0.47649 0.47828 Eigenvalues --- 0.48434 0.48931 0.49927 0.51086 0.52198 Eigenvalues --- 0.52442 0.53022 0.54028 0.55533 0.59867 Eigenvalues --- 0.63607 0.67247 1.30497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.00552696D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61910 0.38090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 -0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 0.00000 -0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86450 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 -0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89689 0.00000 -0.00000 0.00000 -0.00000 1.89688 A21 1.91592 0.00000 -0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 0.00000 -0.00000 0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 0.00000 -0.00000 1.91232 A25 1.91372 -0.00000 -0.00000 0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 -0.00000 0.00000 1.92774 A27 1.94719 0.00000 -0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90820 -0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 -0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 -0.00000 -0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 -0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 -0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 0.00000 0.00000 -0.00000 0.00000 2.14093 A41 2.15871 -0.00000 -0.00000 0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 -0.00000 -0.00000 -0.00000 1.92825 A43 2.10983 0.00000 0.00000 -0.00000 0.00000 2.10984 A44 2.24489 0.00000 -0.00000 0.00000 -0.00000 2.24489 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 0.00000 -0.00000 2.08625 A47 2.20663 0.00000 -0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10769 -0.00000 -0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 -0.00000 -0.00000 -0.00000 -0.00000 2.09779 A53 2.07757 0.00000 0.00000 0.00000 0.00000 2.07757 A54 2.08974 -0.00000 -0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 -0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A59 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 -0.00000 0.00000 0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 -0.00000 0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 -0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 -0.00000 0.00000 -0.00000 0.00000 2.09239 A66 2.10566 -0.00000 -0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 -0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 -0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 -0.00000 -0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 -0.00000 -0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 -0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 0.00000 0.00000 -0.00000 0.00000 2.07825 A82 2.05345 -0.00000 -0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14235 D1 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D2 3.11358 0.00000 0.00000 -0.00000 0.00000 3.11358 D3 0.00692 -0.00000 -0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25992 -0.00000 0.00001 -0.00000 0.00001 1.25993 D6 -0.84859 0.00000 0.00001 -0.00000 0.00001 -0.84859 D7 -2.94679 -0.00000 0.00001 -0.00000 0.00000 -2.94678 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 0.00000 0.00000 0.00000 0.00000 3.11698 D10 -0.00203 0.00000 -0.00000 0.00000 0.00000 -0.00203 D11 -3.13520 -0.00000 -0.00000 -0.00000 -0.00000 -3.13520 D12 -3.11484 -0.00000 -0.00000 -0.00000 -0.00000 -3.11484 D13 0.03518 -0.00000 -0.00000 -0.00000 -0.00000 0.03518 D14 -1.56590 -0.00000 -0.00001 -0.00000 -0.00001 -1.56591 D15 2.57481 -0.00000 -0.00001 -0.00000 -0.00001 2.57479 D16 0.53460 -0.00000 -0.00001 -0.00000 -0.00001 0.53459 D17 1.54402 -0.00000 -0.00001 0.00000 -0.00001 1.54401 D18 -0.59847 -0.00000 -0.00001 -0.00000 -0.00001 -0.59847 D19 -2.63867 -0.00000 -0.00001 -0.00000 -0.00001 -2.63868 D20 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D21 3.13438 -0.00000 -0.00000 0.00000 0.00000 3.13438 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00179 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0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 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=-2.714648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977017 7.926745 6.671589 2 9 0 -1.995459 10.816311 2.821832 3 9 0 2.361769 9.384825 -0.060057 4 8 0 1.085295 8.420424 4.463546 5 7 0 1.126598 11.194102 5.091340 6 7 0 2.136274 10.915664 5.946886 7 7 0 2.712315 12.610432 4.572607 8 7 0 -0.491015 7.381826 6.489713 9 7 0 3.766938 4.254447 11.993186 10 6 0 3.059212 11.788182 5.596744 11 6 0 1.491626 12.203744 4.282790 12 6 0 -0.102500 10.427928 5.113353 13 6 0 -0.055453 9.191596 4.176692 14 6 0 -1.349969 8.337172 4.372016 15 6 0 -1.364814 7.114935 3.443277 16 6 0 -1.476354 7.878739 5.801885 17 6 0 -2.193039 7.230498 8.033377 18 6 0 -0.873618 7.014388 7.765432 19 6 0 2.984408 4.723183 11.281006 20 6 0 0.121734 6.432064 8.682928 21 6 0 -0.114338 6.373227 10.060590 22 6 0 0.817854 5.811657 10.914940 23 6 0 2.013769 5.303443 10.398953 24 6 0 2.264839 5.364369 9.025764 25 6 0 1.323524 5.925108 8.179374 26 6 0 0.066498 9.650688 2.727068 27 6 0 1.175787 9.299299 1.962184 28 6 0 1.278316 9.739977 0.654529 29 6 0 0.313158 10.529161 0.055919 30 6 0 -0.798741 10.887136 0.807622 31 6 0 -0.898467 10.445646 2.113522 32 1 0 4.014141 11.838633 6.100804 33 1 0 0.844449 12.606696 3.517262 34 1 0 0.922081 7.982230 5.321101 35 1 0 -2.207822 8.970854 4.138296 36 1 0 -2.743233 7.005178 8.934104 37 1 0 -1.027582 6.784275 10.475240 38 1 0 0.628377 5.772047 11.981172 39 1 0 3.192643 4.970629 8.627393 40 1 0 1.512975 5.967326 7.114089 41 1 0 1.952780 8.684006 2.394445 42 1 0 0.432507 10.852805 -0.970791 43 1 0 -1.588966 11.502897 0.395283 44 1 0 -0.928835 11.082234 4.836485 45 1 0 -0.243723 10.104456 6.143920 46 1 0 -0.480507 6.499501 3.616459 47 1 0 -2.253848 6.508292 3.627321 48 1 0 -1.373924 7.424039 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912604 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649899 4.233975 4.798171 0.000000 5 N 5.478364 3.878225 5.597859 2.844138 0.000000 6 N 5.966957 5.181414 6.203038 3.087244 1.352380 7 N 7.662321 5.333594 5.655882 4.496138 2.188510 8 N 2.551514 5.245226 7.419561 2.769259 4.370992 9 N 9.342703 12.664004 13.174822 9.013437 10.137341 10 C 7.245830 5.847595 6.185624 4.064761 2.084073 11 C 6.630827 4.027298 5.250121 3.809368 1.344015 12 C 4.116657 2.997533 5.824505 2.421400 1.448513 13 C 4.044737 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994305 5.875190 2.438405 3.848748 15 C 3.698681 3.805797 5.595817 2.957750 5.055971 16 C 1.735132 4.216576 7.166718 2.940513 4.274560 17 C 1.718676 6.329083 9.533681 4.990700 5.948590 18 C 2.540310 6.336586 8.793463 4.088610 5.349919 19 C 8.188292 11.553481 12.277553 7.984609 9.145284 20 C 3.985199 7.619486 9.496122 4.762899 6.048657 21 C 4.700391 8.699381 10.845660 6.079230 7.033790 22 C 6.072945 9.922685 11.644817 6.964027 7.936016 23 C 6.758913 10.192075 11.232528 6.768064 7.978577 24 C 6.291658 9.293147 9.936076 5.616460 7.124680 25 C 4.977411 7.977642 8.996434 4.482268 6.110403 26 C 5.272022 2.370511 3.620362 2.359419 3.015911 27 C 6.427145 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671486 29 C 7.833576 3.614200 2.349418 4.946731 5.143860 30 C 6.920616 2.343969 3.605362 4.795836 4.706528 31 C 5.607247 1.357382 4.059424 3.682316 3.678108 32 H 8.031498 6.921856 6.834304 4.789875 3.126075 33 H 6.815815 3.428437 5.047764 4.298643 2.133718 34 H 4.126725 4.773929 5.744288 0.976756 3.226567 35 H 2.845945 2.276815 6.219220 3.354606 4.119403 36 H 2.454162 7.241807 10.612196 6.053630 6.876737 37 H 4.424171 8.704524 11.368511 6.578882 7.285152 38 H 6.770027 10.780660 12.690470 7.983569 8.781611 39 H 7.115371 9.736166 9.779942 5.803415 7.450089 40 H 4.918858 7.365136 7.991753 3.636754 5.617828 41 H 6.570412 4.507546 2.585150 2.259023 3.775765 42 H 8.865250 4.503370 2.589682 5.989543 6.111275 43 H 7.355785 2.554364 4.505760 5.762298 5.433469 44 H 4.185663 2.295045 6.138843 3.358725 2.074191 45 H 3.534368 3.822510 6.767258 2.725052 2.042800 46 H 4.195643 4.643421 5.469954 2.619015 5.176615 47 H 3.435485 4.390285 6.570778 3.937690 5.960502 48 H 4.593110 3.474836 4.882225 3.363344 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436814 6.424558 0.000000 9 N 9.142681 11.224959 7.628819 0.000000 10 C 1.317460 1.358414 5.728654 9.908204 0.000000 11 C 2.200894 1.318890 5.661473 11.305688 2.087221 12 C 2.438190 3.602626 3.365122 10.020804 3.475684 13 C 3.302978 4.416529 2.969015 10.004183 4.296504 14 C 4.613320 5.899419 2.476919 10.046572 5.731519 15 C 5.742056 6.935334 3.180492 10.373920 6.785916 16 C 4.721760 6.437778 1.300355 8.885934 5.991426 17 C 6.056141 8.061211 2.302755 7.749729 7.368569 18 C 5.252286 7.373517 1.381613 6.857546 6.554347 19 C 8.216995 10.357865 6.488716 1.157267 9.068112 20 C 5.625564 7.859903 2.467326 5.383989 6.844071 21 C 6.528518 8.775572 3.729654 4.825812 7.701888 22 C 7.243664 9.488809 4.874546 3.504942 8.308173 23 C 7.164701 9.371572 5.086824 2.591442 8.136707 24 C 6.349244 8.516823 4.253988 3.506255 7.324929 25 C 5.527225 7.722115 2.875679 4.827685 6.637637 26 C 4.031298 4.377950 4.429002 11.343440 4.664789 27 C 4.406020 4.487630 5.191671 11.523263 4.790809 28 C 5.488840 5.064306 6.537643 12.839369 5.638459 29 C 6.178724 5.521605 7.207366 13.921170 6.310839 30 C 5.918375 5.428847 6.683417 13.782410 6.215415 31 C 4.911746 4.875566 5.357617 12.558053 5.440447 32 H 2.098082 2.150770 6.349079 9.607348 1.080977 33 H 3.229779 2.145388 6.157775 12.253256 3.146329 34 H 3.235877 5.018509 1.929502 8.155139 4.373623 35 H 5.091606 6.135381 3.316866 10.938078 6.148663 36 H 6.930004 8.955698 3.345055 7.701093 8.226996 37 H 6.898141 9.097912 4.065635 5.629531 8.095720 38 H 8.071132 10.295298 5.830999 3.486233 9.102954 39 H 6.606397 8.662482 4.894168 3.488738 7.462015 40 H 5.122198 7.213072 2.531133 5.640912 6.210922 41 H 4.199262 4.553910 4.943585 10.726042 4.595086 42 H 7.124677 6.246282 8.280079 14.923855 7.134916 43 H 6.711374 6.097351 7.438467 14.687991 6.981557 44 H 3.264296 3.957650 4.076502 10.949307 4.120785 45 H 2.522155 4.181758 2.755620 9.193580 3.747494 46 H 5.637458 6.960734 3.005695 9.656636 6.664930 47 H 6.639163 7.924169 3.473318 10.550706 7.744964 48 H 6.092308 6.951998 4.187297 11.338689 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387882 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895762 3.918993 2.562195 1.535135 0.000000 16 C 5.460973 2.976560 2.526619 1.506870 2.481707 17 C 7.237185 4.808373 4.825888 3.916766 4.665654 18 C 6.682260 4.390945 4.276527 3.673137 4.351139 19 C 10.351919 8.950590 8.926295 8.920868 9.277188 20 C 7.385805 5.362748 5.287019 4.937540 5.489087 21 C 8.364032 6.396553 6.524333 6.143593 6.775150 22 C 9.235700 7.470971 7.588849 7.340812 7.892295 23 C 9.235488 7.660059 7.623381 7.539377 7.942151 24 C 8.358870 6.822821 6.598857 6.600133 6.884985 25 C 7.391407 5.631111 5.347240 5.240380 5.574357 26 C 3.312002 2.515357 1.525467 2.537235 2.998609 27 C 3.731054 3.582971 2.536059 3.621108 3.663296 28 C 4.390891 4.718160 3.805955 4.763974 4.653396 29 C 4.696749 5.075496 4.348072 5.118545 5.093792 30 C 4.365322 4.385766 3.844213 4.417135 4.636444 31 C 3.675484 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222127 6.634954 7.636028 33 H 1.080389 2.862036 3.592712 4.875952 5.919945 34 H 4.384478 2.659767 1.930753 2.487761 3.083555 35 H 4.915117 2.739741 2.163999 1.091829 2.153636 36 H 8.160505 5.769473 5.885367 4.952579 5.662267 37 H 8.606014 6.548420 6.812630 6.305930 7.047805 38 H 10.068616 8.329367 8.548149 8.270005 8.869713 39 H 8.607380 7.279324 6.940852 7.076522 7.227968 40 H 6.849060 5.148755 4.635103 4.618612 4.803492 41 H 4.020828 3.828563 2.732591 3.865131 3.816866 42 H 5.526923 6.122382 5.430866 6.168567 6.056899 43 H 5.009385 5.062146 4.689651 5.088550 5.347403 44 H 2.724517 1.089772 2.184636 2.815751 4.227360 45 H 3.298826 1.089333 2.176865 2.736187 4.181812 46 H 6.072207 4.220915 2.782429 2.168840 1.091215 47 H 6.848094 4.711702 3.512103 2.171720 1.091911 48 H 5.883367 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027458 2.501069 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933553 3.763099 2.452553 2.418762 25 C 4.160342 3.753874 2.487029 3.717968 1.398167 26 C 3.869715 6.254578 5.763594 10.293900 6.770145 27 C 4.878026 7.244882 6.564950 10.538140 7.382442 28 C 6.127616 8.532009 7.913570 11.874384 8.759860 29 C 6.575957 8.988995 8.555622 12.916948 9.552388 30 C 5.869606 8.217458 7.963348 12.727856 9.094800 31 C 4.530671 6.859867 6.611977 11.483295 7.765741 32 H 6.776108 7.968615 7.066436 8.861404 7.144871 33 H 5.741011 7.650172 7.229980 11.269647 8.082852 34 H 2.448337 4.198275 3.183710 7.098948 3.787539 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820736 2.742280 2.723915 4.581858 2.158092 38 H 6.859420 5.066809 4.644552 2.672308 3.401577 39 H 6.183861 5.870727 4.631891 2.673248 3.401376 40 H 3.783050 4.021845 2.686339 4.590883 2.147741 41 H 4.900823 7.148290 6.294732 9.783831 6.925965 42 H 7.639238 10.054335 9.631251 13.935243 10.622326 43 H 6.509880 8.772615 8.658956 13.615404 9.865338 44 H 3.390303 5.162771 5.012898 9.863207 6.125594 45 H 2.567135 3.953419 3.546066 8.109783 4.479574 46 H 2.769494 4.793359 4.199241 8.596873 5.102583 47 H 2.685396 4.465267 4.391485 9.444832 5.586444 48 H 3.436861 5.699095 5.407457 10.257643 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034613 9.074356 9.030406 7.929616 6.722180 27 C 8.706922 9.614759 9.372734 8.158668 7.075340 28 C 10.087045 10.996351 10.732079 9.497196 8.436738 29 C 10.841955 11.850227 11.712325 10.532913 9.391947 30 C 10.318004 11.425049 11.449082 10.364571 9.136107 31 C 8.964114 10.093788 10.177020 9.143575 7.884609 32 H 7.911694 8.349646 8.073678 7.316525 6.821264 33 H 9.087934 10.044844 10.102598 9.209365 8.161398 34 H 5.111342 6.001107 5.843994 4.730827 3.544380 35 H 6.797346 8.065863 8.394496 7.543128 6.170679 36 H 2.929065 4.246121 5.260300 5.270810 4.274890 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269369 9.062962 8.689308 7.422383 6.439944 42 H 11.918768 12.916356 12.750172 11.550389 10.430801 43 H 11.041114 12.200252 12.307979 11.270250 10.009315 44 H 7.080214 8.232710 8.543676 7.774548 6.545531 45 H 5.411018 6.505205 6.800831 6.088212 4.905740 46 H 6.455761 7.444911 7.324903 6.171388 4.940106 47 H 6.781055 7.939146 8.094395 7.132341 5.818838 48 H 7.837399 8.942192 8.944733 7.837495 6.554499 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634988 5.624291 6.446007 7.207817 7.217130 33 H 3.157150 3.669730 4.074500 4.071771 3.605428 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761570 4.036353 4.988119 5.044746 4.092803 36 H 7.308940 8.320419 9.602256 10.029065 9.213596 37 H 8.333517 9.146163 10.511883 11.152757 10.504697 38 H 10.049777 10.635849 12.019140 12.842942 12.371299 39 H 8.154114 8.199396 9.485667 10.614089 10.587022 40 H 5.908080 6.144743 7.484241 8.489267 8.325869 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736723 3.983704 4.915478 4.970136 4.035682 45 H 3.460783 4.488897 5.708139 6.128152 5.421874 46 H 3.319671 3.649494 4.729394 5.435578 5.219404 47 H 4.008630 4.724912 5.635375 5.959179 5.407616 48 H 2.672429 3.194761 3.928532 4.238825 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478623 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004060 4.964428 0.000000 35 H 2.826505 7.126599 4.787628 3.488939 0.000000 36 H 7.858773 8.777926 8.578499 5.238601 5.210597 37 H 9.129109 8.372645 9.263829 5.639275 6.806684 38 H 11.024713 9.101956 10.881034 7.023370 8.932363 39 H 9.441584 7.363966 9.483511 5.015652 8.082006 40 H 7.132746 6.461797 7.580589 2.761123 5.632127 41 H 3.363317 5.285638 4.228073 3.181218 4.520388 42 H 3.383823 7.987954 4.836160 6.933093 6.051103 43 H 2.132349 8.003780 4.109335 6.554703 4.561180 44 H 2.796551 5.157873 2.684934 3.642906 2.565386 45 H 4.097464 4.597677 3.787434 2.557336 3.027419 46 H 4.243297 7.408115 6.250054 2.659238 3.059987 47 H 4.430733 8.591760 6.841205 3.889461 2.515438 48 H 3.071872 7.889215 5.747748 3.759641 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316756 0.000000 38 H 4.708821 2.456550 0.000000 39 H 6.282363 4.951177 4.297158 0.000000 40 H 4.743933 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819908 10.106379 7.360440 5.463407 42 H 11.090379 12.235048 13.914231 11.590663 9.507923 43 H 9.719735 11.143880 13.114575 11.545646 9.241587 44 H 6.058458 7.090681 9.037121 8.289106 6.108372 45 H 4.861913 5.513471 7.321465 6.658260 4.598158 46 H 5.801120 6.886455 8.469194 6.398355 4.060862 47 H 5.352414 6.962319 8.867701 7.551781 5.161313 48 H 6.692317 8.111155 9.929701 8.105143 5.719200 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474233 5.969116 4.509657 0.000000 45 H 4.571746 7.185849 6.067301 1.770541 0.000000 46 H 3.490884 6.389657 6.052985 4.763498 4.409062 47 H 4.893816 6.872694 5.986168 4.913114 4.827657 48 H 3.557314 5.134212 4.548549 4.419580 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724438 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751919709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000007 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3505 3335. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2412 591. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000335 0.000000004 2 9 0.000000317 0.000000814 0.000000440 3 9 -0.000000016 0.000000579 0.000000052 4 8 -0.000000055 0.000000040 -0.000000028 5 7 0.000000539 0.000000006 0.000000375 6 7 0.000000325 -0.000000324 0.000000266 7 7 0.000000631 -0.000000127 0.000000495 8 7 -0.000000138 -0.000000006 -0.000000198 9 7 -0.000000449 -0.000001676 -0.000000795 10 6 0.000000576 -0.000000613 0.000000604 11 6 0.000000428 -0.000000152 0.000000619 12 6 0.000000364 0.000000159 0.000000331 13 6 0.000000058 0.000000305 0.000000099 14 6 -0.000000068 0.000000477 0.000000039 15 6 -0.000000317 0.000000611 -0.000000173 16 6 -0.000000127 0.000000233 -0.000000048 17 6 -0.000000187 0.000000005 -0.000000129 18 6 -0.000000157 -0.000000201 -0.000000213 19 6 -0.000000580 -0.000001323 -0.000000861 20 6 -0.000000241 -0.000000502 -0.000000317 21 6 -0.000000200 -0.000000685 -0.000000301 22 6 -0.000000181 -0.000001020 -0.000000505 23 6 -0.000000308 -0.000001134 -0.000000546 24 6 -0.000000410 -0.000000930 -0.000000491 25 6 -0.000000299 -0.000000643 -0.000000486 26 6 0.000000107 0.000000505 0.000000163 27 6 -0.000000017 0.000000453 0.000000120 28 6 0.000000021 0.000000630 0.000000233 29 6 0.000000154 0.000000911 0.000000303 30 6 0.000000215 0.000000965 0.000000448 31 6 0.000000203 0.000000740 0.000000421 32 1 0.000000608 -0.000000699 0.000000431 33 1 0.000000650 0.000000238 0.000000683 34 1 -0.000000082 -0.000000073 -0.000000111 35 1 0.000000030 0.000000637 0.000000163 36 1 -0.000000127 -0.000000070 -0.000000143 37 1 -0.000000122 -0.000000613 -0.000000248 38 1 -0.000000246 -0.000001136 -0.000000480 39 1 -0.000000491 -0.000000985 -0.000000695 40 1 -0.000000369 -0.000000460 -0.000000474 41 1 -0.000000088 0.000000249 -0.000000038 42 1 0.000000167 0.000001057 0.000000377 43 1 0.000000318 0.000001168 0.000000558 44 1 0.000000396 0.000000304 0.000000464 45 1 0.000000277 -0.000000016 0.000000274 46 1 -0.000000395 0.000000441 -0.000000309 47 1 -0.000000392 0.000000734 -0.000000250 48 1 -0.000000286 0.000000791 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001676 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000024 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 36 127 DE= -5.05D-11 DEPred=-2.71D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00260 0.00290 0.00389 0.00469 0.00567 Eigenvalues --- 0.00844 0.00995 0.01215 0.01499 0.01654 Eigenvalues --- 0.01815 0.01911 0.02039 0.02108 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02317 0.02344 0.02454 Eigenvalues --- 0.02537 0.02572 0.02885 0.03318 0.04423 Eigenvalues --- 0.04802 0.04872 0.05195 0.05409 0.05534 Eigenvalues --- 0.05611 0.05949 0.06657 0.06745 0.07025 Eigenvalues --- 0.07283 0.08409 0.08579 0.09628 0.12632 Eigenvalues --- 0.14994 0.15318 0.15657 0.15900 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16013 Eigenvalues --- 0.16027 0.16038 0.16249 0.17217 0.17576 Eigenvalues --- 0.18993 0.19343 0.20797 0.21498 0.22027 Eigenvalues --- 0.22259 0.22583 0.23056 0.23298 0.23379 Eigenvalues --- 0.23813 0.24121 0.24570 0.24801 0.24960 Eigenvalues --- 0.24998 0.25198 0.25733 0.25952 0.26784 Eigenvalues --- 0.27409 0.29141 0.29600 0.30369 0.30685 Eigenvalues --- 0.32931 0.33704 0.34155 0.34538 0.34686 Eigenvalues --- 0.34725 0.34923 0.35009 0.35193 0.35495 Eigenvalues --- 0.35536 0.35565 0.35597 0.35609 0.35657 Eigenvalues --- 0.35816 0.36061 0.36080 0.36372 0.36464 Eigenvalues --- 0.38658 0.40382 0.40474 0.42215 0.42708 Eigenvalues --- 0.43271 0.43635 0.45585 0.45969 0.46127 Eigenvalues --- 0.46810 0.47232 0.47478 0.47668 0.47812 Eigenvalues --- 0.48418 0.48898 0.49889 0.51062 0.52201 Eigenvalues --- 0.52441 0.53014 0.54016 0.55524 0.59837 Eigenvalues --- 0.63570 0.67250 1.30487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.22823666D-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= 2.60100000D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 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 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.486668D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977019 7.926742 6.671589 2 9 0 -1.995460 10.816311 2.821831 3 9 0 2.361768 9.384823 -0.060057 4 8 0 1.085294 8.420425 4.463547 5 7 0 1.126599 11.194101 5.091341 6 7 0 2.136270 10.915664 5.946893 7 7 0 2.712322 12.610425 4.572610 8 7 0 -0.491016 7.381828 6.489714 9 7 0 3.766941 4.254451 11.993184 10 6 0 3.059212 11.788178 5.596752 11 6 0 1.491634 12.203738 4.282788 12 6 0 -0.102501 10.427929 5.113352 13 6 0 -0.055454 9.191597 4.176692 14 6 0 -1.349970 8.337173 4.372017 15 6 0 -1.364816 7.114937 3.443277 16 6 0 -1.476355 7.878740 5.801885 17 6 0 -2.193040 7.230495 8.033376 18 6 0 -0.873619 7.014388 7.765432 19 6 0 2.984410 4.723186 11.281005 20 6 0 0.121734 6.432065 8.682927 21 6 0 -0.114339 6.373224 10.060589 22 6 0 0.817854 5.811655 10.914938 23 6 0 2.013770 5.303446 10.398952 24 6 0 2.264842 5.364375 9.025763 25 6 0 1.323526 5.925113 8.179373 26 6 0 0.066497 9.650688 2.727067 27 6 0 1.175786 9.299298 1.962184 28 6 0 1.278314 9.739976 0.654529 29 6 0 0.313157 10.529159 0.055918 30 6 0 -0.798742 10.887135 0.807621 31 6 0 -0.898468 10.445646 2.113521 32 1 0 4.014139 11.838628 6.100816 33 1 0 0.844461 12.606688 3.517256 34 1 0 0.922079 7.982232 5.321102 35 1 0 -2.207823 8.970856 4.138297 36 1 0 -2.743234 7.005173 8.934102 37 1 0 -1.027584 6.784269 10.475239 38 1 0 0.628375 5.772042 11.981171 39 1 0 3.192648 4.970639 8.627392 40 1 0 1.512978 5.967334 7.114089 41 1 0 1.952779 8.684006 2.394445 42 1 0 0.432506 10.852803 -0.970792 43 1 0 -1.588967 11.502896 0.395282 44 1 0 -0.928834 11.082238 4.836482 45 1 0 -0.243726 10.104459 6.143919 46 1 0 -0.480509 6.499502 3.616458 47 1 0 -2.253851 6.508294 3.627321 48 1 0 -1.373927 7.424040 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912607 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649899 4.233975 4.798171 0.000000 5 N 5.478366 3.878228 5.597860 2.844136 0.000000 6 N 5.966956 5.181416 6.203045 3.087245 1.352380 7 N 7.662324 5.333599 5.655882 4.496133 2.188510 8 N 2.551514 5.245225 7.419559 2.769258 4.370989 9 N 9.342703 12.664004 13.174819 9.013435 10.137336 10 C 7.245830 5.847600 6.185632 4.064759 2.084073 11 C 6.630831 4.027303 5.250117 3.809362 1.344015 12 C 4.116661 2.997533 5.824505 2.421400 1.448513 13 C 4.044739 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994304 5.875190 2.438406 3.848748 15 C 3.698679 3.805796 5.595817 2.957751 5.055971 16 C 1.735132 4.216576 7.166718 2.940513 4.274559 17 C 1.718676 6.329085 9.533681 4.990700 5.948592 18 C 2.540310 6.336587 8.793462 4.088609 5.349918 19 C 8.188292 11.553480 12.277550 7.984608 9.145279 20 C 3.985199 7.619486 9.496121 4.762898 6.048655 21 C 4.700391 8.699383 10.845659 6.079230 7.033790 22 C 6.072945 9.922686 11.644816 6.964026 7.936014 23 C 6.758913 10.192074 11.232525 6.768063 7.978573 24 C 6.291658 9.293146 9.936072 5.616458 7.124674 25 C 4.977411 7.977640 8.996430 4.482266 6.110397 26 C 5.272024 2.370511 3.620361 2.359418 3.015913 27 C 6.427145 3.618994 2.345918 2.652814 3.658459 28 C 7.589512 4.071031 1.345600 4.035726 4.671488 29 C 7.833577 3.614200 2.349418 4.946731 5.143863 30 C 6.920617 2.343969 3.605362 4.795836 4.706531 31 C 5.607248 1.357382 4.059424 3.682316 3.678110 32 H 8.031496 6.921861 6.834315 4.789875 3.126075 33 H 6.815822 3.428443 5.047753 4.298635 2.133718 34 H 4.126725 4.773929 5.744288 0.976756 3.226564 35 H 2.845946 2.276815 6.219221 3.354606 4.119403 36 H 2.454162 7.241809 10.612195 6.053630 6.876739 37 H 4.424171 8.704527 11.368512 6.578883 7.285154 38 H 6.770027 10.780662 12.690470 7.983570 8.781612 39 H 7.115371 9.736164 9.779937 5.803411 7.450080 40 H 4.918858 7.365134 7.991749 3.636749 5.617819 41 H 6.570412 4.507546 2.585150 2.259023 3.775765 42 H 8.865251 4.503370 2.589682 5.989543 6.111277 43 H 7.355786 2.554364 4.505760 5.762298 5.433473 44 H 4.185670 2.295044 6.138841 3.358725 2.074191 45 H 3.534371 3.822509 6.767259 2.725053 2.042800 46 H 4.195640 4.643420 5.469953 2.619016 5.176614 47 H 3.435481 4.390284 6.570777 3.937690 5.960502 48 H 4.593108 3.474835 4.882224 3.363346 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436809 6.424553 0.000000 9 N 9.142674 11.224947 7.628818 0.000000 10 C 1.317460 1.358414 5.728649 9.908192 0.000000 11 C 2.200894 1.318890 5.661469 11.305680 2.087221 12 C 2.438190 3.602626 3.365122 10.020804 3.475684 13 C 3.302979 4.416528 2.969014 10.004182 4.296504 14 C 4.613320 5.899418 2.476919 10.046572 5.731518 15 C 5.742057 6.935333 3.180493 10.373920 6.785917 16 C 4.721757 6.437777 1.300355 8.885934 5.991423 17 C 6.056138 8.061211 2.302755 7.749728 7.368566 18 C 5.252282 7.373514 1.381613 6.857546 6.554342 19 C 8.216987 10.357854 6.488716 1.157267 9.068100 20 C 5.625558 7.859897 2.467326 5.383989 6.844063 21 C 6.528514 8.775568 3.729654 4.825812 7.701883 22 C 7.243659 9.488804 4.874546 3.504942 8.308166 23 C 7.164693 9.371562 5.086824 2.591442 8.136697 24 C 6.349235 8.516810 4.253988 3.506254 7.324915 25 C 5.527216 7.722104 2.875679 4.827685 6.637625 26 C 4.031302 4.377951 4.429002 11.343438 4.664793 27 C 4.406026 4.487630 5.191671 11.523261 4.790814 28 C 5.488847 5.064308 6.537642 12.839367 5.638466 29 C 6.178730 5.521609 7.207365 13.921168 6.310847 30 C 5.918381 5.428853 6.683416 13.782409 6.215422 31 C 4.911750 4.875571 5.357617 12.558052 5.440452 32 H 2.098082 2.150770 6.349073 9.607333 1.080977 33 H 3.229779 2.145388 6.157773 12.253249 3.146329 34 H 3.235876 5.018503 1.929501 8.155138 4.373619 35 H 5.091605 6.135383 3.316866 10.938078 6.148663 36 H 6.930001 8.955700 3.345055 7.701093 8.226994 37 H 6.898138 9.097913 4.065636 5.629531 8.095717 38 H 8.071128 10.295295 5.830999 3.486233 9.102948 39 H 6.606386 8.662465 4.894168 3.488738 7.461999 40 H 5.122188 7.213057 2.531132 5.640912 6.210908 41 H 4.199268 4.553907 4.943584 10.726040 4.595090 42 H 7.124684 6.246287 8.280079 14.923853 7.134924 43 H 6.711379 6.097358 7.438467 14.687990 6.981565 44 H 3.264295 3.957651 4.076505 10.949309 4.120785 45 H 2.522153 4.181758 2.755620 9.193582 3.747493 46 H 5.637459 6.960731 3.005696 9.656637 6.664930 47 H 6.639163 7.924168 3.473318 10.550706 7.744964 48 H 6.092311 6.951998 4.187297 11.338690 6.995589 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387880 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895760 3.918994 2.562195 1.535135 0.000000 16 C 5.460973 2.976562 2.526619 1.506870 2.481707 17 C 7.237187 4.808376 4.825889 3.916766 4.665653 18 C 6.682258 4.390947 4.276527 3.673137 4.351139 19 C 10.351912 8.950590 8.926294 8.920868 9.277188 20 C 7.385801 5.362749 5.287019 4.937540 5.489087 21 C 8.364032 6.396556 6.524334 6.143593 6.775150 22 C 9.235698 7.470974 7.588849 7.340813 7.892295 23 C 9.235482 7.660059 7.623381 7.539377 7.942151 24 C 8.358861 6.822819 6.598855 6.600133 6.884986 25 C 7.391398 5.631110 5.347238 5.240380 5.574359 26 C 3.312001 2.515356 1.525467 2.537235 2.998608 27 C 3.731050 3.582971 2.536059 3.621108 3.663295 28 C 4.390888 4.718160 3.805955 4.763974 4.653395 29 C 4.696750 5.075496 4.348072 5.118545 5.093791 30 C 4.365325 4.385766 3.844212 4.417134 4.636443 31 C 3.675486 3.103685 2.557339 3.122549 3.616539 32 H 3.130745 4.462273 5.222128 6.634954 7.636029 33 H 1.080389 2.862036 3.592708 4.875952 5.919942 34 H 4.384473 2.659767 1.930753 2.487761 3.083556 35 H 4.915118 2.739740 2.163999 1.091829 2.153636 36 H 8.160509 5.769477 5.885368 4.952579 5.662265 37 H 8.606018 6.548425 6.812632 6.305931 7.047805 38 H 10.068616 8.329370 8.548150 8.270005 8.869713 39 H 8.607367 7.279321 6.940849 7.076522 7.227970 40 H 6.849048 5.148751 4.635100 4.618612 4.803494 41 H 4.020822 3.828563 2.732591 3.865130 3.816865 42 H 5.526924 6.122382 5.430866 6.168567 6.056898 43 H 5.009390 5.062145 4.689651 5.088550 5.347402 44 H 2.724519 1.089772 2.184636 2.815753 4.227361 45 H 3.298826 1.089333 2.176865 2.736186 4.181812 46 H 6.072204 4.220915 2.782429 2.168840 1.091215 47 H 6.848093 4.711702 3.512104 2.171721 1.091911 48 H 5.883366 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598217 2.533295 1.473644 4.226723 0.000000 21 C 4.717863 3.027458 2.501069 3.716757 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434175 2.792548 24 C 5.541839 4.933553 3.763099 2.452553 2.418762 25 C 4.160342 3.753874 2.487029 3.717968 1.398167 26 C 3.869715 6.254579 5.763594 10.293899 6.770144 27 C 4.878026 7.244881 6.564949 10.538138 7.382441 28 C 6.127616 8.532009 7.913569 11.874381 8.759859 29 C 6.575957 8.988996 8.555621 12.916946 9.552388 30 C 5.869606 8.217459 7.963348 12.727855 9.094800 31 C 4.530672 6.859868 6.611977 11.483294 7.765741 32 H 6.776105 7.968611 7.066429 8.861389 7.144861 33 H 5.741012 7.650177 7.229980 11.269640 8.082850 34 H 2.448336 4.198275 3.183709 7.098946 3.787537 35 H 2.120210 4.266230 4.331741 9.798993 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820736 2.742279 2.723915 4.581858 2.158092 38 H 6.859420 5.066809 4.644552 2.672308 3.401577 39 H 6.183861 5.870727 4.631891 2.673248 3.401376 40 H 3.783050 4.021845 2.686339 4.590883 2.147741 41 H 4.900822 7.148290 6.294731 9.783829 6.925963 42 H 7.639238 10.054335 9.631251 13.935241 10.622325 43 H 6.509880 8.772616 8.658957 13.615403 9.865338 44 H 3.390307 5.162778 5.012903 9.863209 6.125597 45 H 2.567135 3.953421 3.546069 8.109785 4.479576 46 H 2.769494 4.793358 4.199241 8.596874 5.102583 47 H 2.685396 4.465265 4.391484 9.444832 5.586445 48 H 3.436861 5.699094 5.407457 10.257644 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034614 9.074357 9.030405 7.929614 6.722178 27 C 8.706923 9.614759 9.372733 8.158665 7.075337 28 C 10.087045 10.996351 10.732077 9.497193 8.436735 29 C 10.841955 11.850227 11.712324 10.532910 9.391944 30 C 10.318005 11.425049 11.449081 10.364569 9.136105 31 C 8.964115 10.093789 10.177019 9.143573 7.884607 32 H 7.911686 8.349636 8.073665 7.316509 6.821250 33 H 9.087936 10.044844 10.102593 9.209356 8.161390 34 H 5.111341 6.001106 5.843993 4.730825 3.544378 35 H 6.797346 8.065863 8.394496 7.543127 6.170679 36 H 2.929065 4.246121 5.260300 5.270811 4.274890 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269368 9.062961 8.689306 7.422379 6.439941 42 H 11.918768 12.916356 12.750170 11.550386 10.430799 43 H 11.041115 12.200253 12.307978 11.270248 10.009313 44 H 7.080219 8.232715 8.543678 7.774548 6.545531 45 H 5.411022 6.505209 6.800833 6.088213 4.905740 46 H 6.455761 7.444911 7.324903 6.171390 4.940108 47 H 6.781054 7.939146 8.094395 7.132343 5.818840 48 H 7.837399 8.942192 8.944733 7.837496 6.554500 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634993 5.624298 6.446016 7.207828 7.217139 33 H 3.157145 3.669721 4.074491 4.071765 3.605427 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761571 4.036354 4.988120 5.044746 4.092803 36 H 7.308941 8.320419 9.602256 10.029066 9.213598 37 H 8.333519 9.146164 10.511884 11.152759 10.504700 38 H 10.049778 10.635850 12.019140 12.842943 12.371300 39 H 8.154111 8.199392 9.485663 10.614085 10.587018 40 H 5.908076 6.144738 7.484237 8.489263 8.325865 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983702 4.915475 4.970133 4.035680 45 H 3.460783 4.488898 5.708139 6.128152 5.421873 46 H 3.319670 3.649493 4.729392 5.435576 5.219403 47 H 4.008630 4.724912 5.635375 5.959178 5.407615 48 H 2.672429 3.194761 3.928532 4.238824 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478629 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004056 4.964421 0.000000 35 H 2.826505 7.126599 4.787631 3.488939 0.000000 36 H 7.858775 8.777921 8.578506 5.238601 5.210597 37 H 9.129111 8.372640 9.263835 5.639276 6.806685 38 H 11.024715 9.101947 10.881036 7.023370 8.932363 39 H 9.441581 7.363947 9.483498 5.015649 8.082005 40 H 7.132743 6.461782 7.580577 2.761119 5.632126 41 H 3.363317 5.285645 4.228062 3.181218 4.520388 42 H 3.383823 7.987965 4.836155 6.933093 6.051103 43 H 2.132349 8.003789 4.109337 6.554703 4.561180 44 H 2.796549 5.157872 2.684936 3.642907 2.565387 45 H 4.097463 4.597676 3.787435 2.557337 3.027417 46 H 4.243296 7.408115 6.250049 2.659240 3.059987 47 H 4.430733 8.591760 6.841204 3.889463 2.515438 48 H 3.071871 7.889218 5.747744 3.759642 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316755 0.000000 38 H 4.708820 2.456550 0.000000 39 H 6.282364 4.951177 4.297158 0.000000 40 H 4.743934 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819909 10.106379 7.360435 5.463402 42 H 11.090379 12.235050 13.914232 11.590659 9.507919 43 H 9.719737 11.143882 13.114576 11.545643 9.241584 44 H 6.058465 7.090688 9.037127 8.289105 6.108370 45 H 4.861917 5.513477 7.321469 6.658259 4.598156 46 H 5.801118 6.886455 8.469194 6.398357 4.060864 47 H 5.352412 6.962318 8.867700 7.551784 5.161316 48 H 6.692316 8.111154 9.929700 8.105145 5.719201 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474232 5.969114 4.509655 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490883 6.389655 6.052983 4.763499 4.409063 47 H 4.893816 6.872693 5.986167 4.913115 4.827656 48 H 3.557315 5.134211 4.548547 4.419579 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724439 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752769998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3270 3010. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3133 760. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000066 0.000000369 0.000000026 2 9 0.000000268 0.000000834 0.000000469 3 9 -0.000000040 0.000000586 0.000000076 4 8 -0.000000058 0.000000031 -0.000000053 5 7 0.000000366 -0.000000200 0.000000450 6 7 0.000000440 -0.000000379 0.000000377 7 7 0.000000702 -0.000000241 0.000000688 8 7 -0.000000191 -0.000000073 -0.000000176 9 7 -0.000000539 -0.000001636 -0.000000875 10 6 0.000000529 -0.000000434 0.000000317 11 6 0.000000616 0.000000079 0.000000598 12 6 0.000000286 0.000000126 0.000000322 13 6 0.000000051 0.000000246 0.000000142 14 6 -0.000000057 0.000000467 0.000000021 15 6 -0.000000310 0.000000622 -0.000000182 16 6 -0.000000042 0.000000235 -0.000000051 17 6 -0.000000068 -0.000000013 -0.000000141 18 6 -0.000000187 -0.000000186 -0.000000138 19 6 -0.000000230 -0.000001521 -0.000000539 20 6 -0.000000232 -0.000000493 -0.000000378 21 6 -0.000000194 -0.000000673 -0.000000386 22 6 -0.000000374 -0.000000916 -0.000000425 23 6 -0.000000415 -0.000001075 -0.000000637 24 6 -0.000000412 -0.000000922 -0.000000728 25 6 -0.000000395 -0.000000602 -0.000000465 26 6 0.000000092 0.000000498 0.000000202 27 6 0.000000019 0.000000444 0.000000100 28 6 0.000000024 0.000000665 0.000000148 29 6 0.000000154 0.000000900 0.000000344 30 6 0.000000236 0.000000959 0.000000432 31 6 0.000000222 0.000000760 0.000000324 32 1 0.000000540 -0.000000722 0.000000418 33 1 0.000000584 0.000000253 0.000000637 34 1 -0.000000105 -0.000000063 -0.000000118 35 1 0.000000041 0.000000645 0.000000163 36 1 -0.000000139 -0.000000057 -0.000000146 37 1 -0.000000098 -0.000000586 -0.000000235 38 1 -0.000000212 -0.000001112 -0.000000448 39 1 -0.000000474 -0.000001043 -0.000000690 40 1 -0.000000373 -0.000000502 -0.000000455 41 1 -0.000000071 0.000000243 -0.000000024 42 1 0.000000168 0.000001054 0.000000389 43 1 0.000000319 0.000001156 0.000000564 44 1 0.000000405 0.000000311 0.000000475 45 1 0.000000285 -0.000000008 0.000000288 46 1 -0.000000391 0.000000444 -0.000000305 47 1 -0.000000391 0.000000737 -0.000000248 48 1 -0.000000285 0.000000792 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001636 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000050 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 36 128 Trust test= 0.00D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00264 0.00301 0.00355 0.00413 0.00564 Eigenvalues --- 0.00845 0.00991 0.01227 0.01495 0.01653 Eigenvalues --- 0.01815 0.01910 0.02037 0.02107 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02240 0.02261 0.02265 0.02273 Eigenvalues --- 0.02290 0.02298 0.02315 0.02344 0.02454 Eigenvalues --- 0.02535 0.02574 0.02887 0.03318 0.04417 Eigenvalues --- 0.04790 0.04888 0.05197 0.05418 0.05532 Eigenvalues --- 0.05611 0.05943 0.06704 0.06778 0.07041 Eigenvalues --- 0.07273 0.08410 0.08580 0.09628 0.12654 Eigenvalues --- 0.14992 0.15376 0.15660 0.15900 0.15944 Eigenvalues --- 0.15975 0.15998 0.15999 0.16004 0.16013 Eigenvalues --- 0.16027 0.16041 0.16249 0.17223 0.17584 Eigenvalues --- 0.18993 0.19351 0.20751 0.21508 0.22029 Eigenvalues --- 0.22316 0.22575 0.23053 0.23299 0.23437 Eigenvalues --- 0.23807 0.24123 0.24571 0.24806 0.24962 Eigenvalues --- 0.24998 0.25198 0.25732 0.25950 0.26796 Eigenvalues --- 0.27503 0.29142 0.29604 0.30374 0.30734 Eigenvalues --- 0.32937 0.33704 0.34154 0.34546 0.34686 Eigenvalues --- 0.34726 0.34933 0.35019 0.35212 0.35496 Eigenvalues --- 0.35537 0.35566 0.35597 0.35609 0.35659 Eigenvalues --- 0.35816 0.36066 0.36080 0.36373 0.36469 Eigenvalues --- 0.38687 0.40392 0.40428 0.42277 0.42711 Eigenvalues --- 0.43302 0.43638 0.45634 0.46034 0.46132 Eigenvalues --- 0.46826 0.47241 0.47472 0.47664 0.47824 Eigenvalues --- 0.48429 0.48922 0.49934 0.51083 0.52215 Eigenvalues --- 0.52446 0.53018 0.54025 0.55526 0.59868 Eigenvalues --- 0.63596 0.67251 1.30502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-6.22796793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64469639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.01145 D49 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D50 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 D51 -1.05884 0.00000 0.00000 -0.00000 -0.00000 -1.05884 D52 -2.10762 -0.00000 0.00000 -0.00000 -0.00000 -2.10763 D53 1.05027 -0.00000 0.00000 -0.00000 -0.00000 1.05027 D54 1.00238 -0.00000 0.00000 0.00000 0.00000 1.00238 D55 3.09682 -0.00000 0.00000 0.00000 0.00000 3.09682 D56 -1.09521 -0.00000 0.00000 0.00000 0.00000 -1.09521 D57 -1.14168 0.00000 0.00000 0.00000 0.00000 -1.14167 D58 0.95277 0.00000 0.00000 0.00000 0.00000 0.95277 D59 3.04392 0.00000 0.00000 0.00000 0.00000 3.04392 D60 3.07894 -0.00000 0.00000 0.00000 0.00000 3.07894 D61 -1.10980 -0.00000 0.00000 0.00000 0.00000 -1.10980 D62 0.98135 -0.00000 0.00000 0.00000 0.00000 0.98135 D63 2.38498 -0.00000 0.00000 -0.00004 -0.00004 2.38494 D64 -0.78759 -0.00000 0.00000 -0.00003 -0.00003 -0.78762 D65 -1.74569 -0.00000 0.00000 -0.00004 -0.00004 -1.74573 D66 1.36492 -0.00000 0.00000 -0.00003 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3.14159 D85 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D86 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D87 -3.11735 -0.00000 0.00000 0.00000 0.00000 -3.11735 D88 0.01518 0.00000 0.00000 0.00000 0.00000 0.01518 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D92 -3.13175 0.00000 0.00000 0.00000 0.00000 -3.13175 D93 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D94 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D95 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00392 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D100 0.00407 0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D102 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D103 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.661175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977003 7.926780 6.671600 2 9 0 -1.995466 10.816291 2.821819 3 9 0 2.361793 9.384845 -0.060044 4 8 0 1.085302 8.420435 4.463553 5 7 0 1.126576 11.194116 5.091341 6 7 0 2.136254 10.915688 5.946887 7 7 0 2.712277 12.610468 4.572615 8 7 0 -0.491012 7.381814 6.489709 9 7 0 3.766926 4.254396 11.993170 10 6 0 3.059183 11.788217 5.596749 11 6 0 1.491593 12.203766 4.282795 12 6 0 -0.102514 10.427929 5.113350 13 6 0 -0.055451 9.191596 4.176692 14 6 0 -1.349961 8.337162 4.372013 15 6 0 -1.364790 7.114921 3.443280 16 6 0 -1.476348 7.878738 5.801884 17 6 0 -2.193026 7.230533 8.033389 18 6 0 -0.873612 7.014397 7.765435 19 6 0 2.984398 4.723143 11.280994 20 6 0 0.121737 6.432062 8.682927 21 6 0 -0.114306 6.373280 10.060597 22 6 0 0.817882 5.811698 10.914943 23 6 0 2.013764 5.303416 10.398945 24 6 0 2.264805 5.364288 9.025748 25 6 0 1.323494 5.925040 8.179361 26 6 0 0.066503 9.650687 2.727067 27 6 0 1.175799 9.299309 1.962191 28 6 0 1.278331 9.739986 0.654536 29 6 0 0.313169 10.529159 0.055919 30 6 0 -0.798738 10.887124 0.807615 31 6 0 -0.898467 10.445634 2.113515 32 1 0 4.014111 11.838677 6.100810 33 1 0 0.844412 12.606714 3.517268 34 1 0 0.922085 7.982234 5.321104 35 1 0 -2.207818 8.970836 4.138285 36 1 0 -2.743217 7.005231 8.934122 37 1 0 -1.027523 6.784381 10.475253 38 1 0 0.628429 5.772131 11.981181 39 1 0 3.192583 4.970495 8.627368 40 1 0 1.512922 5.967216 7.114071 41 1 0 1.952797 8.684024 2.394456 42 1 0 0.432521 10.852803 -0.970791 43 1 0 -1.588967 11.502877 0.395272 44 1 0 -0.928854 11.082227 4.836479 45 1 0 -0.243736 10.104458 6.143917 46 1 0 -0.480479 6.499495 3.616471 47 1 0 -2.253820 6.508271 3.627322 48 1 0 -1.373896 7.424019 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912586 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649891 4.233975 4.798171 0.000000 5 N 5.478327 3.878224 5.597856 2.844140 0.000000 6 N 5.966924 5.181413 6.203029 3.087243 1.352380 7 N 7.662283 5.333592 5.655883 4.496145 2.188510 8 N 2.551514 5.245229 7.419562 2.769261 4.371004 9 N 9.342702 12.664016 13.174820 9.013441 10.137377 10 C 7.245795 5.847593 6.185617 4.064763 2.084073 11 C 6.630788 4.027297 5.250125 3.809376 1.344015 12 C 4.116622 2.997533 5.824503 2.421400 1.448513 13 C 4.044724 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994304 5.875192 2.438405 3.848748 15 C 3.698702 3.805799 5.595825 2.957748 5.055971 16 C 1.735132 4.216573 7.166720 2.940512 4.274555 17 C 1.718676 6.329072 9.533682 4.990694 5.948563 18 C 2.540310 6.336584 8.793463 4.088608 5.349915 19 C 8.188291 11.553491 12.277551 7.984613 9.145317 20 C 3.985199 7.619488 9.496121 4.762898 6.048666 21 C 4.700393 8.699369 10.845642 6.079211 7.033759 22 C 6.072947 9.922677 11.644800 6.964011 7.935998 23 C 6.758912 10.192082 11.232526 6.768066 7.978604 24 C 6.291655 9.293168 9.936091 5.616483 7.124748 25 C 4.977407 7.977662 8.996450 4.482294 6.110468 26 C 5.272013 2.370511 3.620362 2.359419 3.015911 27 C 6.427141 3.618994 2.345918 2.652814 3.658456 28 C 7.589509 4.071031 1.345600 4.035726 4.671484 29 C 7.833572 3.614200 2.349418 4.946731 5.143858 30 C 6.920607 2.343969 3.605362 4.795836 4.706526 31 C 5.607235 1.357382 4.059424 3.682316 3.678107 32 H 8.031464 6.921854 6.834293 4.789876 3.126075 33 H 6.815776 3.428436 5.047777 4.298653 2.133718 34 H 4.126718 4.773929 5.744287 0.976756 3.226576 35 H 2.845942 2.276813 6.219221 3.354606 4.119402 36 H 2.454163 7.241793 10.612196 6.053623 6.876702 37 H 4.424175 8.704497 11.368481 6.578848 7.285082 38 H 6.770030 10.780644 12.690444 7.983544 8.781571 39 H 7.115367 9.736199 9.779971 5.803454 7.450191 40 H 4.918852 7.365170 7.991788 3.636809 5.617934 41 H 6.570411 4.507546 2.585150 2.259024 3.775763 42 H 8.865247 4.503370 2.589682 5.989544 6.111272 43 H 7.355774 2.554363 4.505760 5.762298 5.433468 44 H 4.185622 2.295046 6.138843 3.358725 2.074191 45 H 3.534328 3.822512 6.767257 2.725051 2.042799 46 H 4.195664 4.643424 5.469965 2.619013 5.176615 47 H 3.435520 4.390287 6.570786 3.937688 5.960502 48 H 4.593129 3.474841 4.882231 3.363341 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436829 6.424573 0.000000 9 N 9.142726 11.225010 7.628818 0.000000 10 C 1.317460 1.358414 5.728669 9.908258 0.000000 11 C 2.200894 1.318890 5.661486 11.305729 2.087221 12 C 2.438190 3.602626 3.365132 10.020828 3.475684 13 C 3.302976 4.416532 2.969019 10.004191 4.296504 14 C 4.613320 5.899421 2.476918 10.046569 5.731519 15 C 5.742054 6.935338 3.180479 10.373896 6.785916 16 C 4.721756 6.437775 1.300355 8.885933 5.991423 17 C 6.056115 8.061182 2.302756 7.749728 7.368541 18 C 5.252283 7.373514 1.381613 6.857546 6.554345 19 C 8.217035 10.357910 6.488715 1.157267 9.068160 20 C 5.625575 7.859915 2.467325 5.383989 6.844084 21 C 6.528484 8.775536 3.729650 4.825813 7.701852 22 C 7.243645 9.488789 4.874542 3.504942 8.308152 23 C 7.164734 9.371608 5.086822 2.591443 8.136746 24 C 6.349327 8.516910 4.253990 3.506255 7.325022 25 C 5.527304 7.722194 2.875682 4.827685 6.637722 26 C 4.031294 4.377953 4.429005 11.343445 4.664787 27 C 4.406014 4.487634 5.191673 11.523265 4.790805 28 C 5.488832 5.064308 6.537645 12.839370 5.638453 29 C 6.178717 5.521604 7.207368 13.921173 6.310833 30 C 5.918371 5.428846 6.683419 13.782417 6.215410 31 C 4.911743 4.875566 5.357620 12.558061 5.440444 32 H 2.098082 2.150770 6.349095 9.607410 1.080977 33 H 3.229779 2.145388 6.157787 12.253294 3.146329 34 H 3.235886 5.018523 1.929504 8.155143 4.373634 35 H 5.091606 6.135381 3.316868 10.938080 6.148662 36 H 6.929970 8.955660 3.345055 7.701092 8.226959 37 H 6.898063 9.097831 4.065628 5.629532 8.095637 38 H 8.071086 10.295248 5.830994 3.486234 9.102903 39 H 6.606522 8.662615 4.894172 3.488738 7.462157 40 H 5.122327 7.213199 2.531140 5.640913 6.211058 41 H 4.199255 4.553916 4.943587 10.726042 4.595082 42 H 7.124670 6.246281 8.280081 14.923857 7.134909 43 H 6.711370 6.097349 7.438470 14.687999 6.981553 44 H 3.264296 3.957648 4.076510 10.949331 4.120785 45 H 2.522156 4.181757 2.755632 9.193606 3.747494 46 H 5.637454 6.960740 3.005678 9.656604 6.664930 47 H 6.639161 7.924173 3.473303 10.550676 7.744964 48 H 6.092305 6.952003 4.187286 11.338665 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387886 1.551793 0.000000 14 C 4.799273 2.544998 1.563318 0.000000 15 C 5.895766 3.918992 2.562195 1.535135 0.000000 16 C 5.460968 2.976554 2.526617 1.506870 2.481708 17 C 7.237156 4.808348 4.825879 3.916767 4.665666 18 C 6.682255 4.390940 4.276525 3.673136 4.351136 19 C 10.351956 8.950612 8.926303 8.920865 9.277166 20 C 7.385813 5.362753 5.287020 4.937538 5.489076 21 C 8.363999 6.396528 6.524317 6.143587 6.775147 22 C 9.235681 7.470957 7.588837 7.340807 7.892287 23 C 9.235517 7.660077 7.623387 7.539375 7.942131 24 C 8.358943 6.822867 6.598881 6.600134 6.884956 25 C 7.391474 5.631158 5.347265 5.240382 5.574330 26 C 3.312006 2.515356 1.525467 2.537236 2.998612 27 C 3.731060 3.582970 2.536059 3.621110 3.663301 28 C 4.390895 4.718159 3.805955 4.763976 4.653402 29 C 4.696752 5.075495 4.348072 5.118547 5.093799 30 C 4.365323 4.385766 3.844212 4.417135 4.636449 31 C 3.675485 3.103686 2.557339 3.122550 3.616544 32 H 3.130745 4.462273 5.222126 6.634954 7.636027 33 H 1.080389 2.862036 3.592718 4.875955 5.919953 34 H 4.384491 2.659772 1.930754 2.487758 3.083545 35 H 4.915116 2.739741 2.163999 1.091829 2.153636 36 H 8.160468 5.769443 5.885356 4.952580 5.662282 37 H 8.605941 6.548365 6.812597 6.305921 7.047812 38 H 10.068572 8.329336 8.548128 8.269997 8.869710 39 H 8.607491 7.279394 6.940889 7.076525 7.227930 40 H 6.849170 5.148832 4.635150 4.618617 4.803452 41 H 4.020835 3.828562 2.732591 3.865133 3.816870 42 H 5.526925 6.122381 5.430866 6.168569 6.056907 43 H 5.009385 5.062146 4.689651 5.088550 5.347408 44 H 2.724515 1.089772 2.184636 2.815749 4.227359 45 H 3.298824 1.089333 2.176865 2.736186 4.181810 46 H 6.072213 4.220913 2.782428 2.168840 1.091215 47 H 6.848097 4.711700 3.512103 2.171720 1.091911 48 H 5.883373 4.244957 2.833853 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501068 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452089 2.418959 23 C 6.320295 5.196799 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869714 6.254572 5.763592 10.293905 6.770145 27 C 4.878027 7.244879 6.564949 10.538142 7.382442 28 C 6.127617 8.532007 7.913570 11.874384 8.759859 29 C 6.575958 8.988992 8.555621 12.916951 9.552388 30 C 5.869605 8.217451 7.963346 12.727862 9.094800 31 C 4.530670 6.859859 6.611975 11.483302 7.765742 32 H 6.776106 7.968589 7.066434 8.861459 7.144886 33 H 5.741006 7.650144 7.229975 11.269680 8.082860 34 H 2.448334 4.198269 3.183707 7.098951 3.787538 35 H 2.120210 4.266229 4.331741 9.798996 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742290 2.723914 4.581859 2.158092 38 H 6.859417 5.066814 4.644552 2.672308 3.401577 39 H 6.183862 5.870721 4.631890 2.673248 3.401376 40 H 3.783053 4.021837 2.686338 4.590884 2.147741 41 H 4.900824 7.148290 6.294732 9.783831 6.925964 42 H 7.639239 10.054332 9.631251 13.935245 10.622326 43 H 6.509878 8.772607 8.658955 13.615411 9.865338 44 H 3.390295 5.162743 5.012891 9.863229 6.125597 45 H 2.567128 3.953388 3.546060 8.109807 4.479580 46 H 2.769494 4.793371 4.199236 8.596844 5.102567 47 H 2.685398 4.465287 4.391483 9.444804 5.586432 48 H 3.436862 5.699106 5.407455 10.257621 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034597 9.074344 9.030410 7.929636 6.722201 27 C 8.706905 9.614744 9.372735 8.158686 7.075360 28 C 10.087028 10.996336 10.732079 9.497213 8.436756 29 C 10.841940 11.850214 11.712327 10.532930 9.391964 30 C 10.317990 11.425038 11.449086 10.364590 9.136126 31 C 8.964100 10.093778 10.177025 9.143595 7.884629 32 H 7.911656 8.349624 8.073722 7.316629 6.821356 33 H 9.087904 10.044826 10.102624 9.209430 8.161458 34 H 5.111324 6.001093 5.843997 4.730848 3.544406 35 H 6.797343 8.065861 8.394498 7.543132 6.170684 36 H 2.929075 4.246127 5.260298 5.270803 4.274882 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269351 9.062945 8.689308 7.422400 6.439964 42 H 11.918753 12.916343 12.750173 11.550405 10.430818 43 H 11.041100 12.200242 12.307983 11.270268 10.009333 44 H 7.080190 8.232696 8.543693 7.774591 6.545572 45 H 5.410991 6.505191 6.800850 6.088262 4.905790 46 H 6.455755 7.444898 7.324876 6.171350 4.940070 47 H 6.781060 7.939143 8.094370 7.132298 5.818797 48 H 7.837394 8.942182 8.944713 7.837467 6.554474 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634984 5.624284 6.445998 7.207809 7.217124 33 H 3.157159 3.669743 4.074512 4.071780 3.605434 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761570 4.036353 4.988119 5.044746 4.092802 36 H 7.308933 8.320415 9.602254 10.029061 9.213589 37 H 8.333486 9.146132 10.511853 11.152728 10.504669 38 H 10.049756 10.635825 12.019116 12.842920 12.371279 39 H 8.154148 8.199429 9.485698 10.614119 10.587053 40 H 5.908120 6.144783 7.484278 8.489301 8.325902 41 H 2.145500 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736724 3.983704 4.915478 4.970137 4.035683 45 H 3.460783 4.488896 5.708138 6.128152 5.421874 46 H 3.319675 3.649501 4.729403 5.435587 5.219411 47 H 4.008633 4.724917 5.635382 5.959186 5.407621 48 H 2.672432 3.194765 3.928539 4.238833 3.853484 31 32 33 34 35 31 C 0.000000 32 H 6.478619 0.000000 33 H 3.111015 4.160716 0.000000 34 H 4.435242 5.004070 4.964440 0.000000 35 H 2.826504 7.126599 4.787628 3.488938 0.000000 36 H 7.858763 8.777889 8.578462 5.238595 5.210596 37 H 9.129080 8.372558 9.263760 5.639244 6.806677 38 H 11.024694 9.101901 10.880993 7.023348 8.932359 39 H 9.441616 7.364125 9.483611 5.015687 8.082013 40 H 7.132782 6.461942 7.580687 2.761180 5.632135 41 H 3.363317 5.285632 4.228087 3.181217 4.520389 42 H 3.383823 7.987945 4.836169 6.933093 6.051103 43 H 2.132349 8.003775 4.109338 6.554703 4.561179 44 H 2.796552 5.157873 2.684930 3.642910 2.565384 45 H 4.097465 4.597677 3.787432 2.557341 3.027421 46 H 4.243302 7.408114 6.250064 2.659225 3.059987 47 H 4.430736 8.591760 6.841211 3.889453 2.515438 48 H 3.071878 7.889213 5.747758 3.759631 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708832 2.456551 0.000000 39 H 6.282353 4.951177 4.297158 0.000000 40 H 4.743921 4.291756 4.950672 2.470786 0.000000 41 H 8.224240 8.819877 10.106353 7.360473 5.463450 42 H 11.090375 12.235020 13.914208 11.590692 9.507955 43 H 9.719726 11.143852 13.114556 11.545676 9.241618 44 H 6.058423 7.090627 9.037092 8.289171 6.108439 45 H 4.861878 5.513411 7.321433 6.658333 4.598240 46 H 5.801135 6.886459 8.469186 6.398306 4.060809 47 H 5.352440 6.962342 8.867707 7.551723 5.161251 48 H 6.692332 8.111158 9.929695 8.105108 5.719165 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474233 5.969117 4.509658 0.000000 45 H 4.571744 7.185848 6.067301 1.770541 0.000000 46 H 3.490891 6.389666 6.052991 4.763496 4.409058 47 H 4.893821 6.872702 5.986173 4.913112 4.827655 48 H 3.557317 5.134220 4.548556 4.419581 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301523 0.0724436 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750493657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000008 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2939 2801. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2448 1406. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000074 0.000000303 -0.000000028 2 9 0.000000266 0.000000809 0.000000466 3 9 -0.000000130 0.000000598 0.000000134 4 8 -0.000000021 0.000000089 -0.000000055 5 7 0.000000502 0.000000018 0.000000455 6 7 0.000000464 -0.000000551 0.000000141 7 7 0.000000655 -0.000000500 0.000000408 8 7 -0.000000002 -0.000000076 0.000000019 9 7 -0.000000451 -0.000001667 -0.000000792 10 6 0.000000476 -0.000000208 0.000000757 11 6 0.000000603 0.000000130 0.000000503 12 6 0.000000266 0.000000242 0.000000431 13 6 0.000000206 0.000000242 0.000000183 14 6 -0.000000165 0.000000437 -0.000000016 15 6 -0.000000281 0.000000563 -0.000000198 16 6 -0.000000331 0.000000365 -0.000000017 17 6 -0.000000149 0.000000014 -0.000000084 18 6 -0.000000156 -0.000000151 -0.000000473 19 6 -0.000000478 -0.000001391 -0.000000783 20 6 -0.000000268 -0.000000519 -0.000000242 21 6 -0.000000242 -0.000000681 -0.000000304 22 6 -0.000000297 -0.000000988 -0.000000415 23 6 -0.000000377 -0.000001089 -0.000000603 24 6 -0.000000343 -0.000000920 -0.000000642 25 6 -0.000000271 -0.000000643 -0.000000497 26 6 0.000000087 0.000000507 0.000000236 27 6 -0.000000004 0.000000449 0.000000082 28 6 0.000000185 0.000000608 0.000000058 29 6 0.000000066 0.000000898 0.000000404 30 6 0.000000242 0.000000971 0.000000397 31 6 0.000000194 0.000000802 0.000000332 32 1 0.000000575 -0.000000729 0.000000430 33 1 0.000000618 0.000000196 0.000000669 34 1 -0.000000084 -0.000000087 -0.000000111 35 1 -0.000000001 0.000000609 0.000000175 36 1 -0.000000109 -0.000000083 -0.000000167 37 1 -0.000000108 -0.000000627 -0.000000259 38 1 -0.000000247 -0.000001158 -0.000000461 39 1 -0.000000461 -0.000000982 -0.000000687 40 1 -0.000000370 -0.000000454 -0.000000451 41 1 -0.000000063 0.000000219 -0.000000006 42 1 0.000000172 0.000001050 0.000000383 43 1 0.000000338 0.000001163 0.000000566 44 1 0.000000427 0.000000294 0.000000490 45 1 0.000000254 -0.000000050 0.000000269 46 1 -0.000000417 0.000000435 -0.000000320 47 1 -0.000000397 0.000000746 -0.000000251 48 1 -0.000000299 0.000000796 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001667 RMS 0.000000494 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 0.000000056 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 129 DE= 1.64D-11 DEPred=-2.66D-11 R=-6.15D-01 Trust test=-6.15D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00264 0.00289 0.00377 0.00435 0.00577 Eigenvalues --- 0.00845 0.00993 0.01225 0.01501 0.01654 Eigenvalues --- 0.01815 0.01910 0.02038 0.02108 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02316 0.02344 0.02455 Eigenvalues --- 0.02537 0.02574 0.02889 0.03318 0.04423 Eigenvalues --- 0.04790 0.04885 0.05196 0.05412 0.05535 Eigenvalues --- 0.05611 0.05952 0.06713 0.06886 0.07027 Eigenvalues --- 0.07277 0.08411 0.08578 0.09631 0.12643 Eigenvalues --- 0.14996 0.15339 0.15671 0.15900 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16028 0.16038 0.16249 0.17217 0.17587 Eigenvalues --- 0.19000 0.19347 0.20829 0.21495 0.22028 Eigenvalues --- 0.22281 0.22591 0.23055 0.23299 0.23412 Eigenvalues --- 0.23816 0.24126 0.24569 0.24804 0.24962 Eigenvalues --- 0.24998 0.25199 0.25733 0.25953 0.26776 Eigenvalues --- 0.27454 0.29142 0.29605 0.30372 0.30705 Eigenvalues --- 0.32933 0.33704 0.34155 0.34543 0.34686 Eigenvalues --- 0.34725 0.34929 0.35018 0.35199 0.35496 Eigenvalues --- 0.35537 0.35566 0.35597 0.35609 0.35657 Eigenvalues --- 0.35815 0.36064 0.36080 0.36373 0.36470 Eigenvalues --- 0.38634 0.40393 0.40428 0.42271 0.42707 Eigenvalues --- 0.43300 0.43627 0.45579 0.46011 0.46130 Eigenvalues --- 0.46825 0.47245 0.47458 0.47665 0.47816 Eigenvalues --- 0.48427 0.48916 0.49929 0.51053 0.52208 Eigenvalues --- 0.52436 0.53018 0.54019 0.55533 0.59863 Eigenvalues --- 0.63603 0.67250 1.30486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.11826072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64196381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89689 A21 1.91592 -0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 -0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91231 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 -0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 -0.00000 0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 -0.00000 -0.00000 2.20662 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 -0.00000 0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 -0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 -0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14236 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11359 -0.00000 0.00000 -0.00001 -0.00001 3.11358 D3 0.00692 0.00000 0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25993 0.00000 0.00000 -0.00000 -0.00000 1.25993 D6 -0.84858 -0.00000 0.00000 -0.00000 -0.00000 -0.84858 D7 -2.94678 0.00000 0.00000 -0.00000 -0.00000 -2.94678 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D11 -3.13520 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0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 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 0.000026 0.000004 NO Predicted change in Energy=-1.646489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977014 7.926754 6.671593 2 9 0 -1.995466 10.816301 2.821824 3 9 0 2.361777 9.384833 -0.060051 4 8 0 1.085297 8.420435 4.463552 5 7 0 1.126589 11.194109 5.091343 6 7 0 2.136253 10.915682 5.946906 7 7 0 2.712314 12.610430 4.572612 8 7 0 -0.491014 7.381825 6.489712 9 7 0 3.766937 4.254429 11.993175 10 6 0 3.059196 11.788195 5.596766 11 6 0 1.491629 12.203739 4.282783 12 6 0 -0.102509 10.427934 5.113350 13 6 0 -0.055455 9.191600 4.176693 14 6 0 -1.349968 8.337170 4.372016 15 6 0 -1.364804 7.114931 3.443279 16 6 0 -1.476353 7.878741 5.801885 17 6 0 -2.193035 7.230507 8.033380 18 6 0 -0.873616 7.014392 7.765432 19 6 0 2.984407 4.723168 11.280998 20 6 0 0.121736 6.432064 8.682926 21 6 0 -0.114322 6.373251 10.060592 22 6 0 0.817869 5.811677 10.914939 23 6 0 2.013769 5.303434 10.398947 24 6 0 2.264826 5.364336 9.025754 25 6 0 1.323512 5.925080 8.179366 26 6 0 0.066497 9.650690 2.727068 27 6 0 1.175790 9.299305 1.962188 28 6 0 1.278320 9.739980 0.654532 29 6 0 0.313160 10.529158 0.055918 30 6 0 -0.798744 10.887129 0.807617 31 6 0 -0.898470 10.445641 2.113518 32 1 0 4.014118 11.838653 6.100838 33 1 0 0.844463 12.606680 3.517241 34 1 0 0.922081 7.982238 5.321105 35 1 0 -2.207823 8.970848 4.138292 36 1 0 -2.743227 7.005189 8.934109 37 1 0 -1.027554 6.784322 10.475245 38 1 0 0.628403 5.772084 11.981175 39 1 0 3.192619 4.970573 8.627379 40 1 0 1.512952 5.967280 7.114078 41 1 0 1.952785 8.684017 2.394452 42 1 0 0.432510 10.852800 -0.970793 43 1 0 -1.588970 11.502885 0.395275 44 1 0 -0.928843 11.082239 4.836476 45 1 0 -0.243737 10.104465 6.143917 46 1 0 -0.480495 6.499501 3.616464 47 1 0 -2.253837 6.508285 3.627322 48 1 0 -1.373913 7.424033 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912601 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649896 4.233975 4.798171 0.000000 5 N 5.478353 3.878231 5.597859 2.844133 0.000000 6 N 5.966939 5.181420 6.203054 3.087249 1.352380 7 N 7.662311 5.333606 5.655875 4.496125 2.188510 8 N 2.551514 5.245227 7.419559 2.769258 4.370993 9 N 9.342702 12.664010 13.174816 9.013436 10.137351 10 C 7.245814 5.847605 6.185638 4.064759 2.084073 11 C 6.630821 4.027309 5.250105 3.809353 1.344015 12 C 4.116649 2.997533 5.824504 2.421399 1.448513 13 C 4.044734 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875190 2.438406 3.848748 15 C 3.698687 3.805796 5.595818 2.957751 5.055971 16 C 1.735131 4.216575 7.166718 2.940513 4.274558 17 C 1.718676 6.329082 9.533680 4.990697 5.948582 18 C 2.540310 6.336586 8.793460 4.088607 5.349916 19 C 8.188291 11.553486 12.277547 7.984608 9.145293 20 C 3.985199 7.619488 9.496119 4.762897 6.048658 21 C 4.700392 8.699377 10.845649 6.079219 7.033773 22 C 6.072946 9.922683 11.644806 6.964017 7.936004 23 C 6.758912 10.192079 11.232522 6.768063 7.978584 24 C 6.291657 9.293157 9.936078 5.616469 7.124705 25 C 4.977409 7.977651 8.996437 4.482278 6.110428 26 C 5.272020 2.370511 3.620362 2.359419 3.015913 27 C 6.427144 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671488 29 C 7.833576 3.614200 2.349418 4.946731 5.143864 30 C 6.920614 2.343969 3.605362 4.795836 4.706533 31 C 5.607244 1.357382 4.059424 3.682316 3.678112 32 H 8.031479 6.921867 6.834326 4.789876 3.126075 33 H 6.815815 3.428448 5.047728 4.298622 2.133718 34 H 4.126722 4.773929 5.744287 0.976756 3.226566 35 H 2.845945 2.276814 6.219221 3.354607 4.119405 36 H 2.454163 7.241805 10.612195 6.053626 6.876727 37 H 4.424173 8.704513 11.368495 6.578864 7.285118 38 H 6.770028 10.780655 12.690455 7.983556 8.781590 39 H 7.115369 9.736181 9.779949 5.803431 7.450129 40 H 4.918854 7.365151 7.991764 3.636777 5.617871 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865250 4.503370 2.589682 5.989543 6.111278 43 H 7.355783 2.554364 4.505760 5.762298 5.433475 44 H 4.185660 2.295045 6.138839 3.358725 2.074192 45 H 3.534356 3.822508 6.767259 2.725053 2.042799 46 H 4.195649 4.643421 5.469956 2.619017 5.176613 47 H 3.435495 4.390283 6.570779 3.937691 5.960502 48 H 4.593116 3.474835 4.882225 3.363345 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436813 6.424554 0.000000 9 N 9.142691 11.224962 7.628818 0.000000 10 C 1.317460 1.358414 5.728651 9.908208 0.000000 11 C 2.200894 1.318890 5.661472 11.305694 2.087221 12 C 2.438190 3.602627 3.365128 10.020817 3.475684 13 C 3.302982 4.416525 2.969016 10.004186 4.296506 14 C 4.613321 5.899417 2.476918 10.046570 5.731519 15 C 5.742060 6.935330 3.180487 10.373908 6.785918 16 C 4.721755 6.437774 1.300356 8.885933 5.991420 17 C 6.056123 8.061200 2.302755 7.749728 7.368551 18 C 5.252277 7.373510 1.381613 6.857546 6.554336 19 C 8.217003 10.357866 6.488715 1.157267 9.068114 20 C 5.625559 7.859898 2.467326 5.383989 6.844063 21 C 6.528490 8.775546 3.729651 4.825812 7.701856 22 C 7.243643 9.488788 4.874544 3.504942 8.308146 23 C 7.164705 9.371571 5.086823 2.591442 8.136707 24 C 6.349274 8.516843 4.253989 3.506255 7.324954 25 C 5.527254 7.722135 2.875681 4.827685 6.637661 26 C 4.031309 4.377950 4.429002 11.343440 4.664798 27 C 4.406034 4.487624 5.191670 11.523260 4.790819 28 C 5.488856 5.064303 6.537642 12.839366 5.638473 29 C 6.178739 5.521609 7.207365 13.921168 6.310855 30 C 5.918387 5.428856 6.683417 13.782412 6.215430 31 C 4.911756 4.875574 5.357617 12.558056 5.440459 32 H 2.098082 2.150770 6.349075 9.607351 1.080977 33 H 3.229779 2.145388 6.157775 12.253262 3.146329 34 H 3.235882 5.018500 1.929501 8.155139 4.373621 35 H 5.091607 6.135385 3.316867 10.938079 6.148665 36 H 6.929983 8.955686 3.345055 7.701091 8.226975 37 H 6.898091 9.097869 4.065631 5.629532 8.095667 38 H 8.071097 10.295264 5.830996 3.486233 9.102913 39 H 6.606448 8.662520 4.894171 3.488738 7.462063 40 H 5.122253 7.213111 2.531137 5.640913 6.210971 41 H 4.199276 4.553898 4.943583 10.726038 4.595093 42 H 7.124692 6.246287 8.280078 14.923852 7.134933 43 H 6.711386 6.097364 7.438468 14.687993 6.981573 44 H 3.264293 3.957653 4.076511 10.949324 4.120785 45 H 2.522149 4.181758 2.755628 9.193598 3.747491 46 H 5.637462 6.960726 3.005688 9.656620 6.664930 47 H 6.639164 7.924166 3.473312 10.550692 7.744965 48 H 6.092314 6.951995 4.187292 11.338677 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387876 1.551793 0.000000 14 C 4.799270 2.545000 1.563319 0.000000 15 C 5.895756 3.918994 2.562195 1.535135 0.000000 16 C 5.460970 2.976561 2.526619 1.506870 2.481707 17 C 7.237179 4.808369 4.825886 3.916766 4.665657 18 C 6.682256 4.390947 4.276526 3.673136 4.351136 19 C 10.351924 8.950602 8.926298 8.920866 9.277177 20 C 7.385804 5.362754 5.287019 4.937539 5.489081 21 C 8.364015 6.396545 6.524325 6.143590 6.775147 22 C 9.235687 7.470968 7.588843 7.340809 7.892290 23 C 9.235491 7.660070 7.623383 7.539375 7.942141 24 C 8.358890 6.822844 6.598867 6.600133 6.884971 25 C 7.391426 5.631135 5.347251 5.240381 5.574344 26 C 3.311995 2.515356 1.525467 2.537235 2.998609 27 C 3.731040 3.582971 2.536059 3.621108 3.663296 28 C 4.390878 4.718159 3.805955 4.763975 4.653396 29 C 4.696744 5.075495 4.348072 5.118545 5.093792 30 C 4.365324 4.385766 3.844212 4.417134 4.636444 31 C 3.675486 3.103685 2.557339 3.122549 3.616539 32 H 3.130745 4.462273 5.222130 6.634955 7.636031 33 H 1.080389 2.862037 3.592701 4.875949 5.919935 34 H 4.384469 2.659770 1.930754 2.487760 3.083552 35 H 4.915120 2.739742 2.164000 1.091829 2.153636 36 H 8.160499 5.769468 5.885365 4.952579 5.662270 37 H 8.605983 6.548399 6.812614 6.305925 7.047807 38 H 10.068593 8.329356 8.548139 8.270001 8.869711 39 H 8.607413 7.279358 6.940868 7.076523 7.227950 40 H 6.849095 5.148792 4.635124 4.618614 4.803473 41 H 4.020809 3.828563 2.732591 3.865131 3.816866 42 H 5.526918 6.122381 5.430866 6.168567 6.056899 43 H 5.009392 5.062146 4.689651 5.088549 5.347402 44 H 2.724523 1.089772 2.184637 2.815754 4.227362 45 H 3.298828 1.089333 2.176865 2.736186 4.181812 46 H 6.072198 4.220915 2.782429 2.168840 1.091215 47 H 6.848090 4.711702 3.512104 2.171720 1.091911 48 H 5.883362 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473644 4.226723 0.000000 21 C 4.717861 3.027461 2.501069 3.716758 1.398980 22 C 5.973235 4.402499 3.771875 2.452088 2.418959 23 C 6.320296 5.196798 4.266119 1.434176 2.792548 24 C 5.541840 4.933550 3.763099 2.452553 2.418762 25 C 4.160343 3.753871 2.487029 3.717968 1.398167 26 C 3.869715 6.254576 5.763592 10.293901 6.770144 27 C 4.878026 7.244880 6.564948 10.538137 7.382440 28 C 6.127616 8.532008 7.913568 11.874380 8.759857 29 C 6.575957 8.988994 8.555620 12.916946 9.552387 30 C 5.869605 8.217456 7.963347 12.727857 9.094800 31 C 4.530671 6.859866 6.611976 11.483297 7.765742 32 H 6.776102 7.968593 7.066421 8.861404 7.144860 33 H 5.741010 7.650173 7.229980 11.269652 8.082854 34 H 2.448335 4.198271 3.183707 7.098947 3.787536 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597067 2.932504 37 H 4.820733 2.742285 2.723915 4.581859 2.158092 38 H 6.859418 5.066812 4.644553 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401377 40 H 3.783052 4.021840 2.686338 4.590884 2.147741 41 H 4.900822 7.148288 6.294729 9.783827 6.925961 42 H 7.639237 10.054334 9.631249 13.935241 10.622324 43 H 6.509879 8.772614 8.658956 13.615407 9.865338 44 H 3.390307 5.162772 5.012905 9.863223 6.125604 45 H 2.567134 3.953412 3.546069 8.109800 4.479583 46 H 2.769494 4.793361 4.199237 8.596859 5.102574 47 H 2.685397 4.465272 4.391482 9.444819 5.586438 48 H 3.436861 5.699097 5.407455 10.257632 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034605 9.074350 9.030406 7.929623 6.722188 27 C 8.706913 9.614750 9.372732 8.158673 7.075346 28 C 10.087035 10.996342 10.732076 9.497200 8.436743 29 C 10.841947 11.850220 11.712323 10.532917 9.391952 30 C 10.317997 11.425043 11.449082 10.364578 9.136114 31 C 8.964108 10.093783 10.177022 9.143583 7.884617 32 H 7.911655 8.349612 8.073675 7.316552 6.821289 33 H 9.087923 10.044836 10.102602 9.209381 8.161414 34 H 5.111331 6.001098 5.843993 4.730835 3.544390 35 H 6.797344 8.065862 8.394496 7.543130 6.170682 36 H 2.929069 4.246124 5.260298 5.270806 4.274884 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269357 9.062951 8.689304 7.422386 6.439949 42 H 11.918759 12.916348 12.750170 11.550392 10.430806 43 H 11.041108 12.200248 12.307980 11.270257 10.009322 44 H 7.080212 8.232712 8.543690 7.774573 6.545556 45 H 5.411011 6.505205 6.800846 6.088242 4.905770 46 H 6.455757 7.444903 7.324889 6.171370 4.940088 47 H 6.781056 7.939144 8.094383 7.132321 5.818819 48 H 7.837396 8.942186 8.944722 7.837481 6.554487 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635000 5.624306 6.446027 7.207838 7.217148 33 H 3.157132 3.669700 4.074469 4.071749 3.605419 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036354 4.988120 5.044746 4.092802 36 H 7.308939 8.320417 9.602255 10.029064 9.213595 37 H 8.333502 9.146147 10.511867 11.152743 10.504685 38 H 10.049767 10.635836 12.019127 12.842931 12.371290 39 H 8.154127 8.199407 9.485677 10.614099 10.587033 40 H 5.908096 6.144757 7.484254 8.489279 8.325882 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983701 4.915474 4.970132 4.035679 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649495 4.729395 5.435578 5.219404 47 H 4.008630 4.724913 5.635376 5.959179 5.407615 48 H 2.672429 3.194761 3.928533 4.238825 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478637 0.000000 33 H 3.111004 4.160716 0.000000 34 H 4.435242 5.004060 4.964415 0.000000 35 H 2.826505 7.126601 4.787633 3.488939 0.000000 36 H 7.858772 8.777899 8.578501 5.238597 5.210598 37 H 9.129096 8.372583 9.263807 5.639258 6.806681 38 H 11.024705 9.101905 10.881018 7.023358 8.932361 39 H 9.441597 7.364019 9.483537 5.015667 8.082009 40 H 7.132761 6.461850 7.580617 2.761148 5.632131 41 H 3.363317 5.285652 4.228040 3.181217 4.520389 42 H 3.383823 7.987977 4.836139 6.933093 6.051103 43 H 2.132349 8.003798 4.109334 6.554703 4.561180 44 H 2.796549 5.157872 2.684943 3.642910 2.565390 45 H 4.097462 4.597673 3.787439 2.557342 3.027417 46 H 4.243297 7.408117 6.250040 2.659234 3.059987 47 H 4.430733 8.591761 6.841199 3.889459 2.515437 48 H 3.071872 7.889222 5.747736 3.759638 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316768 0.000000 38 H 4.708826 2.456551 0.000000 39 H 6.282357 4.951177 4.297159 0.000000 40 H 4.743925 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819891 10.106364 7.360450 5.463422 42 H 11.090378 12.235034 13.914219 11.590672 9.507933 43 H 9.719735 11.143868 13.114567 11.545658 9.241599 44 H 6.058458 7.090666 9.037116 8.289140 6.108408 45 H 4.861906 5.513448 7.321456 6.658300 4.598202 46 H 5.801122 6.886455 8.469189 6.398332 4.060837 47 H 5.352421 6.962328 8.867703 7.551755 5.161284 48 H 6.692321 8.111155 9.929697 8.105127 5.719183 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969112 4.509654 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490885 6.389657 6.052985 4.763500 4.409063 47 H 4.893817 6.872694 5.986167 4.913117 4.827656 48 H 3.557315 5.134212 4.548548 4.419581 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752518147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000003 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1020. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1156. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 0.000000409 0.000000058 2 9 0.000000267 0.000000844 0.000000480 3 9 0.000000003 0.000000580 0.000000052 4 8 -0.000000096 0.000000025 -0.000000060 5 7 0.000000315 -0.000000146 0.000000286 6 7 0.000000561 -0.000000421 0.000000623 7 7 0.000000421 -0.000000144 0.000000765 8 7 -0.000000246 -0.000000104 -0.000000317 9 7 -0.000000353 -0.000001763 -0.000000710 10 6 0.000000611 -0.000000556 0.000000151 11 6 0.000000677 0.000000157 0.000000555 12 6 0.000000245 0.000000019 0.000000214 13 6 -0.000000022 0.000000178 0.000000145 14 6 0.000000035 0.000000537 0.000000037 15 6 -0.000000351 0.000000629 -0.000000186 16 6 -0.000000020 0.000000213 -0.000000188 17 6 -0.000000004 -0.000000001 -0.000000167 18 6 -0.000000256 -0.000000242 0.000000199 19 6 -0.000000824 -0.000001157 -0.000001061 20 6 -0.000000221 -0.000000457 -0.000000525 21 6 -0.000000117 -0.000000698 -0.000000336 22 6 -0.000000061 -0.000001032 -0.000000522 23 6 -0.000000240 -0.000001183 -0.000000495 24 6 -0.000000489 -0.000000966 -0.000000377 25 6 -0.000000378 -0.000000625 -0.000000383 26 6 0.000000105 0.000000498 0.000000185 27 6 0.000000026 0.000000441 0.000000112 28 6 -0.000000060 0.000000692 0.000000184 29 6 0.000000210 0.000000891 0.000000321 30 6 0.000000223 0.000000952 0.000000449 31 6 0.000000249 0.000000732 0.000000304 32 1 0.000000565 -0.000000741 0.000000439 33 1 0.000000631 0.000000234 0.000000736 34 1 -0.000000099 -0.000000049 -0.000000123 35 1 0.000000076 0.000000659 0.000000170 36 1 -0.000000161 -0.000000027 -0.000000130 37 1 -0.000000119 -0.000000542 -0.000000214 38 1 -0.000000215 -0.000001059 -0.000000513 39 1 -0.000000556 -0.000001047 -0.000000703 40 1 -0.000000376 -0.000000531 -0.000000492 41 1 -0.000000088 0.000000261 -0.000000029 42 1 0.000000169 0.000001055 0.000000387 43 1 0.000000305 0.000001151 0.000000566 44 1 0.000000402 0.000000326 0.000000466 45 1 0.000000302 0.000000024 0.000000307 46 1 -0.000000370 0.000000451 -0.000000293 47 1 -0.000000387 0.000000737 -0.000000242 48 1 -0.000000281 0.000000791 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001763 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000124 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 36 130 DE= 9.09D-13 DEPred=-1.65D-11 R=-5.52D-02 Trust test=-5.52D-02 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00204 0.00282 0.00334 0.00408 0.00609 Eigenvalues --- 0.00847 0.00988 0.01251 0.01502 0.01654 Eigenvalues --- 0.01815 0.01910 0.02036 0.02108 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02241 0.02261 0.02264 0.02272 Eigenvalues --- 0.02288 0.02298 0.02314 0.02343 0.02454 Eigenvalues --- 0.02534 0.02584 0.02896 0.03318 0.04410 Eigenvalues --- 0.04763 0.04928 0.05202 0.05441 0.05531 Eigenvalues --- 0.05611 0.05938 0.06719 0.06879 0.07073 Eigenvalues --- 0.07330 0.08411 0.08582 0.09628 0.12699 Eigenvalues --- 0.14993 0.15459 0.15670 0.15903 0.15944 Eigenvalues --- 0.15977 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16028 0.16051 0.16249 0.17216 0.17630 Eigenvalues --- 0.18999 0.19383 0.20753 0.21540 0.22030 Eigenvalues --- 0.22415 0.22536 0.23049 0.23300 0.23570 Eigenvalues --- 0.23814 0.24129 0.24568 0.24811 0.24961 Eigenvalues --- 0.24998 0.25198 0.25731 0.25949 0.26825 Eigenvalues --- 0.27667 0.29144 0.29611 0.30385 0.30804 Eigenvalues --- 0.32948 0.33705 0.34154 0.34555 0.34686 Eigenvalues --- 0.34726 0.34947 0.35032 0.35250 0.35496 Eigenvalues --- 0.35539 0.35565 0.35597 0.35610 0.35669 Eigenvalues --- 0.35819 0.36071 0.36081 0.36374 0.36481 Eigenvalues --- 0.38821 0.40368 0.40584 0.42245 0.42761 Eigenvalues --- 0.43364 0.43688 0.45733 0.46088 0.46179 Eigenvalues --- 0.46841 0.47241 0.47504 0.47653 0.47861 Eigenvalues --- 0.48447 0.48959 0.50046 0.51178 0.52181 Eigenvalues --- 0.52439 0.53028 0.54065 0.55540 0.59913 Eigenvalues --- 0.63735 0.67249 1.30756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.57529955D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24405 0.75595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 -0.00000 0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 0.00000 2.04164 R18 2.93246 0.00000 -0.00000 0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 0.00000 -0.00000 2.95424 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 -0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 0.00000 -0.00000 2.63178 R45 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.210085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977006 7.926773 6.671599 2 9 0 -1.995467 10.816292 2.821819 3 9 0 2.361789 9.384841 -0.060045 4 8 0 1.085301 8.420437 4.463554 5 7 0 1.126579 11.194116 5.091341 6 7 0 2.136250 10.915690 5.946897 7 7 0 2.712289 12.610456 4.572614 8 7 0 -0.491013 7.381818 6.489710 9 7 0 3.766929 4.254402 11.993169 10 6 0 3.059184 11.788214 5.596759 11 6 0 1.491606 12.203756 4.282789 12 6 0 -0.102513 10.427933 5.113350 13 6 0 -0.055453 9.191599 4.176693 14 6 0 -1.349963 8.337165 4.372014 15 6 0 -1.364793 7.114924 3.443281 16 6 0 -1.476350 7.878740 5.801885 17 6 0 -2.193028 7.230526 8.033387 18 6 0 -0.873613 7.014396 7.765435 19 6 0 2.984401 4.723147 11.280993 20 6 0 0.121737 6.432063 8.682927 21 6 0 -0.114309 6.373273 10.060595 22 6 0 0.817880 5.811693 10.914942 23 6 0 2.013765 5.303420 10.398944 24 6 0 2.264809 5.364298 9.025748 25 6 0 1.323498 5.925048 8.179362 26 6 0 0.066501 9.650688 2.727067 27 6 0 1.175797 9.299308 1.962190 28 6 0 1.278328 9.739984 0.654535 29 6 0 0.313166 10.529157 0.055918 30 6 0 -0.798741 10.887123 0.807614 31 6 0 -0.898469 10.445635 2.113515 32 1 0 4.014109 11.838675 6.100827 33 1 0 0.844432 12.606699 3.517253 34 1 0 0.922084 7.982237 5.321105 35 1 0 -2.207820 8.970839 4.138287 36 1 0 -2.743219 7.005219 8.934119 37 1 0 -1.027529 6.784369 10.475251 38 1 0 0.628424 5.772120 11.981179 39 1 0 3.192591 4.970511 8.627369 40 1 0 1.512929 5.967230 7.114071 41 1 0 1.952794 8.684024 2.394457 42 1 0 0.432517 10.852800 -0.970792 43 1 0 -1.588969 11.502876 0.395271 44 1 0 -0.928852 11.082233 4.836476 45 1 0 -0.243739 10.104463 6.143917 46 1 0 -0.480482 6.499497 3.616470 47 1 0 -2.253824 6.508275 3.627322 48 1 0 -1.373900 7.424023 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912590 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478335 3.878228 5.597857 2.844137 0.000000 6 N 5.966926 5.181417 6.203041 3.087246 1.352380 7 N 7.662291 5.333599 5.655879 4.496137 2.188510 8 N 2.551514 5.245229 7.419560 2.769260 4.371001 9 N 9.342702 12.664015 13.174817 9.013439 10.137371 10 C 7.245799 5.847600 6.185628 4.064762 2.084073 11 C 6.630799 4.027303 5.250115 3.809365 1.344015 12 C 4.116631 2.997534 5.824503 2.421399 1.448513 13 C 4.044727 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994303 5.875192 2.438406 3.848748 15 C 3.698698 3.805797 5.595823 2.957749 5.055971 16 C 1.735131 4.216573 7.166719 2.940513 4.274556 17 C 1.718676 6.329075 9.533681 4.990695 5.948569 18 C 2.540310 6.336585 8.793461 4.088607 5.349916 19 C 8.188291 11.553490 12.277548 7.984611 9.145312 20 C 3.985199 7.619488 9.496119 4.762898 6.048664 21 C 4.700393 8.699371 10.845643 6.079212 7.033762 22 C 6.072947 9.922679 11.644800 6.964012 7.935999 23 C 6.758912 10.192082 11.232523 6.768065 7.978599 24 C 6.291656 9.293166 9.936086 5.616480 7.124739 25 C 4.977408 7.977660 8.996446 4.482291 6.110460 26 C 5.272016 2.370511 3.620362 2.359419 3.015912 27 C 6.427142 3.618994 2.345918 2.652814 3.658456 28 C 7.589510 4.071031 1.345600 4.035726 4.671485 29 C 7.833573 3.614200 2.349418 4.946731 5.143860 30 C 6.920609 2.343969 3.605362 4.795836 4.706529 31 C 5.607238 1.357382 4.059424 3.682316 3.678110 32 H 8.031466 6.921861 6.834310 4.789878 3.126075 33 H 6.815790 3.428442 5.047752 4.298638 2.133718 34 H 4.126719 4.773929 5.744287 0.976756 3.226573 35 H 2.845943 2.276813 6.219221 3.354606 4.119404 36 H 2.454163 7.241797 10.612195 6.053623 6.876709 37 H 4.424175 8.704501 11.368483 6.578850 7.285090 38 H 6.770029 10.780647 12.690445 7.983546 8.781575 39 H 7.115367 9.736196 9.779964 5.803449 7.450178 40 H 4.918852 7.365166 7.991782 3.636802 5.617921 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865248 4.503370 2.589682 5.989543 6.111275 43 H 7.355777 2.554364 4.505760 5.762298 5.433472 44 H 4.185635 2.295046 6.138841 3.358725 2.074191 45 H 3.534336 3.822511 6.767257 2.725052 2.042799 46 H 4.195660 4.643422 5.469962 2.619015 5.176614 47 H 3.435513 4.390285 6.570783 3.937690 5.960502 48 H 4.593126 3.474838 4.882229 3.363343 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436824 6.424567 0.000000 9 N 9.142718 11.224996 7.628818 0.000000 10 C 1.317460 1.358414 5.728664 9.908244 0.000000 11 C 2.200894 1.318890 5.661481 11.305720 2.087221 12 C 2.438190 3.602627 3.365132 10.020827 3.475684 13 C 3.302980 4.416530 2.969018 10.004190 4.296506 14 C 4.613321 5.899420 2.476918 10.046569 5.731520 15 C 5.742057 6.935335 3.180481 10.373898 6.785918 16 C 4.721755 6.437775 1.300356 8.885933 5.991422 17 C 6.056115 8.061187 2.302756 7.749728 7.368542 18 C 5.252280 7.373512 1.381613 6.857546 6.554341 19 C 8.217027 10.357897 6.488715 1.157267 9.068147 20 C 5.625570 7.859909 2.467325 5.383989 6.844077 21 C 6.528483 8.775537 3.729650 4.825812 7.701849 22 C 7.243642 9.488787 4.874542 3.504942 8.308148 23 C 7.164727 9.371597 5.086822 2.591442 8.136735 24 C 6.349316 8.516892 4.253990 3.506254 7.325005 25 C 5.527293 7.722179 2.875682 4.827685 6.637707 26 C 4.031302 4.377952 4.429004 11.343444 4.664794 27 C 4.406024 4.487630 5.191672 11.523262 4.790813 28 C 5.488844 5.064306 6.537643 12.839368 5.638463 29 C 6.178728 5.521607 7.207366 13.921171 6.310844 30 C 5.918379 5.428852 6.683418 13.782415 6.215421 31 C 4.911750 4.875571 5.357619 12.558060 5.440452 32 H 2.098082 2.150770 6.349088 9.607393 1.080977 33 H 3.229779 2.145388 6.157783 12.253285 3.146329 34 H 3.235886 5.018514 1.929503 8.155142 4.373631 35 H 5.091607 6.135383 3.316867 10.938080 6.148664 36 H 6.929971 8.955667 3.345055 7.701091 8.226962 37 H 6.898066 9.097838 4.065628 5.629532 8.095640 38 H 8.071085 10.295250 5.830994 3.486233 9.102901 39 H 6.606507 8.662591 4.894172 3.488738 7.462136 40 H 5.122312 7.213177 2.531139 5.640913 6.211039 41 H 4.199265 4.553908 4.943585 10.726039 4.595089 42 H 7.124681 6.246284 8.280080 14.923855 7.134921 43 H 6.711378 6.097357 7.438469 14.687997 6.981563 44 H 3.264295 3.957651 4.076512 10.949332 4.120785 45 H 2.522153 4.181757 2.755633 9.193607 3.747492 46 H 5.637459 6.960734 3.005680 9.656606 6.664932 47 H 6.639163 7.924170 3.473305 10.550678 7.744966 48 H 6.092310 6.952000 4.187287 11.338666 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387882 1.551793 0.000000 14 C 4.799272 2.544999 1.563319 0.000000 15 C 5.895762 3.918993 2.562195 1.535135 0.000000 16 C 5.460969 2.976557 2.526617 1.506870 2.481707 17 C 7.237164 4.808355 4.825881 3.916767 4.665663 18 C 6.682256 4.390943 4.276525 3.673136 4.351135 19 C 10.351948 8.950611 8.926301 8.920865 9.277167 20 C 7.385811 5.362755 5.287020 4.937538 5.489076 21 C 8.364003 6.396534 6.524319 6.143588 6.775147 22 C 9.235682 7.470961 7.588838 7.340807 7.892287 23 C 9.235511 7.660077 7.623386 7.539374 7.942132 24 C 8.358930 6.822864 6.598878 6.600133 6.884958 25 C 7.391462 5.631155 5.347262 5.240381 5.574332 26 C 3.312001 2.515356 1.525467 2.537235 2.998610 27 C 3.731050 3.582970 2.536059 3.621109 3.663299 28 C 4.390887 4.718159 3.805955 4.763976 4.653400 29 C 4.696748 5.075495 4.348072 5.118546 5.093796 30 C 4.365323 4.385766 3.844213 4.417135 4.636447 31 C 3.675486 3.103686 2.557340 3.122549 3.616542 32 H 3.130745 4.462273 5.222129 6.634955 7.636031 33 H 1.080389 2.862036 3.592710 4.875952 5.919944 34 H 4.384482 2.659772 1.930754 2.487759 3.083547 35 H 4.915118 2.739742 2.164000 1.091829 2.153636 36 H 8.160478 5.769452 5.885359 4.952579 5.662279 37 H 8.605951 6.548374 6.812601 6.305921 7.047810 38 H 10.068577 8.329342 8.548130 8.269998 8.869710 39 H 8.607471 7.279388 6.940885 7.076524 7.227934 40 H 6.849151 5.148826 4.635145 4.618616 4.803456 41 H 4.020822 3.828562 2.732591 3.865132 3.816869 42 H 5.526922 6.122381 5.430866 6.168568 6.056903 43 H 5.009389 5.062146 4.689651 5.088550 5.347405 44 H 2.724519 1.089772 2.184636 2.815752 4.227361 45 H 3.298826 1.089333 2.176865 2.736186 4.181811 46 H 6.072206 4.220914 2.782429 2.168840 1.091215 47 H 6.848094 4.711702 3.512104 2.171720 1.091911 48 H 5.883368 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501068 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869714 6.254573 5.763592 10.293903 6.770145 27 C 4.878027 7.244879 6.564948 10.538139 7.382441 28 C 6.127617 8.532007 7.913569 11.874382 8.759858 29 C 6.575957 8.988993 8.555620 12.916949 9.552387 30 C 5.869605 8.217453 7.963346 12.727860 9.094800 31 C 4.530670 6.859861 6.611975 11.483301 7.765742 32 H 6.776104 7.968587 7.066428 8.861443 7.144876 33 H 5.741008 7.650155 7.229977 11.269672 8.082859 34 H 2.448335 4.198269 3.183706 7.098950 3.787537 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489826 1.079255 2.204844 6.597067 2.932504 37 H 4.820731 2.742289 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644552 2.672308 3.401577 39 H 6.183863 5.870722 4.631890 2.673248 3.401376 40 H 3.783053 4.021837 2.686338 4.590884 2.147741 41 H 4.900824 7.148289 6.294731 9.783828 6.925962 42 H 7.639238 10.054332 9.631250 13.935243 10.622325 43 H 6.509878 8.772610 8.658955 13.615410 9.865338 44 H 3.390300 5.162754 5.012898 9.863230 6.125602 45 H 2.567131 3.953396 3.546064 8.109809 4.479583 46 H 2.769494 4.793368 4.199236 8.596846 5.102568 47 H 2.685398 4.465283 4.391482 9.444806 5.586433 48 H 3.436861 5.699103 5.407454 10.257622 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034598 9.074345 9.030408 7.929633 6.722198 27 C 8.706906 9.614745 9.372733 8.158683 7.075356 28 C 10.087029 10.996337 10.732077 9.497209 8.436752 29 C 10.841941 11.850215 11.712325 10.532926 9.391961 30 C 10.317991 11.425039 11.449085 10.364587 9.136123 31 C 8.964102 10.093779 10.177024 9.143593 7.884627 32 H 7.911651 8.349616 8.073708 7.316610 6.821340 33 H 9.087910 10.044829 10.102618 9.209417 8.161447 34 H 5.111325 6.001093 5.843995 4.730845 3.544402 35 H 6.797343 8.065861 8.394497 7.543132 6.170684 36 H 2.929073 4.246126 5.260298 5.270803 4.274882 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269351 9.062945 8.689305 7.422396 6.439960 42 H 11.918753 12.916343 12.750171 11.550401 10.430815 43 H 11.041102 12.200244 12.307983 11.270266 10.009330 44 H 7.080198 8.232703 8.543695 7.774590 6.545572 45 H 5.410998 6.505196 6.800853 6.088262 4.905789 46 H 6.455755 7.444898 7.324878 6.171353 4.940073 47 H 6.781058 7.939143 8.094372 7.132302 5.818801 48 H 7.837394 8.942182 8.944714 7.837469 6.554476 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634993 5.624296 6.446013 7.207825 7.217137 33 H 3.157146 3.669722 4.074490 4.071764 3.605427 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761570 4.036353 4.988119 5.044745 4.092802 36 H 7.308934 8.320416 9.602254 10.029062 9.213591 37 H 8.333489 9.146134 10.511855 11.152731 10.504673 38 H 10.049758 10.635827 12.019117 12.842922 12.371282 39 H 8.154143 8.199423 9.485692 10.614113 10.587048 40 H 5.908115 6.144776 7.484271 8.489295 8.325897 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736723 3.983702 4.915476 4.970135 4.035681 45 H 3.460783 4.488896 5.708138 6.128151 5.421873 46 H 3.319674 3.649499 4.729400 5.435583 5.219408 47 H 4.008632 4.724916 5.635380 5.959183 5.407618 48 H 2.672431 3.194764 3.928537 4.238830 3.853481 31 32 33 34 35 31 C 0.000000 32 H 6.478629 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004068 4.964429 0.000000 35 H 2.826504 7.126601 4.787630 3.488938 0.000000 36 H 7.858766 8.777888 8.578476 5.238595 5.210597 37 H 9.129083 8.372557 9.263774 5.639246 6.806678 38 H 11.024697 9.101895 10.881000 7.023350 8.932360 39 H 9.441612 7.364101 9.483591 5.015683 8.082012 40 H 7.132777 6.461922 7.580668 2.761173 5.632134 41 H 3.363317 5.285643 4.228063 3.181217 4.520389 42 H 3.383823 7.987962 4.836154 6.933093 6.051102 43 H 2.132349 8.003787 4.109336 6.554703 4.561179 44 H 2.796551 5.157872 2.684936 3.642911 2.565387 45 H 4.097464 4.597675 3.787435 2.557342 3.027420 46 H 4.243300 7.408117 6.250053 2.659228 3.059987 47 H 4.430734 8.591762 6.841205 3.889454 2.515437 48 H 3.071875 7.889219 5.747747 3.759633 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708831 2.456552 0.000000 39 H 6.282354 4.951177 4.297158 0.000000 40 H 4.743921 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819878 10.106354 7.360466 5.463443 42 H 11.090376 12.235023 13.914210 11.590687 9.507949 43 H 9.719729 11.143856 13.114559 11.545672 9.241614 44 H 6.058436 7.090639 9.037100 8.289167 6.108435 45 H 4.861887 5.513421 7.321441 6.658329 4.598236 46 H 5.801131 6.886457 8.469186 6.398310 4.060814 47 H 5.352434 6.962339 8.867706 7.551729 5.161257 48 H 6.692329 8.111157 9.929695 8.105111 5.719168 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969115 4.509656 0.000000 45 H 4.571745 7.185848 6.067301 1.770541 0.000000 46 H 3.490889 6.389662 6.052988 4.763498 4.409060 47 H 4.893820 6.872698 5.986170 4.913115 4.827656 48 H 3.557317 5.134217 4.548552 4.419581 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750634070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000002 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2834 2410. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000111 0.000000336 0.000000025 2 9 0.000000303 0.000000829 0.000000456 3 9 -0.000000036 0.000000572 0.000000059 4 8 -0.000000042 0.000000022 -0.000000039 5 7 0.000000443 -0.000000223 0.000000510 6 7 0.000000266 -0.000000205 0.000000310 7 7 0.000000824 -0.000000201 0.000000641 8 7 -0.000000241 0.000000035 -0.000000209 9 7 -0.000000504 -0.000001634 -0.000000849 10 6 0.000000552 -0.000000541 0.000000364 11 6 0.000000483 -0.000000103 0.000000645 12 6 0.000000395 0.000000180 0.000000328 13 6 0.000000015 0.000000294 0.000000127 14 6 -0.000000057 0.000000474 0.000000027 15 6 -0.000000318 0.000000625 -0.000000170 16 6 0.000000080 0.000000173 0.000000049 17 6 -0.000000187 -0.000000025 -0.000000119 18 6 -0.000000135 -0.000000141 -0.000000325 19 6 -0.000000431 -0.000001422 -0.000000712 20 6 -0.000000244 -0.000000507 -0.000000302 21 6 -0.000000212 -0.000000721 -0.000000308 22 6 -0.000000261 -0.000001008 -0.000000494 23 6 -0.000000349 -0.000001102 -0.000000579 24 6 -0.000000401 -0.000000890 -0.000000565 25 6 -0.000000286 -0.000000613 -0.000000492 26 6 0.000000085 0.000000508 0.000000172 27 6 0.000000010 0.000000432 0.000000111 28 6 0.000000032 0.000000641 0.000000185 29 6 0.000000145 0.000000910 0.000000316 30 6 0.000000233 0.000000961 0.000000454 31 6 0.000000210 0.000000761 0.000000363 32 1 0.000000576 -0.000000709 0.000000424 33 1 0.000000588 0.000000268 0.000000598 34 1 -0.000000102 -0.000000077 -0.000000106 35 1 0.000000031 0.000000657 0.000000158 36 1 -0.000000144 -0.000000073 -0.000000140 37 1 -0.000000124 -0.000000625 -0.000000245 38 1 -0.000000244 -0.000001145 -0.000000469 39 1 -0.000000479 -0.000000981 -0.000000690 40 1 -0.000000365 -0.000000455 -0.000000462 41 1 -0.000000082 0.000000242 -0.000000032 42 1 0.000000167 0.000001053 0.000000380 43 1 0.000000320 0.000001164 0.000000563 44 1 0.000000394 0.000000309 0.000000460 45 1 0.000000281 -0.000000011 0.000000262 46 1 -0.000000397 0.000000444 -0.000000306 47 1 -0.000000396 0.000000733 -0.000000247 48 1 -0.000000287 0.000000790 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001634 RMS 0.000000491 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 0.000000043 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 36 131 DE= -4.18D-11 DEPred=-5.21D-11 R= 8.03D-01 Trust test= 8.03D-01 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00271 0.00294 0.00382 0.00457 0.00617 Eigenvalues --- 0.00846 0.00994 0.01228 0.01512 0.01654 Eigenvalues --- 0.01815 0.01910 0.02038 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02318 0.02345 0.02455 Eigenvalues --- 0.02537 0.02579 0.02885 0.03318 0.04425 Eigenvalues --- 0.04791 0.04904 0.05197 0.05421 0.05535 Eigenvalues --- 0.05611 0.05957 0.06710 0.06835 0.07032 Eigenvalues --- 0.07293 0.08410 0.08580 0.09630 0.12647 Eigenvalues --- 0.14996 0.15371 0.15668 0.15901 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16028 0.16041 0.16249 0.17220 0.17607 Eigenvalues --- 0.18996 0.19358 0.20881 0.21514 0.22029 Eigenvalues --- 0.22307 0.22588 0.23056 0.23308 0.23442 Eigenvalues --- 0.23812 0.24125 0.24570 0.24806 0.24963 Eigenvalues --- 0.24998 0.25199 0.25733 0.25955 0.26794 Eigenvalues --- 0.27491 0.29143 0.29606 0.30377 0.30740 Eigenvalues --- 0.32935 0.33704 0.34156 0.34545 0.34686 Eigenvalues --- 0.34725 0.34931 0.35018 0.35207 0.35496 Eigenvalues --- 0.35537 0.35565 0.35597 0.35609 0.35658 Eigenvalues --- 0.35815 0.36067 0.36080 0.36373 0.36471 Eigenvalues --- 0.38707 0.40390 0.40476 0.42253 0.42721 Eigenvalues --- 0.43315 0.43639 0.45626 0.46016 0.46131 Eigenvalues --- 0.46827 0.47242 0.47470 0.47663 0.47823 Eigenvalues --- 0.48429 0.48922 0.49935 0.51063 0.52230 Eigenvalues --- 0.52443 0.53019 0.54020 0.55529 0.59872 Eigenvalues --- 0.63589 0.67251 1.30539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.06893052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.71351767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 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0.00083 -0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.290393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977016 7.926748 6.671591 2 9 0 -1.995465 10.816304 2.821825 3 9 0 2.361775 9.384831 -0.060052 4 8 0 1.085295 8.420432 4.463550 5 7 0 1.126591 11.194104 5.091345 6 7 0 2.136254 10.915674 5.946908 7 7 0 2.712320 12.610423 4.572615 8 7 0 -0.491015 7.381826 6.489712 9 7 0 3.766941 4.254440 11.993177 10 6 0 3.059200 11.788186 5.596768 11 6 0 1.491634 12.203735 4.282787 12 6 0 -0.102509 10.427933 5.113350 13 6 0 -0.055456 9.191599 4.176692 14 6 0 -1.349970 8.337171 4.372015 15 6 0 -1.364810 7.114934 3.443277 16 6 0 -1.476355 7.878740 5.801884 17 6 0 -2.193036 7.230501 8.033378 18 6 0 -0.873617 7.014391 7.765431 19 6 0 2.984410 4.723177 11.280999 20 6 0 0.121736 6.432065 8.682925 21 6 0 -0.114326 6.373246 10.060590 22 6 0 0.817867 5.811674 10.914939 23 6 0 2.013771 5.303440 10.398948 24 6 0 2.264831 5.364348 9.025756 25 6 0 1.323516 5.925089 8.179367 26 6 0 0.066496 9.650689 2.727067 27 6 0 1.175788 9.299303 1.962187 28 6 0 1.278318 9.739979 0.654531 29 6 0 0.313159 10.529159 0.055917 30 6 0 -0.798743 10.887131 0.807617 31 6 0 -0.898470 10.445642 2.113518 32 1 0 4.014122 11.838640 6.100841 33 1 0 0.844469 12.606679 3.517244 34 1 0 0.922079 7.982237 5.321104 35 1 0 -2.207824 8.970851 4.138293 36 1 0 -2.743229 7.005182 8.934106 37 1 0 -1.027561 6.784310 10.475242 38 1 0 0.628398 5.772077 11.981173 39 1 0 3.192628 4.970592 8.627381 40 1 0 1.512959 5.967294 7.114080 41 1 0 1.952783 8.684014 2.394450 42 1 0 0.432510 10.852801 -0.970793 43 1 0 -1.588969 11.502888 0.395276 44 1 0 -0.928841 11.082240 4.836476 45 1 0 -0.243738 10.104463 6.143917 46 1 0 -0.480501 6.499502 3.616460 47 1 0 -2.253842 6.508288 3.627321 48 1 0 -1.373920 7.424036 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912604 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649897 4.233975 4.798171 0.000000 5 N 5.478357 3.878233 5.597860 2.844132 0.000000 6 N 5.966941 5.181421 6.203056 3.087248 1.352380 7 N 7.662314 5.333608 5.655876 4.496124 2.188510 8 N 2.551514 5.245227 7.419558 2.769257 4.370989 9 N 9.342702 12.664008 13.174814 9.013435 10.137341 10 C 7.245816 5.847607 6.185639 4.064757 2.084073 11 C 6.630825 4.027311 5.250106 3.809353 1.344015 12 C 4.116654 2.997533 5.824504 2.421399 1.448513 13 C 4.044735 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994304 5.875190 2.438406 3.848747 15 C 3.698684 3.805795 5.595818 2.957752 5.055971 16 C 1.735131 4.216576 7.166718 2.940513 4.274557 17 C 1.718676 6.329084 9.533680 4.990698 5.948583 18 C 2.540310 6.336587 8.793460 4.088607 5.349914 19 C 8.188291 11.553484 12.277546 7.984607 9.145284 20 C 3.985199 7.619488 9.496118 4.762896 6.048653 21 C 4.700392 8.699379 10.845650 6.079221 7.033773 22 C 6.072946 9.922684 11.644806 6.964018 7.936001 23 C 6.758912 10.192078 11.232521 6.768061 7.978576 24 C 6.291657 9.293154 9.936075 5.616465 7.124692 25 C 4.977410 7.977649 8.996434 4.482274 6.110416 26 C 5.272022 2.370511 3.620362 2.359418 3.015914 27 C 6.427144 3.618994 2.345918 2.652814 3.658459 28 C 7.589512 4.071031 1.345600 4.035726 4.671489 29 C 7.833577 3.614200 2.349418 4.946731 5.143865 30 C 6.920616 2.343969 3.605362 4.795836 4.706534 31 C 5.607247 1.357382 4.059424 3.682316 3.678114 32 H 8.031480 6.921868 6.834328 4.789874 3.126075 33 H 6.815820 3.428451 5.047730 4.298622 2.133718 34 H 4.126723 4.773929 5.744287 0.976756 3.226563 35 H 2.845945 2.276814 6.219222 3.354606 4.119404 36 H 2.454162 7.241808 10.612195 6.053627 6.876728 37 H 4.424173 8.704517 11.368498 6.578868 7.285123 38 H 6.770028 10.780656 12.690457 7.983558 8.781589 39 H 7.115369 9.736177 9.779944 5.803425 7.450112 40 H 4.918855 7.365147 7.991759 3.636770 5.617854 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865252 4.503370 2.589682 5.989543 6.111280 43 H 7.355786 2.554364 4.505760 5.762298 5.433477 44 H 4.185666 2.295045 6.138838 3.358725 2.074192 45 H 3.534359 3.822507 6.767259 2.725054 2.042799 46 H 4.195646 4.643419 5.469954 2.619017 5.176613 47 H 3.435490 4.390283 6.570779 3.937691 5.960501 48 H 4.593113 3.474833 4.882227 3.363347 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436808 6.424550 0.000000 9 N 9.142678 11.224946 7.628818 0.000000 10 C 1.317460 1.358414 5.728645 9.908192 0.000000 11 C 2.200894 1.318890 5.661468 11.305682 2.087221 12 C 2.438190 3.602627 3.365126 10.020812 3.475684 13 C 3.302982 4.416525 2.969015 10.004184 4.296505 14 C 4.613320 5.899417 2.476919 10.046571 5.731518 15 C 5.742059 6.935330 3.180489 10.373913 6.785917 16 C 4.721752 6.437773 1.300355 8.885933 5.991418 17 C 6.056122 8.061201 2.302756 7.749728 7.368551 18 C 5.252273 7.373506 1.381613 6.857546 6.554332 19 C 8.216990 10.357852 6.488716 1.157267 9.068099 20 C 5.625552 7.859891 2.467326 5.383989 6.844055 21 C 6.528488 8.775544 3.729652 4.825812 7.701854 22 C 7.243638 9.488783 4.874544 3.504942 8.308141 23 C 7.164694 9.371559 5.086823 2.591442 8.136693 24 C 6.349257 8.516825 4.253989 3.506254 7.324935 25 C 5.527238 7.722119 2.875681 4.827685 6.637644 26 C 4.031310 4.377951 4.429002 11.343438 4.664799 27 C 4.406036 4.487625 5.191670 11.523258 4.790820 28 C 5.488857 5.064305 6.537642 12.839364 5.638474 29 C 6.178741 5.521612 7.207365 13.921166 6.310857 30 C 5.918389 5.428859 6.683417 13.782410 6.215432 31 C 4.911757 4.875576 5.357617 12.558054 5.440460 32 H 2.098082 2.150770 6.349068 9.607331 1.080977 33 H 3.229779 2.145388 6.157773 12.253252 3.146329 34 H 3.235879 5.018497 1.929500 8.155138 4.373617 35 H 5.091605 6.135385 3.316866 10.938078 6.148664 36 H 6.929983 8.955688 3.345055 7.701092 8.226975 37 H 6.898095 9.097874 4.065632 5.629531 8.095671 38 H 8.071096 10.295263 5.830997 3.486233 9.102911 39 H 6.606426 8.662496 4.894170 3.488738 7.462037 40 H 5.122232 7.213090 2.531136 5.640912 6.210948 41 H 4.199276 4.553898 4.943582 10.726036 4.595093 42 H 7.124695 6.246290 8.280078 14.923851 7.134935 43 H 6.711388 6.097367 7.438468 14.687991 6.981575 44 H 3.264293 3.957653 4.076511 10.949319 4.120785 45 H 2.522150 4.181758 2.755626 9.193594 3.747491 46 H 5.637461 6.960725 3.005691 9.656627 6.664929 47 H 6.639163 7.924166 3.473314 10.550697 7.744963 48 H 6.092315 6.951996 4.187294 11.338683 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387876 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895757 3.918994 2.562195 1.535135 0.000000 16 C 5.460970 2.976561 2.526619 1.506870 2.481707 17 C 7.237181 4.808372 4.825887 3.916766 4.665656 18 C 6.682254 4.390947 4.276526 3.673137 4.351137 19 C 10.351913 8.950598 8.926296 8.920867 9.277182 20 C 7.385799 5.362753 5.287019 4.937539 5.489084 21 C 8.364014 6.396547 6.524327 6.143591 6.775149 22 C 9.235683 7.470968 7.588844 7.340810 7.892293 23 C 9.235482 7.660066 7.623382 7.539376 7.942145 24 C 8.358876 6.822837 6.598864 6.600134 6.884977 25 C 7.391414 5.631128 5.347248 5.240381 5.574350 26 C 3.311997 2.515356 1.525467 2.537235 2.998608 27 C 3.731041 3.582971 2.536059 3.621108 3.663296 28 C 4.390880 4.718159 3.805955 4.763975 4.653396 29 C 4.696747 5.075495 4.348072 5.118545 5.093792 30 C 4.365327 4.385766 3.844213 4.417135 4.636443 31 C 3.675488 3.103685 2.557340 3.122549 3.616539 32 H 3.130745 4.462273 5.222130 6.634953 7.636030 33 H 1.080389 2.862037 3.592702 4.875950 5.919937 34 H 4.384466 2.659769 1.930754 2.487760 3.083554 35 H 4.915121 2.739741 2.164000 1.091829 2.153636 36 H 8.160502 5.769471 5.885366 4.952579 5.662269 37 H 8.605987 6.548404 6.812618 6.305926 7.047807 38 H 10.068593 8.329358 8.548141 8.270002 8.869713 39 H 8.607394 7.279348 6.940863 7.076523 7.227957 40 H 6.849079 5.148782 4.635118 4.618614 4.803480 41 H 4.020810 3.828563 2.732591 3.865131 3.816867 42 H 5.526921 6.122381 5.430866 6.168568 6.056899 43 H 5.009395 5.062146 4.689651 5.088550 5.347402 44 H 2.724522 1.089771 2.184637 2.815755 4.227362 45 H 3.298828 1.089333 2.176866 2.736184 4.181811 46 H 6.072197 4.220915 2.782429 2.168840 1.091215 47 H 6.848091 4.711702 3.512104 2.171720 1.091911 48 H 5.883363 4.244957 2.833855 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473644 4.226723 0.000000 21 C 4.717861 3.027460 2.501069 3.716758 1.398980 22 C 5.973235 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160343 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254577 5.763593 10.293899 6.770144 27 C 4.878026 7.244880 6.564947 10.538136 7.382439 28 C 6.127616 8.532008 7.913568 11.874379 8.759857 29 C 6.575957 8.988995 8.555620 12.916945 9.552386 30 C 5.869606 8.217458 7.963347 12.727855 9.094799 31 C 4.530672 6.859867 6.611977 11.483296 7.765742 32 H 6.776099 7.968592 7.066416 8.861386 7.144850 33 H 5.741011 7.650176 7.229979 11.269642 8.082850 34 H 2.448335 4.198271 3.183706 7.098946 3.787536 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820733 2.742284 2.723915 4.581858 2.158092 38 H 6.859419 5.066811 4.644553 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783052 4.021841 2.686338 4.590883 2.147741 41 H 4.900822 7.148288 6.294729 9.783825 6.925960 42 H 7.639238 10.054335 9.631250 13.935239 10.622324 43 H 6.509880 8.772616 8.658957 13.615405 9.865338 44 H 3.390309 5.162777 5.012906 9.863219 6.125603 45 H 2.567134 3.953414 3.546069 8.109796 4.479581 46 H 2.769494 4.793360 4.199239 8.596865 5.102578 47 H 2.685396 4.465270 4.391483 9.444824 5.586441 48 H 3.436861 5.699096 5.407456 10.257637 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034606 9.074350 9.030405 7.929620 6.722185 27 C 8.706914 9.614751 9.372730 8.158670 7.075343 28 C 10.087036 10.996343 10.732074 9.497197 8.436740 29 C 10.841948 11.850221 11.712322 10.532915 9.391949 30 C 10.317999 11.425044 11.449081 10.364575 9.136112 31 C 8.964110 10.093784 10.177020 9.143580 7.884615 32 H 7.911652 8.349605 8.073659 7.316529 6.821269 33 H 9.087924 10.044833 10.102594 9.209369 8.161404 34 H 5.111333 6.001099 5.843992 4.730832 3.544387 35 H 6.797344 8.065862 8.394496 7.543129 6.170681 36 H 2.929069 4.246123 5.260299 5.270807 4.274886 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269359 9.062951 8.689303 7.422383 6.439946 42 H 11.918761 12.916349 12.750168 11.550390 10.430803 43 H 11.041110 12.200249 12.307979 11.270254 10.009320 44 H 7.080214 8.232713 8.543687 7.774567 6.545551 45 H 5.411013 6.505205 6.800843 6.088235 4.905763 46 H 6.455760 7.444908 7.324896 6.171378 4.940096 47 H 6.781056 7.939146 8.094388 7.132328 5.818826 48 H 7.837398 8.942189 8.944727 7.837487 6.554493 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635000 5.624307 6.446029 7.207841 7.217151 33 H 3.157134 3.669702 4.074471 4.071752 3.605422 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036354 4.988121 5.044747 4.092804 36 H 7.308940 8.320418 9.602256 10.029065 9.213597 37 H 8.333506 9.146150 10.511871 11.152747 10.504688 38 H 10.049768 10.635838 12.019129 12.842933 12.371292 39 H 8.154123 8.199402 9.485672 10.614094 10.587029 40 H 5.908091 6.144752 7.484249 8.489275 8.325877 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983700 4.915473 4.970131 4.035678 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319670 3.649493 4.729393 5.435576 5.219402 47 H 4.008630 4.724913 5.635376 5.959179 5.407616 48 H 2.672429 3.194763 3.928534 4.238825 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478638 0.000000 33 H 3.111007 4.160716 0.000000 34 H 4.435242 5.004055 4.964413 0.000000 35 H 2.826506 7.126600 4.787634 3.488939 0.000000 36 H 7.858774 8.777898 8.578504 5.238597 5.210598 37 H 9.129099 8.372587 9.263812 5.639261 6.806681 38 H 11.024707 9.101902 10.881018 7.023359 8.932361 39 H 9.441593 7.363989 9.483521 5.015662 8.082008 40 H 7.132757 6.461824 7.580603 2.761141 5.632130 41 H 3.363317 5.285652 4.228040 3.181217 4.520389 42 H 3.383823 7.987980 4.836142 6.933093 6.051104 43 H 2.132349 8.003801 4.109338 6.554703 4.561181 44 H 2.796548 5.157872 2.684942 3.642909 2.565389 45 H 4.097462 4.597673 3.787438 2.557342 3.027414 46 H 4.243295 7.408115 6.250040 2.659237 3.059987 47 H 4.430733 8.591759 6.841200 3.889460 2.515438 48 H 3.071871 7.889222 5.747737 3.759640 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708825 2.456551 0.000000 39 H 6.282359 4.951177 4.297158 0.000000 40 H 4.743927 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819894 10.106366 7.360445 5.463416 42 H 11.090379 12.235038 13.914221 11.590668 9.507929 43 H 9.719737 11.143872 13.114569 11.545653 9.241596 44 H 6.058463 7.090672 9.037119 8.289132 6.108399 45 H 4.861908 5.513454 7.321458 6.658291 4.598192 46 H 5.801121 6.886457 8.469193 6.398341 4.060846 47 H 5.352418 6.962326 8.867703 7.551764 5.161294 48 H 6.692319 8.111156 9.929699 8.105134 5.719190 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969111 4.509653 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490884 6.389655 6.052983 4.763500 4.409063 47 H 4.893817 6.872695 5.986167 4.913117 4.827655 48 H 3.557317 5.134212 4.548547 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724439 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753627244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000001 -0.000010 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2098 285. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000054 0.000000405 0.000000047 2 9 0.000000276 0.000000828 0.000000478 3 9 -0.000000007 0.000000590 0.000000064 4 8 -0.000000056 0.000000028 -0.000000043 5 7 0.000000277 0.000000057 0.000000270 6 7 0.000000693 -0.000000527 0.000000616 7 7 0.000000338 -0.000000241 0.000000789 8 7 -0.000000123 -0.000000136 -0.000000222 9 7 -0.000000547 -0.000001660 -0.000000883 10 6 0.000000596 -0.000000464 0.000000253 11 6 0.000000793 0.000000157 0.000000380 12 6 0.000000174 -0.000000026 0.000000261 13 6 0.000000049 0.000000233 0.000000112 14 6 -0.000000027 0.000000453 0.000000046 15 6 -0.000000317 0.000000644 -0.000000173 16 6 -0.000000232 0.000000298 -0.000000251 17 6 -0.000000006 0.000000039 -0.000000177 18 6 -0.000000270 -0.000000291 0.000000206 19 6 -0.000000184 -0.000001524 -0.000000494 20 6 -0.000000208 -0.000000474 -0.000000439 21 6 -0.000000165 -0.000000615 -0.000000477 22 6 -0.000000373 -0.000000871 -0.000000408 23 6 -0.000000449 -0.000001076 -0.000000649 24 6 -0.000000439 -0.000000965 -0.000000773 25 6 -0.000000483 -0.000000606 -0.000000410 26 6 0.000000086 0.000000509 0.000000198 27 6 0.000000042 0.000000453 0.000000083 28 6 -0.000000044 0.000000672 0.000000203 29 6 0.000000188 0.000000895 0.000000326 30 6 0.000000238 0.000000945 0.000000418 31 6 0.000000216 0.000000738 0.000000345 32 1 0.000000538 -0.000000732 0.000000440 33 1 0.000000633 0.000000203 0.000000739 34 1 -0.000000094 -0.000000062 -0.000000117 35 1 0.000000050 0.000000645 0.000000165 36 1 -0.000000124 -0.000000032 -0.000000155 37 1 -0.000000075 -0.000000547 -0.000000218 38 1 -0.000000186 -0.000001077 -0.000000438 39 1 -0.000000492 -0.000001096 -0.000000688 40 1 -0.000000376 -0.000000543 -0.000000474 41 1 -0.000000078 0.000000261 -0.000000028 42 1 0.000000164 0.000001053 0.000000392 43 1 0.000000308 0.000001149 0.000000560 44 1 0.000000398 0.000000335 0.000000456 45 1 0.000000296 0.000000001 0.000000340 46 1 -0.000000383 0.000000441 -0.000000303 47 1 -0.000000391 0.000000737 -0.000000245 48 1 -0.000000281 0.000000792 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001660 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000699 RMS 0.000000138 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 36 132 DE= 3.23D-11 DEPred=-1.29D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00165 0.00277 0.00346 0.00412 0.00634 Eigenvalues --- 0.00847 0.00986 0.01267 0.01518 0.01656 Eigenvalues --- 0.01815 0.01910 0.02036 0.02108 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02241 0.02261 0.02264 0.02272 Eigenvalues --- 0.02288 0.02298 0.02316 0.02345 0.02454 Eigenvalues --- 0.02534 0.02581 0.02920 0.03319 0.04411 Eigenvalues --- 0.04754 0.04955 0.05203 0.05449 0.05531 Eigenvalues --- 0.05611 0.05939 0.06723 0.06960 0.07081 Eigenvalues --- 0.07512 0.08415 0.08580 0.09630 0.12713 Eigenvalues --- 0.14990 0.15526 0.15700 0.15903 0.15945 Eigenvalues --- 0.15975 0.15998 0.16000 0.16004 0.16015 Eigenvalues --- 0.16029 0.16064 0.16249 0.17207 0.17671 Eigenvalues --- 0.19002 0.19398 0.20784 0.21546 0.22031 Eigenvalues --- 0.22455 0.22551 0.23049 0.23306 0.23681 Eigenvalues --- 0.23839 0.24139 0.24566 0.24810 0.24961 Eigenvalues --- 0.24998 0.25200 0.25732 0.25951 0.26830 Eigenvalues --- 0.27859 0.29146 0.29618 0.30395 0.30892 Eigenvalues --- 0.32956 0.33706 0.34155 0.34567 0.34687 Eigenvalues --- 0.34726 0.34956 0.35047 0.35297 0.35498 Eigenvalues --- 0.35540 0.35567 0.35597 0.35613 0.35679 Eigenvalues --- 0.35822 0.36073 0.36084 0.36377 0.36496 Eigenvalues --- 0.38836 0.40389 0.40452 0.42356 0.42760 Eigenvalues --- 0.43391 0.43711 0.45765 0.46111 0.46311 Eigenvalues --- 0.46906 0.47273 0.47496 0.47662 0.47880 Eigenvalues --- 0.48463 0.48997 0.50156 0.51310 0.52196 Eigenvalues --- 0.52449 0.53042 0.54117 0.55558 0.59966 Eigenvalues --- 0.63909 0.67251 1.30753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.95316063D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20014 0.79986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 -0.00000 0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 0.00000 2.95424 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 -0.00000 0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 -0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -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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1.85610 A18 1.92622 -0.00000 -0.00000 0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 -0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 -0.00000 0.00000 -0.00000 1.92458 A23 1.86918 -0.00000 0.00000 -0.00000 0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 0.00000 0.00000 -0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 -0.00000 0.00000 -0.00000 0.00000 1.92323 A34 1.92649 0.00000 -0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 -0.00000 0.00000 -0.00000 1.93344 A36 1.89624 0.00000 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2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 0.00000 2.09502 A60 2.09010 -0.00000 -0.00000 0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 -0.00000 0.00000 2.09957 A63 2.10723 0.00000 -0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 0.00000 -0.00000 0.00000 -0.00000 2.08354 A65 2.09239 -0.00000 0.00000 -0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 -0.00000 0.00000 2.10566 A67 2.13536 -0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 -0.00000 -0.00000 0.00000 0.00000 2.09181 A70 2.09030 0.00000 0.00000 -0.00000 0.00000 2.09030 A71 2.10108 0.00000 -0.00000 0.00000 -0.00000 2.10108 A72 2.06857 -0.00000 -0.00000 0.00000 -0.00000 2.06857 A73 2.07449 -0.00000 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-0.00000 -0.00000 -0.00000 -0.01066 D80 3.11304 -0.00000 -0.00000 -0.00000 -0.00000 3.11304 D81 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D82 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D83 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D84 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D85 0.00655 -0.00000 -0.00000 -0.00000 -0.00000 0.00655 D86 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13908 D87 -3.11735 -0.00000 0.00000 0.00000 0.00000 -3.11735 D88 0.01518 0.00000 0.00000 -0.00000 0.00000 0.01518 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D92 -3.13175 0.00000 0.00000 0.00000 0.00000 -3.13175 D93 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D94 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D95 -0.00392 0.00000 0.00000 -0.00000 0.00000 -0.00392 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 -0.00000 0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 -0.00000 -0.00000 -0.00000 3.13812 D100 0.00407 0.00000 -0.00000 0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D102 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D103 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 -0.00000 0.00000 -0.01244 D106 3.12601 -0.00000 -0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 0.00000 -3.13829 D108 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D109 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 -0.00000 0.00000 -0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D120 0.00083 0.00000 -0.00000 0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.909489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977009 7.926766 6.671597 2 9 0 -1.995468 10.816294 2.821818 3 9 0 2.361786 9.384839 -0.060046 4 8 0 1.085298 8.420438 4.463553 5 7 0 1.126581 11.194112 5.091344 6 7 0 2.136246 10.915687 5.946906 7 7 0 2.712301 12.610443 4.572618 8 7 0 -0.491013 7.381821 6.489710 9 7 0 3.766934 4.254412 11.993169 10 6 0 3.059186 11.788205 5.596769 11 6 0 1.491617 12.203747 4.282788 12 6 0 -0.102514 10.427934 5.113349 13 6 0 -0.055455 9.191600 4.176692 14 6 0 -1.349966 8.337167 4.372014 15 6 0 -1.364798 7.114927 3.443280 16 6 0 -1.476351 7.878740 5.801884 17 6 0 -2.193030 7.230520 8.033385 18 6 0 -0.873613 7.014395 7.765434 19 6 0 2.984405 4.723155 11.280993 20 6 0 0.121738 6.432064 8.682926 21 6 0 -0.114311 6.373268 10.060594 22 6 0 0.817879 5.811690 10.914940 23 6 0 2.013768 5.303425 10.398944 24 6 0 2.264815 5.364310 9.025749 25 6 0 1.323503 5.925058 8.179362 26 6 0 0.066499 9.650689 2.727067 27 6 0 1.175795 9.299307 1.962190 28 6 0 1.278326 9.739983 0.654534 29 6 0 0.313164 10.529157 0.055917 30 6 0 -0.798742 10.887124 0.807613 31 6 0 -0.898470 10.445636 2.113514 32 1 0 4.014108 11.838664 6.100842 33 1 0 0.844450 12.606689 3.517247 34 1 0 0.922081 7.982239 5.321106 35 1 0 -2.207822 8.970843 4.138288 36 1 0 -2.743221 7.005209 8.934116 37 1 0 -1.027534 6.784357 10.475249 38 1 0 0.628421 5.772112 11.981177 39 1 0 3.192600 4.970530 8.627370 40 1 0 1.512936 5.967245 7.114072 41 1 0 1.952791 8.684022 2.394456 42 1 0 0.432516 10.852799 -0.970793 43 1 0 -1.588970 11.502877 0.395270 44 1 0 -0.928850 11.082237 4.836473 45 1 0 -0.243743 10.104465 6.143916 46 1 0 -0.480487 6.499500 3.616467 47 1 0 -2.253829 6.508278 3.627322 48 1 0 -1.373907 7.424027 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912595 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478339 3.878232 5.597859 2.844134 0.000000 6 N 5.966926 5.181421 6.203051 3.087248 1.352380 7 N 7.662296 5.333607 5.655878 4.496129 2.188510 8 N 2.551514 5.245229 7.419559 2.769259 4.370996 9 N 9.342702 12.664014 13.174814 9.013437 10.137361 10 C 7.245800 5.847606 6.185636 4.064759 2.084073 11 C 6.630807 4.027310 5.250109 3.809357 1.344015 12 C 4.116637 2.997534 5.824503 2.421399 1.448513 13 C 4.044729 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698695 3.805795 5.595822 2.957751 5.055971 16 C 1.735131 4.216575 7.166719 2.940512 4.274555 17 C 1.718676 6.329079 9.533681 4.990695 5.948570 18 C 2.540310 6.336586 8.793460 4.088606 5.349913 19 C 8.188291 11.553490 12.277545 7.984609 9.145302 20 C 3.985199 7.619489 9.496118 4.762896 6.048659 21 C 4.700393 8.699374 10.845643 6.079213 7.033761 22 C 6.072947 9.922681 11.644800 6.964012 7.935996 23 C 6.758912 10.192082 11.232521 6.768063 7.978591 24 C 6.291656 9.293164 9.936082 5.616476 7.124725 25 C 4.977408 7.977658 8.996441 4.482286 6.110447 26 C 5.272018 2.370511 3.620362 2.359419 3.015914 27 C 6.427143 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671488 29 C 7.833575 3.614200 2.349418 4.946731 5.143864 30 C 6.920612 2.343969 3.605362 4.795836 4.706534 31 C 5.607241 1.357382 4.059424 3.682316 3.678113 32 H 8.031464 6.921867 6.834323 4.789876 3.126075 33 H 6.815801 3.428450 5.047737 4.298628 2.133718 34 H 4.126719 4.773929 5.744287 0.976756 3.226568 35 H 2.845944 2.276813 6.219222 3.354606 4.119404 36 H 2.454163 7.241801 10.612195 6.053623 6.876712 37 H 4.424174 8.704506 11.368485 6.578853 7.285094 38 H 6.770029 10.780650 12.690446 7.983548 8.781575 39 H 7.115367 9.736192 9.779957 5.803443 7.450160 40 H 4.918853 7.365163 7.991775 3.636795 5.617904 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865250 4.503370 2.589682 5.989543 6.111279 43 H 7.355780 2.554364 4.505760 5.762298 5.433476 44 H 4.185646 2.295045 6.138839 3.358725 2.074192 45 H 3.534340 3.822509 6.767259 2.725054 2.042799 46 H 4.195657 4.643420 5.469959 2.619016 5.176613 47 H 3.435507 4.390284 6.570783 3.937690 5.960501 48 H 4.593122 3.474835 4.882230 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436816 6.424558 0.000000 9 N 9.142703 11.224975 7.628818 0.000000 10 C 1.317460 1.358414 5.728654 9.908223 0.000000 11 C 2.200894 1.318890 5.661476 11.305705 2.087221 12 C 2.438190 3.602627 3.365132 10.020825 3.475684 13 C 3.302982 4.416527 2.969017 10.004189 4.296506 14 C 4.613320 5.899418 2.476918 10.046569 5.731519 15 C 5.742058 6.935332 3.180483 10.373902 6.785918 16 C 4.721752 6.437772 1.300355 8.885933 5.991418 17 C 6.056111 8.061188 2.302756 7.749728 7.368539 18 C 5.252273 7.373506 1.381613 6.857546 6.554333 19 C 8.217013 10.357878 6.488715 1.157267 9.068127 20 C 5.625560 7.859899 2.467325 5.383989 6.844064 21 C 6.528476 8.775532 3.729650 4.825812 7.701841 22 C 7.243634 9.488778 4.874543 3.504942 8.308136 23 C 7.164713 9.371580 5.086823 2.591442 8.136716 24 C 6.349298 8.516869 4.253990 3.506254 7.324981 25 C 5.527276 7.722158 2.875682 4.827685 6.637686 26 C 4.031308 4.377953 4.429003 11.343442 4.664798 27 C 4.406032 4.487628 5.191671 11.523260 4.790818 28 C 5.488853 5.064307 6.537643 12.839365 5.638471 29 C 6.178737 5.521612 7.207366 13.921169 6.310854 30 C 5.918387 5.428859 6.683418 13.782414 6.215430 31 C 4.911756 4.875576 5.357619 12.558059 5.440459 32 H 2.098082 2.150770 6.349078 9.607367 1.080977 33 H 3.229779 2.145388 6.157779 12.253273 3.146329 34 H 3.235883 5.018505 1.929501 8.155140 4.373624 35 H 5.091605 6.135384 3.316867 10.938079 6.148664 36 H 6.929968 8.955670 3.345055 7.701091 8.226959 37 H 6.898064 9.097840 4.065629 5.629532 8.095638 38 H 8.071080 10.295245 5.830995 3.486233 9.102893 39 H 6.606486 8.662561 4.894172 3.488738 7.462106 40 H 5.122292 7.213151 2.531139 5.640913 6.211012 41 H 4.199272 4.553902 4.943584 10.726037 4.595092 42 H 7.124691 6.246290 8.280079 14.923853 7.134932 43 H 6.711386 6.097366 7.438469 14.687996 6.981573 44 H 3.264294 3.957652 4.076515 10.949332 4.120785 45 H 2.522151 4.181758 2.755632 9.193608 3.747491 46 H 5.637460 6.960729 3.005683 9.656612 6.664930 47 H 6.639163 7.924168 3.473307 10.550682 7.744964 48 H 6.092314 6.951999 4.187289 11.338671 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387879 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895759 3.918993 2.562195 1.535135 0.000000 16 C 5.460969 2.976558 2.526618 1.506870 2.481707 17 C 7.237168 4.808360 4.825882 3.916767 4.665661 18 C 6.682253 4.390945 4.276525 3.673136 4.351136 19 C 10.351934 8.950610 8.926300 8.920865 9.277171 20 C 7.385805 5.362756 5.287020 4.937538 5.489078 21 C 8.364002 6.396537 6.524320 6.143588 6.775147 22 C 9.235678 7.470963 7.588839 7.340808 7.892288 23 C 9.235499 7.660076 7.623385 7.539375 7.942135 24 C 8.358912 6.822860 6.598875 6.600134 6.884963 25 C 7.391447 5.631150 5.347259 5.240381 5.574336 26 C 3.311999 2.515356 1.525467 2.537235 2.998610 27 C 3.731045 3.582970 2.536059 3.621109 3.663298 28 C 4.390883 4.718159 3.805955 4.763976 4.653399 29 C 4.696749 5.075495 4.348072 5.118546 5.093795 30 C 4.365327 4.385766 3.844213 4.417135 4.636445 31 C 3.675489 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222130 6.634954 7.636030 33 H 1.080389 2.862037 3.592705 4.875951 5.919940 34 H 4.384473 2.659772 1.930754 2.487759 3.083550 35 H 4.915120 2.739741 2.163999 1.091829 2.153636 36 H 8.160484 5.769457 5.885361 4.952579 5.662276 37 H 8.605957 6.548381 6.812604 6.305923 7.047810 38 H 10.068577 8.329347 8.548132 8.269999 8.869711 39 H 8.607448 7.279381 6.940880 7.076524 7.227939 40 H 6.849130 5.148818 4.635139 4.618616 4.803462 41 H 4.020814 3.828562 2.732591 3.865132 3.816869 42 H 5.526923 6.122381 5.430866 6.168568 6.056902 43 H 5.009395 5.062146 4.689651 5.088550 5.347403 44 H 2.724521 1.089772 2.184637 2.815754 4.227361 45 H 3.298827 1.089333 2.176866 2.736184 4.181810 46 H 6.072201 4.220914 2.782429 2.168840 1.091215 47 H 6.848093 4.711702 3.512103 2.171720 1.091911 48 H 5.883366 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320296 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763592 10.293902 6.770144 27 C 4.878027 7.244879 6.564947 10.538137 7.382440 28 C 6.127616 8.532008 7.913568 11.874380 8.759857 29 C 6.575957 8.988994 8.555620 12.916947 9.552387 30 C 5.869606 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859864 6.611976 11.483300 7.765742 32 H 6.776099 7.968581 7.066417 8.861418 7.144860 33 H 5.741009 7.650162 7.229978 11.269661 8.082855 34 H 2.448334 4.198269 3.183705 7.098948 3.787536 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742288 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644552 2.672308 3.401577 39 H 6.183863 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590884 2.147741 41 H 4.900823 7.148288 6.294729 9.783825 6.925960 42 H 7.639238 10.054333 9.631250 13.935241 10.622324 43 H 6.509880 8.772612 8.658956 13.615409 9.865339 44 H 3.390305 5.162763 5.012903 9.863231 6.125606 45 H 2.567131 3.953400 3.546067 8.109809 4.479585 46 H 2.769494 4.793366 4.199237 8.596851 5.102571 47 H 2.685397 4.465279 4.391482 9.444810 5.586434 48 H 3.436861 5.699101 5.407455 10.257626 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034600 9.074346 9.030407 7.929630 6.722195 27 C 8.706907 9.614745 9.372731 8.158678 7.075352 28 C 10.087029 10.996337 10.732075 9.497205 8.436748 29 C 10.841942 11.850216 11.712324 10.532923 9.391957 30 C 10.317993 11.425040 11.449084 10.364584 9.136120 31 C 8.964104 10.093781 10.177024 9.143590 7.884624 32 H 7.911639 8.349601 8.073685 7.316581 6.821315 33 H 9.087912 10.044828 10.102609 9.209402 8.161433 34 H 5.111325 6.001094 5.843994 4.730842 3.544398 35 H 6.797344 8.065861 8.394497 7.543131 6.170683 36 H 2.929073 4.246126 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269351 9.062945 8.689303 7.422391 6.439955 42 H 11.918755 12.916344 12.750170 11.550397 10.430811 43 H 11.041105 12.200246 12.307982 11.270263 10.009328 44 H 7.080205 8.232708 8.543696 7.774588 6.545570 45 H 5.411003 6.505200 6.800854 6.088259 4.905787 46 H 6.455757 7.444901 7.324882 6.171359 4.940078 47 H 6.781058 7.939143 8.094375 7.132308 5.818806 48 H 7.837395 8.942184 8.944717 7.837474 6.554480 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634999 5.624304 6.446025 7.207837 7.217148 33 H 3.157139 3.669709 4.074478 4.071757 3.605426 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761571 4.036354 4.988121 5.044747 4.092803 36 H 7.308936 8.320416 9.602255 10.029063 9.213593 37 H 8.333493 9.146137 10.511858 11.152734 10.504676 38 H 10.049760 10.635828 12.019119 12.842924 12.371284 39 H 8.154138 8.199417 9.485686 10.614108 10.587043 40 H 5.908109 6.144770 7.484265 8.489290 8.325892 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983700 4.915473 4.970132 4.035679 45 H 3.460783 4.488897 5.708139 6.128151 5.421872 46 H 3.319672 3.649497 4.729397 5.435580 5.219405 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194765 3.928537 4.238828 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478636 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004062 4.964420 0.000000 35 H 2.826505 7.126600 4.787633 3.488938 0.000000 36 H 7.858769 8.777882 8.578486 5.238594 5.210598 37 H 9.129087 8.372551 9.263783 5.639248 6.806678 38 H 11.024699 9.101883 10.881003 7.023351 8.932360 39 H 9.441608 7.364067 9.483569 5.015678 8.082011 40 H 7.132773 6.461893 7.580649 2.761166 5.632133 41 H 3.363317 5.285649 4.228048 3.181217 4.520389 42 H 3.383823 7.987976 4.836147 6.933093 6.051104 43 H 2.132349 8.003798 4.109340 6.554703 4.561180 44 H 2.796549 5.157872 2.684940 3.642911 2.565388 45 H 4.097463 4.597673 3.787437 2.557344 3.027416 46 H 4.243297 7.408116 6.250045 2.659231 3.059987 47 H 4.430734 8.591760 6.841203 3.889456 2.515438 48 H 3.071873 7.889222 5.747742 3.759636 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316775 0.000000 38 H 4.708830 2.456551 0.000000 39 H 6.282354 4.951177 4.297159 0.000000 40 H 4.743922 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819880 10.106355 7.360460 5.463436 42 H 11.090377 12.235026 13.914212 11.590681 9.507944 43 H 9.719733 11.143861 13.114562 11.545667 9.241609 44 H 6.058447 7.090650 9.037108 8.289162 6.108430 45 H 4.861892 5.513429 7.321446 6.658325 4.598230 46 H 5.801129 6.886458 8.469188 6.398317 4.060822 47 H 5.352430 6.962336 8.867705 7.551737 5.161265 48 H 6.692326 8.111157 9.929696 8.105117 5.719174 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969111 4.509654 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490887 6.389659 6.052985 4.763499 4.409062 47 H 4.893820 6.872698 5.986169 4.913116 4.827654 48 H 3.557318 5.134216 4.548549 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751878495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000001 0.000008 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2412 591. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000112 0.000000350 0.000000016 2 9 0.000000309 0.000000824 0.000000461 3 9 -0.000000029 0.000000573 0.000000059 4 8 -0.000000042 0.000000028 -0.000000028 5 7 0.000000456 -0.000000032 0.000000437 6 7 0.000000359 -0.000000327 0.000000337 7 7 0.000000666 -0.000000191 0.000000631 8 7 -0.000000214 0.000000012 -0.000000152 9 7 -0.000000529 -0.000001623 -0.000000869 10 6 0.000000580 -0.000000552 0.000000421 11 6 0.000000521 -0.000000091 0.000000557 12 6 0.000000339 0.000000119 0.000000329 13 6 0.000000041 0.000000315 0.000000118 14 6 -0.000000064 0.000000462 0.000000026 15 6 -0.000000303 0.000000631 -0.000000164 16 6 0.000000012 0.000000199 -0.000000002 17 6 -0.000000136 -0.000000009 -0.000000131 18 6 -0.000000131 -0.000000185 -0.000000273 19 6 -0.000000313 -0.000001486 -0.000000610 20 6 -0.000000239 -0.000000504 -0.000000329 21 6 -0.000000208 -0.000000702 -0.000000364 22 6 -0.000000307 -0.000000979 -0.000000461 23 6 -0.000000411 -0.000001071 -0.000000628 24 6 -0.000000400 -0.000000890 -0.000000641 25 6 -0.000000341 -0.000000602 -0.000000470 26 6 0.000000081 0.000000500 0.000000206 27 6 0.000000029 0.000000434 0.000000086 28 6 0.000000007 0.000000645 0.000000205 29 6 0.000000155 0.000000907 0.000000315 30 6 0.000000245 0.000000962 0.000000431 31 6 0.000000189 0.000000764 0.000000378 32 1 0.000000586 -0.000000710 0.000000429 33 1 0.000000613 0.000000247 0.000000652 34 1 -0.000000092 -0.000000084 -0.000000110 35 1 0.000000017 0.000000648 0.000000158 36 1 -0.000000138 -0.000000070 -0.000000146 37 1 -0.000000123 -0.000000625 -0.000000239 38 1 -0.000000236 -0.000001148 -0.000000457 39 1 -0.000000465 -0.000000993 -0.000000684 40 1 -0.000000363 -0.000000460 -0.000000455 41 1 -0.000000082 0.000000241 -0.000000036 42 1 0.000000164 0.000001053 0.000000387 43 1 0.000000321 0.000001165 0.000000562 44 1 0.000000398 0.000000314 0.000000457 45 1 0.000000279 -0.000000014 0.000000278 46 1 -0.000000401 0.000000440 -0.000000311 47 1 -0.000000402 0.000000728 -0.000000248 48 1 -0.000000287 0.000000790 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001623 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 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 36 133 DE= -2.14D-11 DEPred=-5.91D-11 R= 3.62D-01 Trust test= 3.62D-01 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00383 0.00462 0.00655 Eigenvalues --- 0.00847 0.00995 0.01238 0.01526 0.01654 Eigenvalues --- 0.01816 0.01911 0.02040 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02347 0.02455 Eigenvalues --- 0.02537 0.02580 0.02898 0.03318 0.04424 Eigenvalues --- 0.04790 0.04933 0.05199 0.05432 0.05535 Eigenvalues --- 0.05611 0.05959 0.06717 0.06879 0.07049 Eigenvalues --- 0.07323 0.08411 0.08580 0.09631 0.12664 Eigenvalues --- 0.14995 0.15427 0.15674 0.15901 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16046 0.16249 0.17221 0.17634 Eigenvalues --- 0.18996 0.19371 0.20912 0.21530 0.22029 Eigenvalues --- 0.22361 0.22593 0.23055 0.23315 0.23501 Eigenvalues --- 0.23817 0.24127 0.24569 0.24806 0.24963 Eigenvalues --- 0.24998 0.25199 0.25733 0.25954 0.26808 Eigenvalues --- 0.27581 0.29144 0.29609 0.30387 0.30772 Eigenvalues --- 0.32939 0.33705 0.34157 0.34552 0.34686 Eigenvalues --- 0.34726 0.34940 0.35026 0.35227 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35663 Eigenvalues --- 0.35817 0.36069 0.36081 0.36375 0.36475 Eigenvalues --- 0.38724 0.40400 0.40449 0.42301 0.42728 Eigenvalues --- 0.43334 0.43651 0.45675 0.46065 0.46142 Eigenvalues --- 0.46843 0.47250 0.47472 0.47666 0.47833 Eigenvalues --- 0.48435 0.48935 0.49979 0.51109 0.52227 Eigenvalues --- 0.52446 0.53024 0.54039 0.55533 0.59892 Eigenvalues --- 0.63649 0.67251 1.30568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.69808109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74767607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 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2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.062477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977015 7.926753 6.671593 2 9 0 -1.995465 10.816302 2.821824 3 9 0 2.361777 9.384832 -0.060051 4 8 0 1.085295 8.420432 4.463550 5 7 0 1.126590 11.194106 5.091344 6 7 0 2.136255 10.915675 5.946904 7 7 0 2.712314 12.610430 4.572616 8 7 0 -0.491015 7.381825 6.489712 9 7 0 3.766939 4.254434 11.993176 10 6 0 3.059198 11.788190 5.596765 11 6 0 1.491628 12.203740 4.282788 12 6 0 -0.102509 10.427932 5.113350 13 6 0 -0.055455 9.191599 4.176692 14 6 0 -1.349969 8.337170 4.372015 15 6 0 -1.364808 7.114932 3.443278 16 6 0 -1.476354 7.878740 5.801884 17 6 0 -2.193035 7.230506 8.033380 18 6 0 -0.873616 7.014392 7.765432 19 6 0 2.984409 4.723172 11.280999 20 6 0 0.121736 6.432065 8.682926 21 6 0 -0.114324 6.373248 10.060591 22 6 0 0.817868 5.811675 10.914939 23 6 0 2.013770 5.303437 10.398948 24 6 0 2.264829 5.364342 9.025755 25 6 0 1.323514 5.925085 8.179367 26 6 0 0.066497 9.650689 2.727067 27 6 0 1.175790 9.299303 1.962187 28 6 0 1.278320 9.739980 0.654532 29 6 0 0.313160 10.529158 0.055917 30 6 0 -0.798743 10.887129 0.807617 31 6 0 -0.898470 10.445641 2.113517 32 1 0 4.014121 11.838645 6.100836 33 1 0 0.844461 12.606684 3.517248 34 1 0 0.922080 7.982236 5.321104 35 1 0 -2.207823 8.970849 4.138293 36 1 0 -2.743227 7.005190 8.934109 37 1 0 -1.027558 6.784316 10.475244 38 1 0 0.628400 5.772080 11.981174 39 1 0 3.192623 4.970583 8.627380 40 1 0 1.512956 5.967287 7.114079 41 1 0 1.952785 8.684015 2.394451 42 1 0 0.432511 10.852801 -0.970793 43 1 0 -1.588969 11.502886 0.395275 44 1 0 -0.928842 11.082238 4.836475 45 1 0 -0.243738 10.104463 6.143917 46 1 0 -0.480499 6.499501 3.616461 47 1 0 -2.253840 6.508286 3.627321 48 1 0 -1.373918 7.424034 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912602 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649896 4.233975 4.798171 0.000000 5 N 5.478353 3.878232 5.597859 2.844134 0.000000 6 N 5.966939 5.181420 6.203052 3.087247 1.352380 7 N 7.662310 5.333606 5.655878 4.496128 2.188510 8 N 2.551514 5.245227 7.419559 2.769258 4.370991 9 N 9.342703 12.664009 13.174815 9.013436 10.137346 10 C 7.245814 5.847605 6.185636 4.064758 2.084073 11 C 6.630820 4.027309 5.250110 3.809357 1.344015 12 C 4.116650 2.997533 5.824504 2.421400 1.448513 13 C 4.044734 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994304 5.875191 2.438406 3.848747 15 C 3.698686 3.805795 5.595820 2.957751 5.055971 16 C 1.735132 4.216576 7.166718 2.940513 4.274557 17 C 1.718676 6.329083 9.533681 4.990697 5.948580 18 C 2.540310 6.336587 8.793461 4.088607 5.349914 19 C 8.188292 11.553485 12.277547 7.984608 9.145289 20 C 3.985199 7.619488 9.496119 4.762897 6.048655 21 C 4.700392 8.699378 10.845650 6.079220 7.033773 22 C 6.072946 9.922684 11.644806 6.964018 7.936002 23 C 6.758912 10.192078 11.232522 6.768062 7.978580 24 C 6.291657 9.293155 9.936076 5.616467 7.124698 25 C 4.977409 7.977650 8.996435 4.482276 6.110421 26 C 5.272021 2.370511 3.620362 2.359418 3.015914 27 C 6.427144 3.618994 2.345918 2.652814 3.658459 28 C 7.589512 4.071031 1.345600 4.035726 4.671488 29 C 7.833577 3.614200 2.349418 4.946731 5.143864 30 C 6.920615 2.343969 3.605362 4.795836 4.706533 31 C 5.607245 1.357382 4.059424 3.682316 3.678113 32 H 8.031478 6.921866 6.834323 4.789875 3.126075 33 H 6.815814 3.428449 5.047738 4.298627 2.133718 34 H 4.126722 4.773929 5.744287 0.976756 3.226565 35 H 2.845945 2.276814 6.219222 3.354606 4.119404 36 H 2.454162 7.241806 10.612195 6.053626 6.876725 37 H 4.424173 8.704516 11.368497 6.578867 7.285121 38 H 6.770028 10.780656 12.690456 7.983557 8.781590 39 H 7.115369 9.736179 9.779947 5.803427 7.450120 40 H 4.918855 7.365149 7.991762 3.636773 5.617862 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865251 4.503370 2.589682 5.989543 6.111279 43 H 7.355784 2.554364 4.505760 5.762298 5.433476 44 H 4.185661 2.295044 6.138839 3.358725 2.074192 45 H 3.534355 3.822508 6.767259 2.725054 2.042799 46 H 4.195648 4.643419 5.469955 2.619016 5.176613 47 H 3.435494 4.390283 6.570781 3.937691 5.960501 48 H 4.593115 3.474833 4.882228 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436811 6.424553 0.000000 9 N 9.142685 11.224955 7.628818 0.000000 10 C 1.317460 1.358414 5.728649 9.908201 0.000000 11 C 2.200894 1.318890 5.661471 11.305689 2.087221 12 C 2.438190 3.602626 3.365127 10.020815 3.475684 13 C 3.302981 4.416527 2.969016 10.004185 4.296505 14 C 4.613320 5.899418 2.476919 10.046571 5.731518 15 C 5.742058 6.935332 3.180488 10.373912 6.785917 16 C 4.721753 6.437774 1.300355 8.885933 5.991419 17 C 6.056122 8.061198 2.302756 7.749728 7.368550 18 C 5.252274 7.373508 1.381613 6.857546 6.554334 19 C 8.216996 10.357860 6.488716 1.157267 9.068108 20 C 5.625555 7.859895 2.467326 5.383989 6.844059 21 C 6.528490 8.775546 3.729652 4.825812 7.701856 22 C 7.243641 9.488786 4.874544 3.504942 8.308144 23 C 7.164700 9.371566 5.086823 2.591442 8.136701 24 C 6.349264 8.516835 4.253989 3.506255 7.324945 25 C 5.527245 7.722128 2.875681 4.827685 6.637652 26 C 4.031307 4.377952 4.429002 11.343440 4.664798 27 C 4.406032 4.487628 5.191670 11.523260 4.790818 28 C 5.488853 5.064307 6.537642 12.839365 5.638471 29 C 6.178737 5.521612 7.207365 13.921168 6.310854 30 C 5.918386 5.428858 6.683417 13.782411 6.215429 31 C 4.911755 4.875576 5.357618 12.558055 5.440458 32 H 2.098082 2.150770 6.349072 9.607342 1.080977 33 H 3.229779 2.145388 6.157775 12.253258 3.146329 34 H 3.235879 5.018501 1.929501 8.155139 4.373619 35 H 5.091605 6.135384 3.316867 10.938079 6.148664 36 H 6.929981 8.955684 3.345055 7.701092 8.226974 37 H 6.898095 9.097872 4.065632 5.629531 8.095671 38 H 8.071098 10.295264 5.830997 3.486233 9.102913 39 H 6.606436 8.662509 4.894170 3.488738 7.462050 40 H 5.122240 7.213102 2.531136 5.640913 6.210959 41 H 4.199273 4.553902 4.943583 10.726037 4.595092 42 H 7.124691 6.246290 8.280079 14.923852 7.134932 43 H 6.711385 6.097365 7.438468 14.687993 6.981572 44 H 3.264294 3.957652 4.076511 10.949322 4.120785 45 H 2.522151 4.181758 2.755627 9.193596 3.747492 46 H 5.637460 6.960728 3.005690 9.656625 6.664929 47 H 6.639163 7.924167 3.473313 10.550695 7.744964 48 H 6.092313 6.951998 4.187293 11.338681 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387878 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895759 3.918994 2.562195 1.535135 0.000000 16 C 5.460970 2.976561 2.526618 1.506870 2.481707 17 C 7.237178 4.808369 4.825886 3.916766 4.665657 18 C 6.682255 4.390946 4.276526 3.673137 4.351137 19 C 10.351920 8.950600 8.926297 8.920867 9.277180 20 C 7.385801 5.362753 5.287019 4.937539 5.489083 21 C 8.364014 6.396546 6.524326 6.143591 6.775149 22 C 9.235685 7.470968 7.588844 7.340810 7.892292 23 C 9.235487 7.660068 7.623383 7.539376 7.942144 24 C 8.358884 6.822840 6.598865 6.600133 6.884975 25 C 7.391421 5.631131 5.347249 5.240381 5.574348 26 C 3.311999 2.515356 1.525467 2.537235 2.998609 27 C 3.731045 3.582971 2.536060 3.621109 3.663297 28 C 4.390883 4.718159 3.805955 4.763975 4.653397 29 C 4.696748 5.075495 4.348072 5.118546 5.093793 30 C 4.365327 4.385766 3.844213 4.417135 4.636444 31 C 3.675489 3.103685 2.557340 3.122549 3.616539 32 H 3.130745 4.462273 5.222129 6.634953 7.636030 33 H 1.080389 2.862036 3.592705 4.875951 5.919939 34 H 4.384470 2.659769 1.930754 2.487760 3.083553 35 H 4.915120 2.739740 2.163999 1.091829 2.153636 36 H 8.160497 5.769468 5.885365 4.952579 5.662271 37 H 8.605985 6.548402 6.812617 6.305926 7.047808 38 H 10.068593 8.329357 8.548140 8.270002 8.869713 39 H 8.607405 7.279352 6.940865 7.076523 7.227955 40 H 6.849088 5.148786 4.635120 4.618614 4.803478 41 H 4.020814 3.828563 2.732591 3.865132 3.816868 42 H 5.526922 6.122381 5.430866 6.168568 6.056900 43 H 5.009394 5.062145 4.689651 5.088550 5.347402 44 H 2.724520 1.089772 2.184636 2.815754 4.227361 45 H 3.298827 1.089333 2.176866 2.736184 4.181811 46 H 6.072200 4.220915 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171720 1.091911 48 H 5.883365 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027460 2.501069 3.716758 1.398980 22 C 5.973235 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160342 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254577 5.763593 10.293900 6.770144 27 C 4.878026 7.244880 6.564948 10.538137 7.382440 28 C 6.127616 8.532008 7.913568 11.874380 8.759857 29 C 6.575957 8.988995 8.555621 12.916946 9.552387 30 C 5.869606 8.217457 7.963348 12.727857 9.094800 31 C 4.530671 6.859866 6.611977 11.483297 7.765742 32 H 6.776100 7.968592 7.066419 8.861396 7.144855 33 H 5.741011 7.650171 7.229979 11.269648 8.082852 34 H 2.448335 4.198271 3.183707 7.098947 3.787536 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820733 2.742284 2.723915 4.581859 2.158092 38 H 6.859419 5.066812 4.644553 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783051 4.021841 2.686338 4.590884 2.147741 41 H 4.900822 7.148289 6.294730 9.783826 6.925961 42 H 7.639238 10.054334 9.631250 13.935240 10.622324 43 H 6.509880 8.772615 8.658956 13.615406 9.865338 44 H 3.390308 5.162773 5.012905 9.863221 6.125603 45 H 2.567133 3.953411 3.546068 8.109799 4.479581 46 H 2.769494 4.793362 4.199239 8.596864 5.102578 47 H 2.685396 4.465272 4.391483 9.444822 5.586440 48 H 3.436861 5.699098 5.407456 10.257636 6.537329 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034606 9.074350 9.030406 7.929622 6.722186 27 C 8.706914 9.614751 9.372731 8.158672 7.075344 28 C 10.087036 10.996343 10.732075 9.497199 8.436741 29 C 10.841948 11.850221 11.712323 10.532916 9.391951 30 C 10.317999 11.425044 11.449082 10.364577 9.136113 31 C 8.964109 10.093784 10.177021 9.143582 7.884616 32 H 7.911655 8.349610 8.073668 7.316541 6.821279 33 H 9.087923 10.044834 10.102599 9.209377 8.161410 34 H 5.111332 6.001099 5.843993 4.730834 3.544388 35 H 6.797345 8.065862 8.394496 7.543129 6.170681 36 H 2.929069 4.246124 5.260299 5.270807 4.274886 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269358 9.062952 8.689303 7.422385 6.439948 42 H 11.918761 12.916349 12.750169 11.550391 10.430805 43 H 11.041110 12.200249 12.307980 11.270256 10.009321 44 H 7.080213 8.232712 8.543688 7.774570 6.545553 45 H 5.411012 6.505205 6.800844 6.088238 4.905766 46 H 6.455760 7.444907 7.324894 6.171375 4.940093 47 H 6.781056 7.939145 8.094386 7.132325 5.818823 48 H 7.837397 8.942188 8.944726 7.837485 6.554491 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634998 5.624304 6.446025 7.207837 7.217147 33 H 3.157139 3.669709 4.074478 4.071757 3.605425 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036354 4.988121 5.044747 4.092804 36 H 7.308939 8.320417 9.602256 10.029065 9.213596 37 H 8.333505 9.146149 10.511870 11.152746 10.504687 38 H 10.049768 10.635838 12.019128 12.842932 12.371291 39 H 8.154125 8.199405 9.485674 10.614096 10.587031 40 H 5.908093 6.144754 7.484251 8.489277 8.325880 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983700 4.915473 4.970131 4.035678 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319670 3.649494 4.729394 5.435577 5.219403 47 H 4.008630 4.724914 5.635377 5.959180 5.407616 48 H 2.672429 3.194763 3.928535 4.238826 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478636 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004057 4.964418 0.000000 35 H 2.826505 7.126599 4.787633 3.488938 0.000000 36 H 7.858772 8.777897 8.578498 5.238597 5.210598 37 H 9.129098 8.372587 9.263808 5.639261 6.806681 38 H 11.024706 9.101905 10.881017 7.023359 8.932361 39 H 9.441595 7.364004 9.483531 5.015664 8.082009 40 H 7.132759 6.461836 7.580612 2.761144 5.632130 41 H 3.363317 5.285649 4.228048 3.181217 4.520389 42 H 3.383823 7.987975 4.836147 6.933093 6.051104 43 H 2.132349 8.003798 4.109339 6.554703 4.561181 44 H 2.796548 5.157872 2.684939 3.642909 2.565388 45 H 4.097462 4.597674 3.787437 2.557342 3.027415 46 H 4.243296 7.408116 6.250044 2.659236 3.059987 47 H 4.430733 8.591760 6.841202 3.889459 2.515438 48 H 3.071871 7.889222 5.747741 3.759640 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708826 2.456551 0.000000 39 H 6.282359 4.951177 4.297159 0.000000 40 H 4.743927 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819893 10.106365 7.360447 5.463419 42 H 11.090379 12.235037 13.914221 11.590670 9.507932 43 H 9.719736 11.143871 13.114569 11.545655 9.241597 44 H 6.058458 7.090669 9.037118 8.289135 6.108402 45 H 4.861904 5.513452 7.321457 6.658295 4.598197 46 H 5.801124 6.886457 8.469192 6.398338 4.060843 47 H 5.352420 6.962327 8.867703 7.551760 5.161290 48 H 6.692321 8.111156 9.929699 8.105131 5.719188 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969111 4.509653 0.000000 45 H 4.571748 7.185848 6.067299 1.770541 0.000000 46 H 3.490885 6.389656 6.052983 4.763499 4.409063 47 H 4.893818 6.872696 5.986168 4.913117 4.827655 48 H 3.557318 5.134213 4.548548 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752678518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2728. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2250 2153. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000027 0.000000383 0.000000029 2 9 0.000000287 0.000000820 0.000000456 3 9 -0.000000020 0.000000587 0.000000063 4 8 -0.000000054 0.000000029 -0.000000029 5 7 0.000000375 -0.000000035 0.000000305 6 7 0.000000491 -0.000000346 0.000000513 7 7 0.000000558 -0.000000246 0.000000639 8 7 -0.000000134 -0.000000095 -0.000000222 9 7 -0.000000429 -0.000001714 -0.000000780 10 6 0.000000566 -0.000000520 0.000000379 11 6 0.000000650 0.000000049 0.000000538 12 6 0.000000249 0.000000015 0.000000292 13 6 0.000000059 0.000000308 0.000000093 14 6 -0.000000057 0.000000421 0.000000058 15 6 -0.000000295 0.000000643 -0.000000167 16 6 -0.000000186 0.000000285 -0.000000149 17 6 -0.000000118 0.000000023 -0.000000152 18 6 -0.000000226 -0.000000207 -0.000000033 19 6 -0.000000635 -0.000001269 -0.000000899 20 6 -0.000000217 -0.000000489 -0.000000367 21 6 -0.000000162 -0.000000650 -0.000000348 22 6 -0.000000097 -0.000001009 -0.000000509 23 6 -0.000000336 -0.000001134 -0.000000535 24 6 -0.000000454 -0.000000972 -0.000000468 25 6 -0.000000342 -0.000000668 -0.000000435 26 6 0.000000087 0.000000498 0.000000199 27 6 0.000000026 0.000000454 0.000000096 28 6 -0.000000005 0.000000652 0.000000216 29 6 0.000000168 0.000000904 0.000000313 30 6 0.000000234 0.000000950 0.000000424 31 6 0.000000212 0.000000751 0.000000385 32 1 0.000000554 -0.000000708 0.000000429 33 1 0.000000624 0.000000220 0.000000677 34 1 -0.000000085 -0.000000074 -0.000000114 35 1 0.000000032 0.000000642 0.000000162 36 1 -0.000000122 -0.000000054 -0.000000146 37 1 -0.000000107 -0.000000546 -0.000000233 38 1 -0.000000217 -0.000001077 -0.000000486 39 1 -0.000000532 -0.000001051 -0.000000699 40 1 -0.000000390 -0.000000514 -0.000000495 41 1 -0.000000076 0.000000258 -0.000000032 42 1 0.000000162 0.000001053 0.000000388 43 1 0.000000311 0.000001152 0.000000555 44 1 0.000000401 0.000000330 0.000000458 45 1 0.000000301 -0.000000008 0.000000309 46 1 -0.000000399 0.000000441 -0.000000311 47 1 -0.000000398 0.000000730 -0.000000247 48 1 -0.000000284 0.000000788 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001714 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000094 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 36 134 DE= -2.27D-12 DEPred=-5.06D-12 R= 4.49D-01 Trust test= 4.49D-01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00206 0.00275 0.00347 0.00419 0.00632 Eigenvalues --- 0.00847 0.00987 0.01267 0.01520 0.01656 Eigenvalues --- 0.01815 0.01910 0.02037 0.02108 0.02125 Eigenvalues --- 0.02175 0.02187 0.02214 0.02216 0.02231 Eigenvalues --- 0.02237 0.02241 0.02261 0.02264 0.02273 Eigenvalues --- 0.02288 0.02298 0.02317 0.02345 0.02454 Eigenvalues --- 0.02535 0.02581 0.02907 0.03319 0.04419 Eigenvalues --- 0.04763 0.04951 0.05200 0.05442 0.05532 Eigenvalues --- 0.05611 0.05947 0.06723 0.06992 0.07114 Eigenvalues --- 0.07507 0.08416 0.08579 0.09632 0.12687 Eigenvalues --- 0.14992 0.15528 0.15707 0.15902 0.15945 Eigenvalues --- 0.15978 0.15998 0.16000 0.16004 0.16014 Eigenvalues --- 0.16029 0.16069 0.16249 0.17209 0.17660 Eigenvalues --- 0.19001 0.19385 0.20828 0.21537 0.22031 Eigenvalues --- 0.22445 0.22547 0.23051 0.23309 0.23658 Eigenvalues --- 0.23838 0.24135 0.24565 0.24808 0.24961 Eigenvalues --- 0.24999 0.25203 0.25735 0.25956 0.26820 Eigenvalues --- 0.27824 0.29146 0.29615 0.30392 0.30904 Eigenvalues --- 0.32950 0.33706 0.34156 0.34565 0.34687 Eigenvalues --- 0.34726 0.34953 0.35043 0.35284 0.35497 Eigenvalues --- 0.35540 0.35566 0.35597 0.35611 0.35677 Eigenvalues --- 0.35819 0.36077 0.36082 0.36375 0.36491 Eigenvalues --- 0.38930 0.40378 0.40578 0.42294 0.42780 Eigenvalues --- 0.43395 0.43749 0.45773 0.46106 0.46326 Eigenvalues --- 0.46870 0.47257 0.47512 0.47661 0.47895 Eigenvalues --- 0.48465 0.49011 0.50148 0.51280 0.52244 Eigenvalues --- 0.52459 0.53041 0.54102 0.55551 0.59966 Eigenvalues --- 0.63832 0.67253 1.30877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.54998063D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18252 0.81748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 -0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 0.00000 2.04164 R18 2.93246 0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 0.00000 -0.00000 2.06326 R26 2.06210 0.00000 -0.00000 0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 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0.00000 0.00010 D115 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.853786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977011 7.926763 6.671596 2 9 0 -1.995468 10.816296 2.821819 3 9 0 2.361784 9.384837 -0.060047 4 8 0 1.085297 8.420437 4.463553 5 7 0 1.126583 11.194111 5.091345 6 7 0 2.136246 10.915685 5.946910 7 7 0 2.712307 12.610436 4.572619 8 7 0 -0.491014 7.381822 6.489711 9 7 0 3.766937 4.254418 11.993170 10 6 0 3.059188 11.788200 5.596772 11 6 0 1.491623 12.203743 4.282787 12 6 0 -0.102514 10.427935 5.113348 13 6 0 -0.055455 9.191600 4.176692 14 6 0 -1.349967 8.337168 4.372015 15 6 0 -1.364801 7.114929 3.443279 16 6 0 -1.476352 7.878740 5.801884 17 6 0 -2.193031 7.230516 8.033384 18 6 0 -0.873614 7.014394 7.765433 19 6 0 2.984407 4.723160 11.280994 20 6 0 0.121737 6.432064 8.682925 21 6 0 -0.114314 6.373264 10.060593 22 6 0 0.817877 5.811687 10.914939 23 6 0 2.013769 5.303429 10.398944 24 6 0 2.264819 5.364318 9.025749 25 6 0 1.323506 5.925065 8.179363 26 6 0 0.066498 9.650689 2.727067 27 6 0 1.175793 9.299307 1.962189 28 6 0 1.278324 9.739982 0.654534 29 6 0 0.313163 10.529157 0.055917 30 6 0 -0.798743 10.887125 0.807614 31 6 0 -0.898470 10.445637 2.113515 32 1 0 4.014109 11.838658 6.100847 33 1 0 0.844458 12.606684 3.517244 34 1 0 0.922080 7.982239 5.321105 35 1 0 -2.207823 8.970845 4.138290 36 1 0 -2.743222 7.005204 8.934114 37 1 0 -1.027539 6.784347 10.475248 38 1 0 0.628417 5.772105 11.981176 39 1 0 3.192606 4.970544 8.627372 40 1 0 1.512941 5.967256 7.114073 41 1 0 1.952789 8.684021 2.394455 42 1 0 0.432515 10.852799 -0.970793 43 1 0 -1.588970 11.502879 0.395270 44 1 0 -0.928848 11.082239 4.836471 45 1 0 -0.243745 10.104466 6.143915 46 1 0 -0.480490 6.499501 3.616465 47 1 0 -2.253832 6.508280 3.627322 48 1 0 -1.373910 7.424029 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912598 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649894 4.233975 4.798171 0.000000 5 N 5.478343 3.878234 5.597859 2.844133 0.000000 6 N 5.966927 5.181422 6.203055 3.087248 1.352380 7 N 7.662300 5.333609 5.655877 4.496126 2.188510 8 N 2.551514 5.245229 7.419559 2.769258 4.370994 9 N 9.342702 12.664013 13.174813 9.013436 10.137356 10 C 7.245802 5.847608 6.185639 4.064758 2.084073 11 C 6.630811 4.027312 5.250106 3.809354 1.344015 12 C 4.116641 2.997534 5.824503 2.421399 1.448513 13 C 4.044730 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698692 3.805795 5.595821 2.957751 5.055971 16 C 1.735131 4.216575 7.166719 2.940512 4.274555 17 C 1.718676 6.329080 9.533680 4.990695 5.948572 18 C 2.540310 6.336587 8.793460 4.088606 5.349913 19 C 8.188291 11.553489 12.277544 7.984609 9.145298 20 C 3.985199 7.619489 9.496117 4.762896 6.048657 21 C 4.700393 8.699375 10.845644 6.079214 7.033763 22 C 6.072947 9.922682 11.644800 6.964013 7.935997 23 C 6.758912 10.192081 11.232520 6.768063 7.978587 24 C 6.291656 9.293162 9.936079 5.616473 7.124718 25 C 4.977408 7.977656 8.996439 4.482283 6.110440 26 C 5.272019 2.370511 3.620362 2.359419 3.015915 27 C 6.427143 3.618994 2.345918 2.652814 3.658459 28 C 7.589511 4.071031 1.345600 4.035726 4.671489 29 C 7.833576 3.614200 2.349418 4.946731 5.143865 30 C 6.920613 2.343969 3.605362 4.795836 4.706535 31 C 5.607242 1.357382 4.059424 3.682316 3.678114 32 H 8.031466 6.921869 6.834327 4.789875 3.126075 33 H 6.815807 3.428452 5.047730 4.298624 2.133718 34 H 4.126719 4.773929 5.744287 0.976756 3.226566 35 H 2.845944 2.276814 6.219223 3.354606 4.119404 36 H 2.454163 7.241803 10.612195 6.053624 6.876715 37 H 4.424174 8.704509 11.368487 6.578856 7.285099 38 H 6.770029 10.780652 12.690447 7.983549 8.781577 39 H 7.115368 9.736189 9.779954 5.803439 7.450149 40 H 4.918853 7.365159 7.991771 3.636789 5.617893 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865251 4.503370 2.589682 5.989543 6.111280 43 H 7.355782 2.554364 4.505760 5.762298 5.433478 44 H 4.185652 2.295045 6.138837 3.358725 2.074192 45 H 3.534343 3.822507 6.767259 2.725055 2.042799 46 H 4.195654 4.643419 5.469957 2.619016 5.176613 47 H 3.435504 4.390283 6.570782 3.937690 5.960501 48 H 4.593120 3.474834 4.882229 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436813 6.424555 0.000000 9 N 9.142696 11.224966 7.628818 0.000000 10 C 1.317460 1.358414 5.728650 9.908213 0.000000 11 C 2.200894 1.318890 5.661473 11.305699 2.087221 12 C 2.438190 3.602626 3.365131 10.020823 3.475684 13 C 3.302982 4.416526 2.969017 10.004188 4.296506 14 C 4.613320 5.899418 2.476918 10.046569 5.731518 15 C 5.742059 6.935331 3.180484 10.373904 6.785917 16 C 4.721750 6.437772 1.300355 8.885933 5.991416 17 C 6.056111 8.061190 2.302756 7.749728 7.368539 18 C 5.252271 7.373505 1.381613 6.857546 6.554330 19 C 8.217006 10.357869 6.488715 1.157267 9.068118 20 C 5.625556 7.859895 2.467326 5.383989 6.844059 21 C 6.528476 8.775532 3.729651 4.825812 7.701841 22 C 7.243632 9.488777 4.874543 3.504942 8.308134 23 C 7.164707 9.371573 5.086823 2.591442 8.136708 24 C 6.349288 8.516856 4.253990 3.506254 7.324969 25 C 5.527267 7.722147 2.875682 4.827685 6.637674 26 C 4.031310 4.377953 4.429003 11.343441 4.664800 27 C 4.406035 4.487627 5.191671 11.523259 4.790820 28 C 5.488857 5.064307 6.537642 12.839364 5.638474 29 C 6.178740 5.521613 7.207366 13.921168 6.310857 30 C 5.918389 5.428861 6.683418 13.782413 6.215433 31 C 4.911758 4.875578 5.357619 12.558058 5.440461 32 H 2.098082 2.150770 6.349073 9.607355 1.080977 33 H 3.229779 2.145388 6.157777 12.253267 3.146329 34 H 3.235882 5.018501 1.929501 8.155140 4.373621 35 H 5.091605 6.135385 3.316867 10.938079 6.148664 36 H 6.929968 8.955673 3.345055 7.701092 8.226960 37 H 6.898068 9.097846 4.065629 5.629532 8.095642 38 H 8.071080 10.295246 5.830995 3.486234 9.102893 39 H 6.606472 8.662544 4.894171 3.488738 7.462089 40 H 5.122278 7.213135 2.531138 5.640913 6.210996 41 H 4.199275 4.553899 4.943583 10.726036 4.595093 42 H 7.124694 6.246291 8.280079 14.923852 7.134935 43 H 6.711388 6.097369 7.438469 14.687995 6.981576 44 H 3.264293 3.957653 4.076516 10.949331 4.120785 45 H 2.522150 4.181758 2.755632 9.193607 3.747491 46 H 5.637461 6.960727 3.005685 9.656615 6.664929 47 H 6.639163 7.924167 3.473308 10.550685 7.744964 48 H 6.092315 6.951998 4.187290 11.338673 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895758 3.918993 2.562195 1.535135 0.000000 16 C 5.460969 2.976559 2.526618 1.506870 2.481707 17 C 7.237170 4.808363 4.825883 3.916767 4.665660 18 C 6.682253 4.390946 4.276525 3.673137 4.351136 19 C 10.351928 8.950608 8.926299 8.920866 9.277173 20 C 7.385802 5.362756 5.287019 4.937539 5.489079 21 C 8.364004 6.396540 6.524322 6.143589 6.775148 22 C 9.235678 7.470965 7.588840 7.340808 7.892289 23 C 9.235494 7.660074 7.623384 7.539375 7.942137 24 C 8.358903 6.822856 6.598872 6.600133 6.884966 25 C 7.391438 5.631146 5.347257 5.240381 5.574339 26 C 3.311998 2.515356 1.525467 2.537235 2.998609 27 C 3.731042 3.582970 2.536060 3.621109 3.663298 28 C 4.390881 4.718159 3.805955 4.763976 4.653398 29 C 4.696748 5.075495 4.348072 5.118546 5.093794 30 C 4.365328 4.385766 3.844213 4.417135 4.636445 31 C 3.675490 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222130 6.634953 7.636030 33 H 1.080389 2.862037 3.592703 4.875951 5.919938 34 H 4.384470 2.659771 1.930754 2.487759 3.083551 35 H 4.915121 2.739740 2.163999 1.091829 2.153636 36 H 8.160488 5.769461 5.885362 4.952579 5.662275 37 H 8.605963 6.548387 6.812607 6.305923 7.047809 38 H 10.068579 8.329350 8.548134 8.269999 8.869711 39 H 8.607434 7.279374 6.940877 7.076524 7.227943 40 H 6.849117 5.148811 4.635134 4.618616 4.803465 41 H 4.020810 3.828562 2.732591 3.865132 3.816869 42 H 5.526922 6.122381 5.430866 6.168568 6.056901 43 H 5.009396 5.062145 4.689651 5.088550 5.347403 44 H 2.724521 1.089772 2.184637 2.815754 4.227362 45 H 3.298827 1.089333 2.176866 2.736184 4.181810 46 H 6.072199 4.220915 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171720 1.091911 48 H 5.883365 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402500 3.771875 2.452088 2.418959 23 C 6.320296 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160343 3.753871 2.487028 3.717968 1.398167 26 C 3.869715 6.254575 5.763592 10.293901 6.770144 27 C 4.878026 7.244879 6.564947 10.538136 7.382439 28 C 6.127616 8.532008 7.913568 11.874379 8.759857 29 C 6.575957 8.988994 8.555620 12.916946 9.552387 30 C 5.869606 8.217456 7.963347 12.727858 9.094800 31 C 4.530671 6.859865 6.611976 11.483299 7.765742 32 H 6.776097 7.968580 7.066414 8.861406 7.144855 33 H 5.741010 7.650166 7.229978 11.269656 8.082854 34 H 2.448334 4.198269 3.183705 7.098948 3.787535 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820732 2.742287 2.723915 4.581859 2.158092 38 H 6.859418 5.066813 4.644553 2.672308 3.401577 39 H 6.183862 5.870723 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590884 2.147741 41 H 4.900823 7.148288 6.294729 9.783825 6.925960 42 H 7.639238 10.054334 9.631250 13.935240 10.622324 43 H 6.509880 8.772613 8.658956 13.615408 9.865339 44 H 3.390307 5.162768 5.012906 9.863230 6.125607 45 H 2.567131 3.953403 3.546068 8.109808 4.479586 46 H 2.769494 4.793365 4.199237 8.596854 5.102572 47 H 2.685397 4.465277 4.391482 9.444813 5.586435 48 H 3.436861 5.699100 5.407455 10.257628 6.537325 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034601 9.074347 9.030407 7.929628 6.722192 27 C 8.706908 9.614746 9.372731 8.158676 7.075349 28 C 10.087031 10.996338 10.732074 9.497203 8.436746 29 C 10.841943 11.850216 11.712323 10.532920 9.391955 30 C 10.317995 11.425041 11.449083 10.364582 9.136118 31 C 8.964105 10.093782 10.177023 9.143588 7.884622 32 H 7.911637 8.349597 8.073675 7.316567 6.821302 33 H 9.087915 10.044829 10.102605 9.209393 8.161426 34 H 5.111326 6.001094 5.843993 4.730840 3.544396 35 H 6.797344 8.065861 8.394497 7.543131 6.170683 36 H 2.929072 4.246125 5.260298 5.270805 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269352 9.062946 8.689302 7.422389 6.439953 42 H 11.918756 12.916345 12.750169 11.550395 10.430809 43 H 11.041106 12.200246 12.307981 11.270261 10.009326 44 H 7.080209 8.232711 8.543696 7.774585 6.545568 45 H 5.411006 6.505203 6.800853 6.088256 4.905784 46 H 6.455757 7.444902 7.324885 6.171363 4.940082 47 H 6.781057 7.939144 8.094378 7.132312 5.818810 48 H 7.837396 8.942185 8.944719 7.837477 6.554483 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635001 5.624307 6.446029 7.207841 7.217151 33 H 3.157136 3.669703 4.074472 4.071753 3.605424 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988121 5.044747 4.092804 36 H 7.308937 8.320416 9.602255 10.029064 9.213594 37 H 8.333496 9.146139 10.511861 11.152737 10.504679 38 H 10.049762 10.635830 12.019121 12.842926 12.371286 39 H 8.154134 8.199413 9.485682 10.614104 10.587040 40 H 5.908105 6.144765 7.484261 8.489286 8.325889 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649496 4.729396 5.435579 5.219404 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194764 3.928536 4.238828 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478639 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004059 4.964416 0.000000 35 H 2.826505 7.126600 4.787634 3.488938 0.000000 36 H 7.858770 8.777882 8.578491 5.238595 5.210598 37 H 9.129090 8.372554 9.263790 5.639251 6.806679 38 H 11.024701 9.101882 10.881006 7.023352 8.932360 39 H 9.441604 7.364047 9.483557 5.015675 8.082011 40 H 7.132769 6.461876 7.580637 2.761161 5.632132 41 H 3.363317 5.285652 4.228042 3.181217 4.520389 42 H 3.383823 7.987980 4.836143 6.933093 6.051104 43 H 2.132349 8.003802 4.109340 6.554703 4.561181 44 H 2.796548 5.157872 2.684941 3.642911 2.565389 45 H 4.097462 4.597673 3.787437 2.557345 3.027414 46 H 4.243296 7.408116 6.250042 2.659232 3.059987 47 H 4.430733 8.591760 6.841202 3.889457 2.515438 48 H 3.071872 7.889223 5.747740 3.759637 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708829 2.456551 0.000000 39 H 6.282355 4.951177 4.297159 0.000000 40 H 4.743923 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819883 10.106356 7.360456 5.463431 42 H 11.090378 12.235028 13.914214 11.590677 9.507940 43 H 9.719734 11.143863 13.114564 11.545664 9.241606 44 H 6.058452 7.090657 9.037112 8.289157 6.108425 45 H 4.861895 5.513435 7.321450 6.658320 4.598224 46 H 5.801127 6.886458 8.469189 6.398322 4.060827 47 H 5.352427 6.962334 8.867705 7.551742 5.161271 48 H 6.692325 8.111157 9.929697 8.105120 5.719177 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969110 4.509653 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490886 6.389658 6.052984 4.763499 4.409062 47 H 4.893819 6.872697 5.986168 4.913117 4.827654 48 H 3.557319 5.134215 4.548548 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752580416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000002 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2448 1406. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000000355 0.000000016 2 9 0.000000299 0.000000825 0.000000459 3 9 -0.000000035 0.000000576 0.000000065 4 8 -0.000000051 0.000000034 -0.000000033 5 7 0.000000448 -0.000000034 0.000000377 6 7 0.000000401 -0.000000354 0.000000379 7 7 0.000000620 -0.000000213 0.000000587 8 7 -0.000000183 -0.000000026 -0.000000157 9 7 -0.000000476 -0.000001660 -0.000000819 10 6 0.000000570 -0.000000537 0.000000437 11 6 0.000000554 -0.000000020 0.000000588 12 6 0.000000304 0.000000097 0.000000319 13 6 0.000000055 0.000000293 0.000000117 14 6 -0.000000060 0.000000460 0.000000028 15 6 -0.000000301 0.000000626 -0.000000170 16 6 -0.000000049 0.000000233 -0.000000040 17 6 -0.000000119 -0.000000012 -0.000000135 18 6 -0.000000155 -0.000000184 -0.000000210 19 6 -0.000000471 -0.000001387 -0.000000754 20 6 -0.000000238 -0.000000497 -0.000000352 21 6 -0.000000197 -0.000000698 -0.000000352 22 6 -0.000000238 -0.000001004 -0.000000478 23 6 -0.000000356 -0.000001105 -0.000000585 24 6 -0.000000409 -0.000000906 -0.000000565 25 6 -0.000000339 -0.000000612 -0.000000456 26 6 0.000000087 0.000000498 0.000000203 27 6 0.000000022 0.000000438 0.000000093 28 6 0.000000017 0.000000647 0.000000191 29 6 0.000000156 0.000000903 0.000000322 30 6 0.000000240 0.000000962 0.000000431 31 6 0.000000196 0.000000767 0.000000370 32 1 0.000000581 -0.000000713 0.000000426 33 1 0.000000623 0.000000237 0.000000673 34 1 -0.000000092 -0.000000079 -0.000000112 35 1 0.000000023 0.000000645 0.000000160 36 1 -0.000000137 -0.000000067 -0.000000146 37 1 -0.000000124 -0.000000612 -0.000000239 38 1 -0.000000238 -0.000001136 -0.000000471 39 1 -0.000000484 -0.000000995 -0.000000688 40 1 -0.000000366 -0.000000467 -0.000000464 41 1 -0.000000081 0.000000242 -0.000000033 42 1 0.000000165 0.000001053 0.000000387 43 1 0.000000321 0.000001162 0.000000562 44 1 0.000000401 0.000000318 0.000000463 45 1 0.000000287 -0.000000015 0.000000287 46 1 -0.000000400 0.000000441 -0.000000310 47 1 -0.000000400 0.000000731 -0.000000247 48 1 -0.000000287 0.000000791 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001660 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000010 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 36 135 DE= 4.82D-11 DEPred=-2.85D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.24940270D-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= 2.74979429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 -0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 -0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 -0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 -0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14235 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11358 -0.00000 0.00000 -0.00000 -0.00000 3.11358 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25993 0.00000 0.00000 -0.00000 -0.00000 1.25993 D6 -0.84858 -0.00000 0.00000 -0.00000 -0.00000 -0.84858 D7 -2.94678 0.00000 0.00000 -0.00000 -0.00000 -2.94678 D8 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14122 D30 0.91992 0.00000 0.00000 0.00000 0.00000 0.91992 D31 3.03582 0.00000 0.00000 0.00000 0.00000 3.03582 D32 -1.12895 0.00000 0.00000 0.00000 0.00000 -1.12895 D33 3.04687 0.00000 0.00000 0.00000 0.00000 3.04688 D34 -1.12041 -0.00000 0.00000 0.00000 0.00000 -1.12041 D35 0.99801 -0.00000 0.00000 0.00000 0.00000 0.99801 D36 -1.14584 0.00000 0.00000 0.00000 0.00000 -1.14584 D37 0.97006 0.00000 0.00000 0.00000 0.00000 0.97006 D38 3.08848 0.00000 0.00000 0.00000 0.00000 3.08848 D39 -1.05190 0.00000 0.00000 -0.00000 -0.00000 -1.05190 D40 1.07795 -0.00000 0.00000 -0.00000 -0.00000 1.07795 D41 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D42 3.12062 0.00000 0.00000 -0.00000 -0.00000 3.12062 D43 -1.03271 -0.00000 0.00000 -0.00000 -0.00000 -1.03271 D44 1.03260 0.00000 0.00000 -0.00000 -0.00000 1.03260 D45 1.01067 0.00000 0.00000 -0.00000 -0.00000 1.01067 D46 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D47 -1.07735 0.00000 0.00000 -0.00000 -0.00000 -1.07735 D48 -0.01145 0.00000 0.00000 0.00000 0.00000 -0.01145 D49 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D50 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 D51 -1.05884 -0.00000 0.00000 0.00000 0.00000 -1.05884 D52 -2.10763 0.00000 0.00000 0.00000 0.00000 -2.10762 D53 1.05027 0.00000 0.00000 0.00000 0.00000 1.05027 D54 1.00238 0.00000 0.00000 -0.00000 -0.00000 1.00238 D55 3.09682 0.00000 0.00000 -0.00000 -0.00000 3.09682 D56 -1.09521 0.00000 0.00000 -0.00000 -0.00000 -1.09521 D57 -1.14168 -0.00000 0.00000 -0.00000 -0.00000 -1.14168 D58 0.95277 -0.00000 0.00000 -0.00000 -0.00000 0.95277 D59 3.04392 -0.00000 0.00000 -0.00000 -0.00000 3.04392 D60 3.07894 0.00000 0.00000 -0.00000 -0.00000 3.07894 D61 -1.10980 0.00000 0.00000 -0.00000 -0.00000 -1.10980 D62 0.98135 0.00000 0.00000 -0.00000 -0.00000 0.98135 D63 2.38496 0.00000 0.00000 0.00000 0.00000 2.38496 D64 -0.78761 0.00000 0.00000 0.00000 0.00000 -0.78761 D65 -1.74571 0.00000 0.00000 0.00000 0.00000 -1.74571 D66 1.36490 0.00000 0.00000 0.00000 0.00000 1.36490 D67 0.32422 0.00000 0.00000 0.00000 0.00000 0.32423 D68 -2.84835 0.00000 0.00000 0.00000 0.00000 -2.84835 D69 -0.01243 -0.00000 0.00000 -0.00000 -0.00000 -0.01243 D70 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D71 3.10653 0.00000 0.00000 0.00000 0.00000 3.10653 D72 -0.02163 0.00000 0.00000 0.00000 0.00000 -0.02163 D73 2.84541 0.00000 0.00000 0.00001 0.00001 2.84542 D74 -0.29825 0.00000 0.00000 0.00001 0.00001 -0.29824 D75 -0.31028 0.00000 0.00000 0.00001 0.00001 -0.31027 D76 2.82924 0.00000 0.00000 0.00001 0.00001 2.82925 D77 3.12888 0.00000 0.00000 0.00000 0.00000 3.12888 D78 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D79 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D80 3.11304 0.00000 0.00000 0.00000 0.00000 3.11304 D81 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D82 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D83 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D84 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D85 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D86 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D87 -3.11735 0.00000 0.00000 -0.00000 -0.00000 -3.11735 D88 0.01518 -0.00000 0.00000 -0.00000 -0.00000 0.01518 D89 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D90 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D91 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D92 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13175 D93 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D94 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D95 -0.00392 -0.00000 0.00000 0.00000 0.00000 -0.00392 D96 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D102 0.01442 0.00000 0.00000 -0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.214410D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977012 7.926759 6.671595 2 9 0 -1.995466 10.816299 2.821821 3 9 0 2.361781 9.384834 -0.060049 4 8 0 1.085296 8.420435 4.463552 5 7 0 1.126586 11.194109 5.091344 6 7 0 2.136251 10.915681 5.946905 7 7 0 2.712309 12.610435 4.572616 8 7 0 -0.491014 7.381823 6.489711 9 7 0 3.766937 4.254424 11.993173 10 6 0 3.059193 11.788196 5.596767 11 6 0 1.491624 12.203743 4.282787 12 6 0 -0.102511 10.427934 5.113349 13 6 0 -0.055455 9.191599 4.176692 14 6 0 -1.349967 8.337169 4.372015 15 6 0 -1.364804 7.114930 3.443279 16 6 0 -1.476352 7.878740 5.801885 17 6 0 -2.193033 7.230512 8.033382 18 6 0 -0.873615 7.014393 7.765433 19 6 0 2.984407 4.723165 11.280996 20 6 0 0.121737 6.432064 8.682926 21 6 0 -0.114319 6.373255 10.060592 22 6 0 0.817872 5.811680 10.914939 23 6 0 2.013770 5.303432 10.398946 24 6 0 2.264824 5.364330 9.025752 25 6 0 1.323510 5.925075 8.179365 26 6 0 0.066498 9.650689 2.727067 27 6 0 1.175792 9.299305 1.962188 28 6 0 1.278323 9.739981 0.654533 29 6 0 0.313162 10.529157 0.055917 30 6 0 -0.798742 10.887127 0.807615 31 6 0 -0.898470 10.445639 2.113516 32 1 0 4.014116 11.838653 6.100839 33 1 0 0.844457 12.606686 3.517247 34 1 0 0.922080 7.982238 5.321105 35 1 0 -2.207823 8.970847 4.138291 36 1 0 -2.743225 7.005199 8.934112 37 1 0 -1.027549 6.784331 10.475246 38 1 0 0.628408 5.772091 11.981175 39 1 0 3.192614 4.970563 8.627376 40 1 0 1.512948 5.967272 7.114077 41 1 0 1.952787 8.684018 2.394453 42 1 0 0.432513 10.852800 -0.970793 43 1 0 -1.588969 11.502882 0.395273 44 1 0 -0.928845 11.082238 4.836474 45 1 0 -0.243741 10.104465 6.143916 46 1 0 -0.480494 6.499501 3.616464 47 1 0 -2.253835 6.508283 3.627322 48 1 0 -1.373914 7.424031 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912599 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649895 4.233975 4.798171 0.000000 5 N 5.478347 3.878232 5.597859 2.844134 0.000000 6 N 5.966933 5.181420 6.203052 3.087247 1.352380 7 N 7.662304 5.333606 5.655878 4.496128 2.188510 8 N 2.551514 5.245228 7.419559 2.769258 4.370993 9 N 9.342702 12.664012 13.174814 9.013436 10.137353 10 C 7.245807 5.847605 6.185636 4.064758 2.084073 11 C 6.630814 4.027310 5.250109 3.809357 1.344015 12 C 4.116644 2.997534 5.824504 2.421400 1.448513 13 C 4.044732 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994304 5.875191 2.438406 3.848747 15 C 3.698690 3.805795 5.595821 2.957751 5.055971 16 C 1.735132 4.216575 7.166719 2.940512 4.274556 17 C 1.718676 6.329081 9.533681 4.990696 5.948576 18 C 2.540310 6.336587 8.793460 4.088607 5.349914 19 C 8.188291 11.553487 12.277546 7.984609 9.145295 20 C 3.985199 7.619489 9.496118 4.762896 6.048657 21 C 4.700392 8.699377 10.845647 6.079217 7.033769 22 C 6.072946 9.922683 11.644804 6.964016 7.936001 23 C 6.758912 10.192080 11.232521 6.768063 7.978585 24 C 6.291657 9.293159 9.936078 5.616470 7.124709 25 C 4.977409 7.977653 8.996437 4.482280 6.110431 26 C 5.272020 2.370511 3.620362 2.359419 3.015914 27 C 6.427144 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671488 29 C 7.833576 3.614200 2.349418 4.946731 5.143864 30 C 6.920614 2.343969 3.605362 4.795836 4.706534 31 C 5.607244 1.357382 4.059424 3.682316 3.678113 32 H 8.031472 6.921867 6.834323 4.789875 3.126075 33 H 6.815809 3.428450 5.047736 4.298627 2.133718 34 H 4.126721 4.773929 5.744287 0.976756 3.226566 35 H 2.845944 2.276814 6.219222 3.354606 4.119404 36 H 2.454163 7.241804 10.612195 6.053625 6.876720 37 H 4.424174 8.704513 11.368492 6.578862 7.285111 38 H 6.770029 10.780655 12.690452 7.983554 8.781585 39 H 7.115368 9.736184 9.779950 5.803433 7.450136 40 H 4.918854 7.365154 7.991766 3.636781 5.617878 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865251 4.503370 2.589682 5.989543 6.111279 43 H 7.355783 2.554364 4.505760 5.762298 5.433476 44 H 4.185655 2.295045 6.138838 3.358725 2.074192 45 H 3.534348 3.822508 6.767259 2.725054 2.042799 46 H 4.195652 4.643419 5.469957 2.619016 5.176613 47 H 3.435499 4.390283 6.570782 3.937690 5.960501 48 H 4.593118 3.474834 4.882229 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436813 6.424555 0.000000 9 N 9.142693 11.224964 7.628818 0.000000 10 C 1.317460 1.358414 5.728651 9.908210 0.000000 11 C 2.200894 1.318890 5.661473 11.305696 2.087221 12 C 2.438190 3.602626 3.365129 10.020820 3.475684 13 C 3.302981 4.416527 2.969016 10.004187 4.296505 14 C 4.613320 5.899418 2.476918 10.046570 5.731518 15 C 5.742058 6.935332 3.180486 10.373907 6.785917 16 C 4.721752 6.437773 1.300355 8.885933 5.991418 17 C 6.056117 8.061194 2.302756 7.749728 7.368545 18 C 5.252274 7.373507 1.381613 6.857546 6.554333 19 C 8.217004 10.357868 6.488715 1.157267 9.068116 20 C 5.625557 7.859896 2.467326 5.383989 6.844061 21 C 6.528485 8.775541 3.729651 4.825812 7.701851 22 C 7.243639 9.488784 4.874544 3.504942 8.308142 23 C 7.164706 9.371572 5.086823 2.591442 8.136707 24 C 6.349278 8.516848 4.253989 3.506254 7.324959 25 C 5.527257 7.722139 2.875681 4.827685 6.637665 26 C 4.031308 4.377952 4.429003 11.343441 4.664798 27 C 4.406033 4.487628 5.191671 11.523260 4.790818 28 C 5.488854 5.064307 6.537642 12.839365 5.638471 29 C 6.178737 5.521612 7.207366 13.921168 6.310854 30 C 5.918387 5.428859 6.683417 13.782412 6.215429 31 C 4.911756 4.875576 5.357618 12.558057 5.440459 32 H 2.098082 2.150770 6.349074 9.607352 1.080977 33 H 3.229779 2.145388 6.157777 12.253264 3.146329 34 H 3.235881 5.018502 1.929501 8.155139 4.373621 35 H 5.091605 6.135384 3.316867 10.938079 6.148663 36 H 6.929975 8.955678 3.345055 7.701092 8.226967 37 H 6.898083 9.097860 4.065631 5.629531 8.095659 38 H 8.071091 10.295258 5.830996 3.486233 9.102906 39 H 6.606455 8.662529 4.894170 3.488738 7.462072 40 H 5.122260 7.213120 2.531137 5.640912 6.210979 41 H 4.199273 4.553901 4.943583 10.726037 4.595092 42 H 7.124691 6.246290 8.280079 14.923852 7.134932 43 H 6.711386 6.097366 7.438469 14.687994 6.981573 44 H 3.264294 3.957652 4.076513 10.949327 4.120785 45 H 2.522151 4.181758 2.755630 9.193602 3.747492 46 H 5.637460 6.960728 3.005687 9.656619 6.664929 47 H 6.639163 7.924167 3.473310 10.550689 7.744964 48 H 6.092314 6.951998 4.187291 11.338676 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387878 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895759 3.918993 2.562195 1.535135 0.000000 16 C 5.460969 2.976560 2.526618 1.506870 2.481707 17 C 7.237173 4.808365 4.825884 3.916766 4.665659 18 C 6.682254 4.390946 4.276526 3.673137 4.351137 19 C 10.351926 8.950605 8.926298 8.920866 9.277176 20 C 7.385803 5.362755 5.287019 4.937539 5.489081 21 C 8.364010 6.396544 6.524324 6.143590 6.775148 22 C 9.235683 7.470967 7.588842 7.340809 7.892290 23 C 9.235493 7.660072 7.623384 7.539376 7.942140 24 C 8.358895 6.822848 6.598869 6.600133 6.884970 25 C 7.391431 5.631139 5.347253 5.240381 5.574343 26 C 3.311999 2.515356 1.525467 2.537235 2.998609 27 C 3.731044 3.582970 2.536060 3.621109 3.663298 28 C 4.390883 4.718159 3.805955 4.763976 4.653398 29 C 4.696748 5.075495 4.348072 5.118546 5.093794 30 C 4.365327 4.385766 3.844213 4.417135 4.636445 31 C 3.675489 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222129 6.634953 7.636030 33 H 1.080389 2.862036 3.592704 4.875951 5.919939 34 H 4.384471 2.659770 1.930754 2.487760 3.083552 35 H 4.915120 2.739740 2.163999 1.091829 2.153636 36 H 8.160492 5.769464 5.885363 4.952579 5.662273 37 H 8.605975 6.548395 6.812613 6.305925 7.047808 38 H 10.068588 8.329354 8.548138 8.270001 8.869711 39 H 8.607422 7.279363 6.940871 7.076523 7.227948 40 H 6.849104 5.148798 4.635127 4.618615 4.803471 41 H 4.020814 3.828562 2.732591 3.865132 3.816868 42 H 5.526922 6.122381 5.430866 6.168568 6.056901 43 H 5.009394 5.062145 4.689651 5.088550 5.347403 44 H 2.724521 1.089772 2.184636 2.815754 4.227361 45 H 3.298827 1.089333 2.176866 2.736184 4.181811 46 H 6.072200 4.220915 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171720 1.091911 48 H 5.883365 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160343 3.753871 2.487029 3.717968 1.398167 26 C 3.869715 6.254576 5.763593 10.293901 6.770144 27 C 4.878026 7.244880 6.564948 10.538137 7.382440 28 C 6.127616 8.532008 7.913568 11.874380 8.759857 29 C 6.575957 8.988995 8.555620 12.916946 9.552387 30 C 5.869606 8.217456 7.963347 12.727858 9.094800 31 C 4.530671 6.859865 6.611976 11.483298 7.765742 32 H 6.776099 7.968587 7.066418 8.861405 7.144857 33 H 5.741010 7.650168 7.229979 11.269654 8.082853 34 H 2.448334 4.198270 3.183706 7.098947 3.787536 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820733 2.742285 2.723915 4.581859 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783052 4.021840 2.686338 4.590883 2.147741 41 H 4.900823 7.148288 6.294730 9.783826 6.925961 42 H 7.639238 10.054334 9.631250 13.935240 10.622324 43 H 6.509880 8.772614 8.658956 13.615407 9.865338 44 H 3.390307 5.162769 5.012905 9.863226 6.125605 45 H 2.567132 3.953407 3.546068 8.109804 4.479584 46 H 2.769494 4.793364 4.199238 8.596858 5.102575 47 H 2.685397 4.465275 4.391482 9.444816 5.586437 48 H 3.436861 5.699099 5.407455 10.257631 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034604 9.074349 9.030406 7.929625 6.722189 27 C 8.706911 9.614748 9.372731 8.158674 7.075347 28 C 10.087034 10.996340 10.732075 9.497201 8.436744 29 C 10.841946 11.850219 11.712323 10.532918 9.391953 30 C 10.317997 11.425043 11.449083 10.364579 9.136116 31 C 8.964108 10.093783 10.177022 9.143585 7.884619 32 H 7.911649 8.349607 8.073675 7.316556 6.821292 33 H 9.087919 10.044833 10.102603 9.209386 8.161419 34 H 5.111330 6.001097 5.843993 4.730837 3.544392 35 H 6.797344 8.065862 8.394497 7.543130 6.170682 36 H 2.929070 4.246125 5.260299 5.270806 4.274885 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269356 9.062949 8.689303 7.422387 6.439950 42 H 11.918759 12.916347 12.750169 11.550393 10.430807 43 H 11.041108 12.200248 12.307981 11.270258 10.009324 44 H 7.080211 8.232712 8.543693 7.774577 6.545560 45 H 5.411010 6.505204 6.800849 6.088247 4.905775 46 H 6.455758 7.444904 7.324889 6.171368 4.940087 47 H 6.781056 7.939144 8.094381 7.132318 5.818816 48 H 7.837396 8.942186 8.944722 7.837480 6.554486 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634999 5.624304 6.446025 7.207837 7.217148 33 H 3.157138 3.669708 4.074477 4.071757 3.605425 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036354 4.988121 5.044747 4.092804 36 H 7.308938 8.320417 9.602255 10.029064 9.213595 37 H 8.333501 9.146145 10.511866 11.152742 10.504684 38 H 10.049765 10.635834 12.019125 12.842929 12.371289 39 H 8.154130 8.199409 9.485678 10.614100 10.587035 40 H 5.908099 6.144760 7.484256 8.489282 8.325884 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983700 4.915473 4.970131 4.035678 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649495 4.729396 5.435579 5.219404 47 H 4.008631 4.724915 5.635378 5.959181 5.407617 48 H 2.672430 3.194764 3.928536 4.238827 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478636 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004059 4.964418 0.000000 35 H 2.826505 7.126600 4.787633 3.488938 0.000000 36 H 7.858771 8.777890 8.578493 5.238596 5.210597 37 H 9.129095 8.372574 9.263799 5.639256 6.806680 38 H 11.024704 9.101898 10.881013 7.023356 8.932361 39 H 9.441599 7.364028 9.483545 5.015669 8.082009 40 H 7.132764 6.461857 7.580625 2.761152 5.632131 41 H 3.363317 5.285649 4.228047 3.181217 4.520389 42 H 3.383823 7.987976 4.836146 6.933093 6.051104 43 H 2.132349 8.003798 4.109339 6.554703 4.561181 44 H 2.796548 5.157872 2.684939 3.642910 2.565388 45 H 4.097462 4.597674 3.787437 2.557343 3.027415 46 H 4.243296 7.408116 6.250044 2.659234 3.059987 47 H 4.430733 8.591760 6.841202 3.889458 2.515438 48 H 3.071872 7.889222 5.747741 3.759638 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.708827 2.456551 0.000000 39 H 6.282357 4.951177 4.297158 0.000000 40 H 4.743926 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819888 10.106361 7.360451 5.463425 42 H 11.090378 12.235033 13.914218 11.590674 9.507936 43 H 9.719735 11.143868 13.114567 11.545660 9.241602 44 H 6.058454 7.090663 9.037116 8.289146 6.108413 45 H 4.861899 5.513444 7.321455 6.658307 4.598210 46 H 5.801126 6.886457 8.469190 6.398329 4.060834 47 H 5.352424 6.962330 8.867703 7.551750 5.161280 48 H 6.692323 8.111156 9.929698 8.105125 5.719182 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969111 4.509653 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490886 6.389657 6.052984 4.763499 4.409062 47 H 4.893819 6.872697 5.986168 4.913116 4.827655 48 H 3.557318 5.134215 4.548548 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752478562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 4.60D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1101 309. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000116 0.000000387 0.000000024 2 9 0.000000302 0.000000814 0.000000452 3 9 -0.000000042 0.000000589 0.000000078 4 8 -0.000000045 0.000000049 -0.000000032 5 7 0.000000476 -0.000000039 0.000000419 6 7 0.000000332 -0.000000326 0.000000317 7 7 0.000000661 -0.000000192 0.000000565 8 7 -0.000000220 -0.000000054 -0.000000136 9 7 -0.000000480 -0.000001672 -0.000000826 10 6 0.000000555 -0.000000525 0.000000502 11 6 0.000000543 -0.000000114 0.000000579 12 6 0.000000344 0.000000139 0.000000335 13 6 0.000000051 0.000000293 0.000000121 14 6 -0.000000081 0.000000449 0.000000006 15 6 -0.000000294 0.000000627 -0.000000172 16 6 0.000000023 0.000000179 0.000000025 17 6 -0.000000144 -0.000000002 -0.000000094 18 6 -0.000000110 -0.000000137 -0.000000372 19 6 -0.000000485 -0.000001369 -0.000000762 20 6 -0.000000243 -0.000000506 -0.000000310 21 6 -0.000000193 -0.000000654 -0.000000333 22 6 -0.000000195 -0.000000977 -0.000000482 23 6 -0.000000349 -0.000001117 -0.000000574 24 6 -0.000000431 -0.000000954 -0.000000548 25 6 -0.000000338 -0.000000652 -0.000000481 26 6 0.000000087 0.000000492 0.000000204 27 6 0.000000031 0.000000444 0.000000094 28 6 0.000000035 0.000000643 0.000000174 29 6 0.000000149 0.000000905 0.000000330 30 6 0.000000237 0.000000951 0.000000427 31 6 0.000000173 0.000000775 0.000000372 32 1 0.000000584 -0.000000699 0.000000436 33 1 0.000000623 0.000000236 0.000000645 34 1 -0.000000100 -0.000000084 -0.000000104 35 1 0.000000020 0.000000649 0.000000154 36 1 -0.000000140 -0.000000061 -0.000000137 37 1 -0.000000103 -0.000000569 -0.000000240 38 1 -0.000000223 -0.000001097 -0.000000465 39 1 -0.000000508 -0.000001036 -0.000000696 40 1 -0.000000390 -0.000000499 -0.000000466 41 1 -0.000000074 0.000000249 -0.000000027 42 1 0.000000166 0.000001053 0.000000386 43 1 0.000000319 0.000001153 0.000000559 44 1 0.000000392 0.000000316 0.000000461 45 1 0.000000287 -0.000000023 0.000000278 46 1 -0.000000401 0.000000442 -0.000000308 47 1 -0.000000401 0.000000731 -0.000000246 48 1 -0.000000287 0.000000793 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001672 RMS 0.000000489 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 0.000000062 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 Trust test= 0.00D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.09131751D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 -0.00000 0.00000 0.00000 0.00000 2.26133 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12450 A11 2.15184 0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85609 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 -0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89689 A21 1.91592 0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88999 A33 1.92323 -0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 0.00000 0.00000 -0.00000 -0.00000 2.24488 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 0.00000 -0.00000 -0.00000 2.20662 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 -0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 -0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 -0.00000 0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 0.00000 0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11358 0.00000 0.00000 0.00001 0.00001 3.11359 D3 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25993 -0.00000 0.00000 0.00001 0.00001 1.25995 D6 -0.84858 0.00000 0.00000 0.00001 0.00001 -0.84857 D7 -2.94678 -0.00000 0.00000 0.00001 0.00001 -2.94676 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D11 -3.13520 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01443 D103 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.270543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977000 7.926791 6.671607 2 9 0 -1.995482 10.816274 2.821800 3 9 0 2.361806 9.384855 -0.060032 4 8 0 1.085300 8.420458 4.463564 5 7 0 1.126559 11.194126 5.091351 6 7 0 2.136203 10.915720 5.946945 7 7 0 2.712293 12.610443 4.572633 8 7 0 -0.491011 7.381817 6.489707 9 7 0 3.766933 4.254372 11.993146 10 6 0 3.059152 11.788229 5.596811 11 6 0 1.491617 12.203741 4.282781 12 6 0 -0.102535 10.427946 5.113342 13 6 0 -0.055459 9.191607 4.176693 14 6 0 -1.349963 8.337163 4.372012 15 6 0 -1.364779 7.114919 3.443284 16 6 0 -1.476348 7.878742 5.801884 17 6 0 -2.193019 7.230545 8.033394 18 6 0 -0.873607 7.014404 7.765435 19 6 0 2.984405 4.723125 11.280975 20 6 0 0.121743 6.432064 8.682922 21 6 0 -0.114277 6.373319 10.060597 22 6 0 0.817912 5.811731 10.914939 23 6 0 2.013770 5.303406 10.398931 24 6 0 2.264788 5.364240 9.025728 25 6 0 1.323478 5.925000 8.179346 26 6 0 0.066498 9.650690 2.727066 27 6 0 1.175803 9.299318 1.962197 28 6 0 1.278337 9.739990 0.654540 29 6 0 0.313171 10.529151 0.055914 30 6 0 -0.798744 10.887109 0.807602 31 6 0 -0.898475 10.445625 2.113504 32 1 0 4.014061 11.838700 6.100907 33 1 0 0.844469 12.606665 3.517213 34 1 0 0.922080 7.982253 5.321112 35 1 0 -2.207824 8.970830 4.138280 36 1 0 -2.743206 7.005244 8.934130 37 1 0 -1.027475 6.784455 10.475261 38 1 0 0.628476 5.772192 11.981182 39 1 0 3.192549 4.970414 8.627340 40 1 0 1.512888 5.967149 7.114051 41 1 0 1.952803 8.684043 2.394470 42 1 0 0.432525 10.852791 -0.970796 43 1 0 -1.588976 11.502852 0.395251 44 1 0 -0.928869 11.082245 4.836452 45 1 0 -0.243776 10.104482 6.143909 46 1 0 -0.480463 6.499500 3.616478 47 1 0 -2.253805 6.508262 3.627325 48 1 0 -1.373886 7.424013 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912586 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649886 4.233975 4.798171 0.000000 5 N 5.478310 3.878244 5.597861 2.844126 0.000000 6 N 5.966881 5.181432 6.203081 3.087255 1.352380 7 N 7.662267 5.333630 5.655868 4.496107 2.188510 8 N 2.551514 5.245233 7.419556 2.769258 4.370999 9 N 9.342701 12.664026 13.174799 9.013436 10.137383 10 C 7.245758 5.847624 6.185658 4.064753 2.084073 11 C 6.630786 4.027330 5.250083 3.809332 1.344015 12 C 4.116614 2.997534 5.824501 2.421399 1.448513 13 C 4.044720 2.870360 4.881634 1.406520 2.498769 14 C 2.846715 2.994302 5.875194 2.438406 3.848746 15 C 3.698711 3.805793 5.595826 2.957752 5.055970 16 C 1.735131 4.216574 7.166719 2.940510 4.274547 17 C 1.718676 6.329075 9.533679 4.990687 5.948546 18 C 2.540309 6.336588 8.793455 4.088600 5.349903 19 C 8.188290 11.553501 12.277532 7.984608 9.145321 20 C 3.985198 7.619494 9.496110 4.762892 6.048659 21 C 4.700395 8.699366 10.845620 6.079190 7.033724 22 C 6.072948 9.922678 11.644776 6.963993 7.935970 23 C 6.758911 10.192091 11.232509 6.768061 7.978605 24 C 6.291653 9.293185 9.936085 5.616493 7.124777 25 C 4.977404 7.977679 8.996448 4.482307 6.110498 26 C 5.272012 2.370511 3.620362 2.359419 3.015919 27 C 6.427141 3.618994 2.345918 2.652814 3.658460 28 C 7.589510 4.071031 1.345600 4.035727 4.671492 29 C 7.833574 3.614200 2.349418 4.946731 5.143872 30 C 6.920609 2.343969 3.605362 4.795836 4.706544 31 C 5.607235 1.357382 4.059425 3.682316 3.678123 32 H 8.031417 6.921886 6.834359 4.789875 3.126075 33 H 6.815793 3.428472 5.047678 4.298594 2.133718 34 H 4.126710 4.773930 5.744286 0.976757 3.226566 35 H 2.845943 2.276812 6.219225 3.354607 4.119406 36 H 2.454164 7.241797 10.612193 6.053615 6.876683 37 H 4.424179 8.704485 11.368452 6.578816 7.285022 38 H 6.770033 10.780640 12.690414 7.983519 8.781528 39 H 7.115363 9.736223 9.779972 5.803476 7.450243 40 H 4.918846 7.365194 7.991798 3.636844 5.617993 41 H 6.570410 4.507546 2.585150 2.259024 3.775760 42 H 8.865250 4.503370 2.589682 5.989544 6.111287 43 H 7.355777 2.554364 4.505760 5.762298 5.433489 44 H 4.185632 2.295044 6.138830 3.358724 2.074193 45 H 3.534305 3.822503 6.767260 2.725058 2.042798 46 H 4.195672 4.643418 5.469963 2.619017 5.176610 47 H 3.435533 4.390281 6.570788 3.937691 5.960500 48 H 4.593137 3.474832 4.882235 3.363346 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436813 6.424552 0.000000 9 N 9.142722 11.224981 7.628816 0.000000 10 C 1.317460 1.358414 5.728646 9.908231 0.000000 11 C 2.200894 1.318890 5.661474 11.305718 2.087221 12 C 2.438189 3.602627 3.365144 10.020853 3.475684 13 C 3.302989 4.416521 2.969021 10.004195 4.296508 14 C 4.613319 5.899415 2.476916 10.046565 5.731516 15 C 5.742063 6.935325 3.180472 10.373878 6.785917 16 C 4.721737 6.437761 1.300355 8.885931 5.991402 17 C 6.056067 8.061158 2.302756 7.749727 7.368495 18 C 5.252249 7.373487 1.381612 6.857545 6.554306 19 C 8.217028 10.357881 6.488714 1.157267 9.068131 20 C 5.625547 7.859885 2.467325 5.383988 6.844045 21 C 6.528415 8.775476 3.729645 4.825813 7.701772 22 C 7.243587 9.488731 4.874539 3.504942 8.308079 23 C 7.164721 9.371578 5.086821 2.591442 8.136714 24 C 6.349359 8.516911 4.253992 3.506254 7.325033 25 C 5.527334 7.722198 2.875685 4.827684 6.637733 26 C 4.031327 4.377954 4.429004 11.343443 4.664813 27 C 4.406058 4.487619 5.191669 11.523254 4.790835 28 C 5.488882 5.064304 6.537640 12.839357 5.638495 29 C 6.178765 5.521622 7.207365 13.921165 6.310882 30 C 5.918410 5.428878 6.683419 13.782416 6.215456 31 C 4.911775 4.875592 5.357621 12.558064 5.440480 32 H 2.098082 2.150770 6.349066 9.607371 1.080977 33 H 3.229779 2.145388 6.157781 12.253286 3.146329 34 H 3.235890 5.018489 1.929498 8.155140 4.373618 35 H 5.091604 6.135389 3.316869 10.938080 6.148665 36 H 6.929915 8.955635 3.345055 7.701089 8.226907 37 H 6.897959 9.097748 4.065621 5.629533 8.095526 38 H 8.071005 10.295173 5.830990 3.486234 9.102806 39 H 6.606591 8.662641 4.894175 3.488736 7.462205 40 H 5.122402 7.213233 2.531146 5.640913 6.211112 41 H 4.199297 4.553881 4.943580 10.726026 4.595102 42 H 7.124720 6.246302 8.280078 14.923847 7.134962 43 H 6.711407 6.097392 7.438471 14.688001 6.981602 44 H 3.264290 3.957657 4.076535 10.949368 4.120785 45 H 2.522142 4.181758 2.755650 9.193647 3.747486 46 H 5.637465 6.960715 3.005668 9.656580 6.664927 47 H 6.639163 7.924162 3.473294 10.550652 7.744962 48 H 6.092324 6.951996 4.187279 11.338646 6.995599 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387868 1.551793 0.000000 14 C 4.799267 2.544999 1.563319 0.000000 15 C 5.895750 3.918993 2.562195 1.535135 0.000000 16 C 5.460962 2.976557 2.526616 1.506870 2.481708 17 C 7.237149 4.808347 4.825876 3.916767 4.665669 18 C 6.682244 4.390947 4.276523 3.673135 4.351131 19 C 10.351945 8.950635 8.926306 8.920862 9.277148 20 C 7.385801 5.362767 5.287020 4.937536 5.489067 21 C 8.363964 6.396520 6.524304 6.143582 6.775143 22 C 9.235648 7.470956 7.588828 7.340802 7.892279 23 C 9.235506 7.660098 7.623389 7.539371 7.942115 24 C 8.358954 6.822909 6.598896 6.600133 6.884934 25 C 7.391488 5.631200 5.347282 5.240382 5.574309 26 C 3.311991 2.515356 1.525467 2.537236 2.998610 27 C 3.731022 3.582969 2.536060 3.621111 3.663301 28 C 4.390864 4.718157 3.805955 4.763978 4.653402 29 C 4.696743 5.075494 4.348072 5.118548 5.093797 30 C 4.365334 4.385765 3.844212 4.417136 4.636446 31 C 3.675496 3.103685 2.557339 3.122549 3.616540 32 H 3.130745 4.462272 5.222135 6.634952 7.636032 33 H 1.080389 2.862038 3.592687 4.875947 5.919926 34 H 4.384458 2.659778 1.930756 2.487756 3.083543 35 H 4.915126 2.739740 2.164000 1.091829 2.153636 36 H 8.160463 5.769441 5.885353 4.952580 5.662286 37 H 8.605887 6.548336 6.812573 6.305913 7.047814 38 H 10.068526 8.329324 8.548112 8.269991 8.869706 39 H 8.607520 7.279452 6.940914 7.076526 7.227903 40 H 6.849206 5.148896 4.635182 4.618620 4.803423 41 H 4.020782 3.828561 2.732591 3.865134 3.816872 42 H 5.526917 6.122379 5.430866 6.168570 6.056905 43 H 5.009410 5.062145 4.689651 5.088550 5.347403 44 H 2.724529 1.089772 2.184637 2.815759 4.227365 45 H 3.298830 1.089333 2.176866 2.736181 4.181808 46 H 6.072185 4.220915 2.782429 2.168840 1.091215 47 H 6.848087 4.711701 3.512104 2.171720 1.091911 48 H 5.883358 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738002 6.606031 5.700284 0.000000 20 C 3.598215 2.533295 1.473643 4.226722 0.000000 21 C 4.717857 3.027467 2.501069 3.716758 1.398980 22 C 5.973231 4.402504 3.771874 2.452088 2.418959 23 C 6.320294 5.196797 4.266118 1.434176 2.792547 24 C 5.541840 4.933545 3.763097 2.452553 2.418761 25 C 4.160344 3.753865 2.487027 3.717967 1.398167 26 C 3.869714 6.254570 5.763590 10.293903 6.770143 27 C 4.878026 7.244875 6.564943 10.538131 7.382435 28 C 6.127616 8.532005 7.913564 11.874372 8.759852 29 C 6.575958 8.988992 8.555618 12.916943 9.552384 30 C 5.869606 8.217453 7.963346 12.727861 9.094800 31 C 4.530670 6.859860 6.611975 11.483305 7.765744 32 H 6.776081 7.968528 7.066384 8.861416 7.144834 33 H 5.741008 7.650156 7.229976 11.269673 8.082857 34 H 2.448329 4.198259 3.183698 7.098948 3.787531 35 H 2.120210 4.266231 4.331742 9.798996 5.703156 36 H 3.489827 1.079255 2.204843 6.597065 2.932503 37 H 4.820726 2.742298 2.723914 4.581860 2.158091 38 H 6.859414 5.066819 4.644553 2.672308 3.401577 39 H 6.183864 5.870716 4.631889 2.673248 3.401376 40 H 3.783054 4.021829 2.686336 4.590884 2.147740 41 H 4.900822 7.148284 6.294724 9.783815 6.925953 42 H 7.639239 10.054332 9.631247 13.935236 10.622321 43 H 6.509880 8.772611 8.658956 13.615414 9.865340 44 H 3.390313 5.162761 5.012915 9.863264 6.125626 45 H 2.567125 3.953380 3.546070 8.109846 4.479603 46 H 2.769494 4.793373 4.199230 8.596821 5.102554 47 H 2.685398 4.465292 4.391478 9.444782 5.586421 48 H 3.436862 5.699108 5.407450 10.257603 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034584 9.074332 9.030408 7.929645 6.722212 27 C 8.706887 9.614726 9.372726 8.158688 7.075364 28 C 10.087009 10.996317 10.732068 9.497213 8.436758 29 C 10.841925 11.850200 11.712320 10.532933 9.391969 30 C 10.317980 11.425029 11.449085 10.364598 9.136135 31 C 8.964092 10.093771 10.177027 9.143607 7.884641 32 H 7.911556 8.349529 8.073676 7.316635 6.821363 33 H 9.087886 10.044809 10.102618 9.209438 8.161469 34 H 5.111304 6.001076 5.843992 4.730859 3.544420 35 H 6.797341 8.065860 8.394498 7.543135 6.170688 36 H 2.929082 4.246132 5.260295 5.270796 4.274873 37 H 1.083932 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388492 2.140879 1.082824 41 H 8.269328 9.062922 8.689293 7.422399 6.439966 42 H 11.918738 12.916328 12.750165 11.550406 10.430821 43 H 11.041094 12.200238 12.307986 11.270278 10.009343 44 H 7.080200 8.232713 8.543727 7.774641 6.545623 45 H 5.410989 6.505200 6.800886 6.088322 4.905850 46 H 6.455749 7.444887 7.324855 6.171321 4.940043 47 H 6.781061 7.939139 8.094351 7.132266 5.818767 48 H 7.837390 8.942174 8.944697 7.837447 6.554456 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635019 5.624331 6.446059 7.207874 7.217181 33 H 3.157112 3.669660 4.074428 4.071724 3.605415 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761572 4.036356 4.988123 5.044749 4.092804 36 H 7.308931 8.320412 9.602252 10.029062 9.213591 37 H 8.333463 9.146104 10.511827 11.152707 10.504652 38 H 10.049738 10.635800 12.019091 12.842900 12.371266 39 H 8.154166 8.199440 9.485705 10.614129 10.587068 40 H 5.908143 6.144801 7.484291 8.489315 8.325920 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736716 3.983693 4.915465 4.970123 4.035671 45 H 3.460783 4.488899 5.708139 6.128150 5.421869 46 H 3.319672 3.649499 4.729400 5.435582 5.219406 47 H 4.008632 4.724918 5.635383 5.959185 5.407618 48 H 2.672431 3.194768 3.928540 4.238831 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478661 0.000000 33 H 3.111004 4.160716 0.000000 34 H 4.435243 5.004059 4.964400 0.000000 35 H 2.826506 7.126601 4.787642 3.488936 0.000000 36 H 7.858765 8.777819 8.578480 5.238584 5.210599 37 H 9.129062 8.372422 9.263732 5.639214 6.806672 38 H 11.024682 9.101776 10.880967 7.023325 8.932356 39 H 9.441635 7.364177 9.483629 5.015710 8.082018 40 H 7.132803 6.461999 7.580712 2.761218 5.632140 41 H 3.363317 5.285671 4.227992 3.181216 4.520391 42 H 3.383823 7.988016 4.836115 6.933092 6.051106 43 H 2.132349 8.003832 4.109344 6.554703 4.561181 44 H 2.796543 5.157870 2.684954 3.642919 2.565394 45 H 4.097459 4.597666 3.787444 2.557357 3.027408 46 H 4.243297 7.408117 6.250021 2.659222 3.059987 47 H 4.430734 8.591759 6.841195 3.889449 2.515438 48 H 3.071872 7.889232 5.747726 3.759630 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316800 0.000000 38 H 4.708841 2.456553 0.000000 39 H 6.282343 4.951178 4.297158 0.000000 40 H 4.743908 4.291756 4.950673 2.470787 0.000000 41 H 8.224234 8.819845 10.106323 7.360481 5.463468 42 H 11.090377 12.234998 13.914188 11.590700 9.507967 43 H 9.719731 11.143838 13.114547 11.545693 9.241636 44 H 6.058442 7.090619 9.037098 8.289233 6.108505 45 H 4.861868 5.513381 7.321428 6.658409 4.598322 46 H 5.801138 6.886459 8.469179 6.398271 4.060771 47 H 5.352447 6.962355 8.867709 7.551682 5.161205 48 H 6.692336 8.111159 9.929690 8.105083 5.719140 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474224 5.969102 4.509647 0.000000 45 H 4.571750 7.185846 6.067295 1.770541 0.000000 46 H 3.490891 6.389661 6.052985 4.763502 4.409062 47 H 4.893823 6.872701 5.986169 4.913121 4.827651 48 H 3.557322 5.134219 4.548549 4.419581 4.743737 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724436 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754499696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000010 0.000019 -0.000024 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 464. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1109 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1362 252. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 0.000000298 0.000000020 2 9 0.000000255 0.000000843 0.000000484 3 9 -0.000000055 0.000000570 0.000000084 4 8 -0.000000059 0.000000072 -0.000000058 5 7 0.000000429 -0.000000146 0.000000428 6 7 0.000000547 -0.000000529 0.000000355 7 7 0.000000586 -0.000000375 0.000000600 8 7 -0.000000088 -0.000000019 -0.000000251 9 7 -0.000000427 -0.000001681 -0.000000761 10 6 0.000000520 -0.000000316 0.000000413 11 6 0.000000606 0.000000241 0.000000520 12 6 0.000000276 0.000000243 0.000000330 13 6 0.000000076 0.000000050 0.000000163 14 6 -0.000000060 0.000000564 0.000000008 15 6 -0.000000363 0.000000573 -0.000000200 16 6 -0.000000227 0.000000350 -0.000000197 17 6 -0.000000044 0.000000005 -0.000000155 18 6 -0.000000293 -0.000000290 0.000000143 19 6 -0.000000511 -0.000001371 -0.000000798 20 6 -0.000000250 -0.000000470 -0.000000434 21 6 -0.000000228 -0.000000732 -0.000000320 22 6 -0.000000407 -0.000000957 -0.000000419 23 6 -0.000000250 -0.000001152 -0.000000576 24 6 -0.000000349 -0.000000897 -0.000000621 25 6 -0.000000348 -0.000000546 -0.000000460 26 6 0.000000113 0.000000539 0.000000153 27 6 -0.000000043 0.000000444 0.000000142 28 6 0.000000082 0.000000651 0.000000093 29 6 0.000000129 0.000000886 0.000000369 30 6 0.000000200 0.000000979 0.000000470 31 6 0.000000283 0.000000741 0.000000266 32 1 0.000000551 -0.000000763 0.000000421 33 1 0.000000619 0.000000222 0.000000712 34 1 -0.000000088 -0.000000060 -0.000000138 35 1 0.000000069 0.000000612 0.000000195 36 1 -0.000000138 -0.000000047 -0.000000176 37 1 -0.000000109 -0.000000657 -0.000000241 38 1 -0.000000255 -0.000001157 -0.000000465 39 1 -0.000000460 -0.000000968 -0.000000695 40 1 -0.000000335 -0.000000462 -0.000000457 41 1 -0.000000082 0.000000222 -0.000000020 42 1 0.000000180 0.000001051 0.000000371 43 1 0.000000333 0.000001165 0.000000569 44 1 0.000000413 0.000000295 0.000000499 45 1 0.000000251 -0.000000012 0.000000299 46 1 -0.000000374 0.000000437 -0.000000300 47 1 -0.000000370 0.000000757 -0.000000248 48 1 -0.000000291 0.000000795 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001681 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000064 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= -8.64D-12 DEPred=-4.27D-11 R= 2.02D-01 Trust test= 2.02D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.04238586D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979430D-03 Quartic linear search produced a step of -0.42674. Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 -0.00000 0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 -0.00000 0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 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0.00000 0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 -0.00000 0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.929769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977004 7.926779 6.671602 2 9 0 -1.995475 10.816285 2.821809 3 9 0 2.361795 9.384847 -0.060040 4 8 0 1.085299 8.420448 4.463558 5 7 0 1.126571 11.194119 5.091348 6 7 0 2.136225 10.915703 5.946927 7 7 0 2.712299 12.610441 4.572626 8 7 0 -0.491012 7.381819 6.489709 9 7 0 3.766933 4.254393 11.993159 10 6 0 3.059170 11.788215 5.596791 11 6 0 1.491618 12.203743 4.282784 12 6 0 -0.102525 10.427940 5.113345 13 6 0 -0.055457 9.191604 4.176692 14 6 0 -1.349964 8.337165 4.372013 15 6 0 -1.364788 7.114922 3.443282 16 6 0 -1.476350 7.878742 5.801884 17 6 0 -2.193025 7.230532 8.033389 18 6 0 -0.873610 7.014400 7.765434 19 6 0 2.984405 4.723141 11.280985 20 6 0 0.121740 6.432064 8.682924 21 6 0 -0.114295 6.373292 10.060595 22 6 0 0.817894 5.811709 10.914940 23 6 0 2.013769 5.303416 10.398938 24 6 0 2.264803 5.364277 9.025739 25 6 0 1.323491 5.925031 8.179354 26 6 0 0.066498 9.650690 2.727066 27 6 0 1.175798 9.299313 1.962192 28 6 0 1.278330 9.739987 0.654536 29 6 0 0.313166 10.529154 0.055915 30 6 0 -0.798744 10.887117 0.807608 31 6 0 -0.898473 10.445631 2.113509 32 1 0 4.014085 11.838680 6.100875 33 1 0 0.844461 12.606676 3.517230 34 1 0 0.922081 7.982246 5.321108 35 1 0 -2.207823 8.970836 4.138284 36 1 0 -2.743213 7.005227 8.934123 37 1 0 -1.027507 6.784403 10.475255 38 1 0 0.628446 5.772149 11.981179 39 1 0 3.192576 4.970476 8.627356 40 1 0 1.512913 5.967200 7.114062 41 1 0 1.952796 8.684033 2.394462 42 1 0 0.432519 10.852795 -0.970795 43 1 0 -1.588974 11.502865 0.395261 44 1 0 -0.928859 11.082241 4.836462 45 1 0 -0.243760 10.104474 6.143912 46 1 0 -0.480474 6.499500 3.616473 47 1 0 -2.253816 6.508270 3.627324 48 1 0 -1.373896 7.424019 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912590 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649890 4.233975 4.798171 0.000000 5 N 5.478324 3.878239 5.597860 2.844129 0.000000 6 N 5.966902 5.181427 6.203068 3.087251 1.352380 7 N 7.662281 5.333619 5.655874 4.496117 2.188510 8 N 2.551514 5.245231 7.419558 2.769259 4.370998 9 N 9.342702 12.664020 13.174808 9.013437 10.137371 10 C 7.245778 5.847615 6.185648 4.064755 2.084073 11 C 6.630796 4.027321 5.250096 3.809343 1.344015 12 C 4.116625 2.997534 5.824503 2.421399 1.448513 13 C 4.044724 2.870360 4.881634 1.406520 2.498770 14 C 2.846715 2.994303 5.875192 2.438406 3.848747 15 C 3.698703 3.805795 5.595823 2.957751 5.055970 16 C 1.735131 4.216574 7.166719 2.940512 4.274551 17 C 1.718676 6.329077 9.533680 4.990691 5.948558 18 C 2.540310 6.336587 8.793458 4.088604 5.349908 19 C 8.188291 11.553495 12.277540 7.984609 9.145311 20 C 3.985199 7.619492 9.496115 4.762895 6.048659 21 C 4.700394 8.699371 10.845633 6.079203 7.033743 22 C 6.072947 9.922680 11.644790 6.964004 7.935984 23 C 6.758911 10.192087 11.232516 6.768063 7.978597 24 C 6.291655 9.293175 9.936084 5.616485 7.124750 25 C 4.977406 7.977668 8.996445 4.482297 6.110471 26 C 5.272015 2.370511 3.620362 2.359419 3.015917 27 C 6.427142 3.618994 2.345918 2.652814 3.658460 28 C 7.589510 4.071031 1.345600 4.035727 4.671491 29 C 7.833575 3.614200 2.349418 4.946731 5.143869 30 C 6.920610 2.343969 3.605362 4.795836 4.706540 31 C 5.607238 1.357382 4.059424 3.682316 3.678119 32 H 8.031440 6.921877 6.834343 4.789875 3.126075 33 H 6.815797 3.428462 5.047707 4.298610 2.133718 34 H 4.126715 4.773930 5.744286 0.976757 3.226567 35 H 2.845943 2.276813 6.219223 3.354607 4.119405 36 H 2.454163 7.241799 10.612194 6.053620 6.876697 37 H 4.424177 8.704497 11.368470 6.578836 7.285060 38 H 6.770031 10.780646 12.690431 7.983535 8.781552 39 H 7.115365 9.736207 9.779965 5.803459 7.450199 40 H 4.918850 7.365178 7.991787 3.636819 5.617946 41 H 6.570410 4.507546 2.585150 2.259024 3.775762 42 H 8.865250 4.503370 2.589682 5.989544 6.111284 43 H 7.355778 2.554363 4.505760 5.762298 5.433483 44 H 4.185640 2.295044 6.138834 3.358725 2.074192 45 H 3.534322 3.822505 6.767260 2.725056 2.042798 46 H 4.195665 4.643420 5.469961 2.619016 5.176611 47 H 3.435521 4.390283 6.570785 3.937690 5.960500 48 H 4.593130 3.474835 4.882231 3.363345 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436814 6.424554 0.000000 9 N 9.142711 11.224977 7.628817 0.000000 10 C 1.317460 1.358414 5.728649 9.908225 0.000000 11 C 2.200894 1.318890 5.661475 11.305711 2.087221 12 C 2.438189 3.602627 3.365138 10.020839 3.475684 13 C 3.302985 4.416524 2.969019 10.004192 4.296507 14 C 4.613320 5.899416 2.476917 10.046567 5.731517 15 C 5.742060 6.935328 3.180477 10.373889 6.785917 16 C 4.721743 6.437766 1.300355 8.885932 5.991409 17 C 6.056088 8.061172 2.302756 7.749727 7.368516 18 C 5.252260 7.373496 1.381613 6.857545 6.554318 19 C 8.217019 10.357878 6.488714 1.157267 9.068127 20 C 5.625553 7.859891 2.467325 5.383989 6.844054 21 C 6.528446 8.775505 3.729648 4.825812 7.701807 22 C 7.243611 9.488755 4.874541 3.504942 8.308108 23 C 7.164716 9.371578 5.086822 2.591442 8.136713 24 C 6.349326 8.516887 4.253991 3.506254 7.325004 25 C 5.527303 7.722175 2.875684 4.827685 6.637707 26 C 4.031318 4.377954 4.429004 11.343443 4.664806 27 C 4.406046 4.487624 5.191670 11.523258 4.790828 28 C 5.488869 5.064306 6.537642 12.839362 5.638484 29 C 6.178752 5.521618 7.207366 13.921168 6.310869 30 C 5.918399 5.428869 6.683419 13.782415 6.215444 31 C 4.911766 4.875585 5.357620 12.558062 5.440470 32 H 2.098082 2.150770 6.349071 9.607366 1.080977 33 H 3.229779 2.145388 6.157780 12.253279 3.146329 34 H 3.235887 5.018496 1.929501 8.155141 4.373620 35 H 5.091605 6.135387 3.316868 10.938080 6.148665 36 H 6.929941 8.955652 3.345055 7.701091 8.226932 37 H 6.898013 9.097796 4.065625 5.629532 8.095584 38 H 8.071044 10.295210 5.830993 3.486234 9.102851 39 H 6.606535 8.662597 4.894173 3.488737 7.462151 40 H 5.122343 7.213188 2.531142 5.640913 6.211058 41 H 4.199286 4.553891 4.943582 10.726033 4.595098 42 H 7.124707 6.246297 8.280079 14.923851 7.134948 43 H 6.711397 6.097380 7.438470 14.687999 6.981588 44 H 3.264292 3.957655 4.076526 10.949350 4.120785 45 H 2.522146 4.181758 2.755641 9.193627 3.747489 46 H 5.637462 6.960721 3.005675 9.656596 6.664927 47 H 6.639162 7.924165 3.473300 10.550667 7.744962 48 H 6.092319 6.951997 4.187284 11.338658 6.995595 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387873 1.551793 0.000000 14 C 4.799269 2.544999 1.563319 0.000000 15 C 5.895754 3.918993 2.562195 1.535135 0.000000 16 C 5.460965 2.976558 2.526617 1.506870 2.481707 17 C 7.237158 4.808354 4.825879 3.916767 4.665665 18 C 6.682248 4.390946 4.276524 3.673136 4.351133 19 C 10.351939 8.950623 8.926303 8.920864 9.277159 20 C 7.385803 5.362762 5.287020 4.937537 5.489072 21 C 8.363984 6.396530 6.524313 6.143585 6.775145 22 C 9.235664 7.470961 7.588834 7.340805 7.892283 23 C 9.235502 7.660087 7.623388 7.539373 7.942125 24 C 8.358931 6.822884 6.598885 6.600133 6.884948 25 C 7.391465 5.631175 5.347270 5.240382 5.574322 26 C 3.311995 2.515356 1.525467 2.537236 2.998610 27 C 3.731033 3.582970 2.536060 3.621110 3.663299 28 C 4.390874 4.718158 3.805955 4.763976 4.653400 29 C 4.696746 5.075494 4.348072 5.118547 5.093796 30 C 4.365331 4.385766 3.844213 4.417135 4.636446 31 C 3.675493 3.103685 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222132 6.634952 7.636031 33 H 1.080389 2.862037 3.592696 4.875949 5.919933 34 H 4.384465 2.659775 1.930755 2.487757 3.083545 35 H 4.915124 2.739741 2.164000 1.091829 2.153636 36 H 8.160473 5.769449 5.885357 4.952580 5.662281 37 H 8.605924 6.548361 6.812590 6.305918 7.047811 38 H 10.068553 8.329337 8.548123 8.269995 8.869708 39 H 8.607481 7.279415 6.940897 7.076525 7.227921 40 H 6.849165 5.148855 4.635160 4.618618 4.803442 41 H 4.020798 3.828562 2.732591 3.865133 3.816870 42 H 5.526921 6.122380 5.430866 6.168569 6.056904 43 H 5.009403 5.062145 4.689651 5.088550 5.347404 44 H 2.724525 1.089772 2.184637 2.815757 4.227364 45 H 3.298828 1.089333 2.176866 2.736182 4.181809 46 H 6.072192 4.220914 2.782429 2.168840 1.091215 47 H 6.848089 4.711702 3.512103 2.171720 1.091911 48 H 5.883362 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027465 2.501069 3.716758 1.398980 22 C 5.973233 4.402502 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933547 3.763098 2.452553 2.418762 25 C 4.160343 3.753868 2.487028 3.717968 1.398167 26 C 3.869714 6.254572 5.763591 10.293903 6.770144 27 C 4.878026 7.244877 6.564946 10.538135 7.382438 28 C 6.127616 8.532006 7.913567 11.874377 8.759855 29 C 6.575957 8.988993 8.555619 12.916946 9.552386 30 C 5.869606 8.217454 7.963347 12.727861 9.094800 31 C 4.530671 6.859862 6.611976 11.483303 7.765743 32 H 6.776089 7.968554 7.066399 8.861415 7.144846 33 H 5.741008 7.650159 7.229977 11.269666 8.082856 34 H 2.448332 4.198265 3.183703 7.098949 3.787534 35 H 2.120210 4.266230 4.331742 9.798996 5.703155 36 H 3.489827 1.079255 2.204843 6.597067 2.932503 37 H 4.820729 2.742293 2.723914 4.581859 2.158092 38 H 6.859416 5.066816 4.644553 2.672308 3.401577 39 H 6.183863 5.870719 4.631890 2.673248 3.401376 40 H 3.783054 4.021834 2.686337 4.590884 2.147741 41 H 4.900823 7.148286 6.294727 9.783822 6.925958 42 H 7.639238 10.054333 9.631249 13.935239 10.622323 43 H 6.509880 8.772611 8.658956 13.615412 9.865340 44 H 3.390309 5.162763 5.012910 9.863248 6.125617 45 H 2.567128 3.953390 3.546069 8.109828 4.479594 46 H 2.769494 4.793369 4.199233 8.596835 5.102562 47 H 2.685398 4.465285 4.391480 9.444795 5.586427 48 H 3.436861 5.699105 5.407452 10.257614 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034593 9.074340 9.030408 7.929638 6.722203 27 C 8.706898 9.614737 9.372730 8.158684 7.075358 28 C 10.087021 10.996328 10.732073 9.497209 8.436754 29 C 10.841935 11.850209 11.712323 10.532928 9.391963 30 C 10.317988 11.425036 11.449085 10.364591 9.136128 31 C 8.964099 10.093777 10.177026 9.143598 7.884633 32 H 7.911598 8.349565 8.073678 7.316605 6.821335 33 H 9.087900 10.044819 10.102613 9.209418 8.161450 34 H 5.111316 6.001086 5.843994 4.730851 3.544409 35 H 6.797343 8.065861 8.394498 7.543133 6.170685 36 H 2.929077 4.246129 5.260297 5.270800 4.274879 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269341 9.062935 8.689299 7.422396 6.439961 42 H 11.918747 12.916337 12.750168 11.550402 10.430817 43 H 11.041100 12.200242 12.307984 11.270271 10.009336 44 H 7.080204 8.232712 8.543712 7.774614 6.545596 45 H 5.410997 6.505201 6.800870 6.088290 4.905818 46 H 6.455752 7.444893 7.324868 6.171340 4.940060 47 H 6.781058 7.939140 8.094363 7.132287 5.818786 48 H 7.837392 8.942179 8.944707 7.837460 6.554468 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635010 5.624319 6.446043 7.207857 7.217165 33 H 3.157125 3.669684 4.074453 4.071741 3.605420 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092804 36 H 7.308934 8.320414 9.602254 10.029062 9.213592 37 H 8.333479 9.146122 10.511844 11.152722 10.504665 38 H 10.049750 10.635816 12.019107 12.842914 12.371276 39 H 8.154152 8.199429 9.485696 10.614118 10.587055 40 H 5.908126 6.144785 7.484278 8.489303 8.325906 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736718 3.983697 4.915469 4.970127 4.035675 45 H 3.460783 4.488899 5.708139 6.128151 5.421871 46 H 3.319672 3.649498 4.729399 5.435582 5.219406 47 H 4.008632 4.724916 5.635381 5.959184 5.407619 48 H 2.672431 3.194765 3.928538 4.238830 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478650 0.000000 33 H 3.111007 4.160716 0.000000 34 H 4.435242 5.004059 4.964409 0.000000 35 H 2.826505 7.126601 4.787639 3.488937 0.000000 36 H 7.858767 8.777850 8.578483 5.238590 5.210598 37 H 9.129076 8.372488 9.263760 5.639233 6.806676 38 H 11.024692 9.101831 10.880986 7.023340 8.932359 39 H 9.441621 7.364116 9.483596 5.015694 8.082014 40 H 7.132788 6.461941 7.580678 2.761191 5.632137 41 H 3.363317 5.285661 4.228019 3.181216 4.520390 42 H 3.383823 7.987998 4.836131 6.933093 6.051105 43 H 2.132349 8.003817 4.109342 6.554703 4.561181 44 H 2.796545 5.157871 2.684947 3.642915 2.565392 45 H 4.097461 4.597670 3.787440 2.557351 3.027412 46 H 4.243298 7.408115 6.250032 2.659225 3.059987 47 H 4.430734 8.591759 6.841199 3.889451 2.515438 48 H 3.071874 7.889227 5.747734 3.759632 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316787 0.000000 38 H 4.708835 2.456552 0.000000 39 H 6.282349 4.951177 4.297159 0.000000 40 H 4.743916 4.291756 4.950672 2.470786 0.000000 41 H 8.224236 8.819865 10.106341 7.360471 5.463451 42 H 11.090377 12.235013 13.914201 11.590691 9.507955 43 H 9.719731 11.143851 13.114555 11.545680 9.241622 44 H 6.058445 7.090637 9.037105 8.289196 6.108466 45 H 4.861880 5.513407 7.321439 6.658366 4.598274 46 H 5.801133 6.886458 8.469183 6.398294 4.060797 47 H 5.352438 6.962344 8.867706 7.551709 5.161235 48 H 6.692331 8.111157 9.929693 8.105099 5.719157 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474227 5.969106 4.509650 0.000000 45 H 4.571749 7.185847 6.067297 1.770541 0.000000 46 H 3.490888 6.389661 6.052986 4.763501 4.409061 47 H 4.893820 6.872700 5.986170 4.913120 4.827652 48 H 3.557319 5.134218 4.548551 4.419582 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752923955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000006 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2622. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2708 2643. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000095 0.000000363 -0.000000011 2 9 0.000000258 0.000000834 0.000000475 3 9 -0.000000035 0.000000582 0.000000070 4 8 -0.000000091 0.000000030 -0.000000042 5 7 0.000000390 -0.000000192 0.000000495 6 7 0.000000337 -0.000000300 0.000000277 7 7 0.000000820 -0.000000224 0.000000590 8 7 -0.000000205 -0.000000072 -0.000000127 9 7 -0.000000574 -0.000001615 -0.000000912 10 6 0.000000552 -0.000000461 0.000000469 11 6 0.000000485 -0.000000056 0.000000581 12 6 0.000000320 0.000000165 0.000000330 13 6 0.000000091 0.000000333 0.000000119 14 6 -0.000000059 0.000000454 0.000000008 15 6 -0.000000311 0.000000589 -0.000000204 16 6 -0.000000069 0.000000230 -0.000000025 17 6 -0.000000023 0.000000013 -0.000000115 18 6 -0.000000153 -0.000000188 -0.000000209 19 6 -0.000000104 -0.000001596 -0.000000417 20 6 -0.000000226 -0.000000486 -0.000000416 21 6 -0.000000183 -0.000000702 -0.000000389 22 6 -0.000000395 -0.000000897 -0.000000385 23 6 -0.000000527 -0.000001016 -0.000000691 24 6 -0.000000421 -0.000000917 -0.000000810 25 6 -0.000000399 -0.000000576 -0.000000433 26 6 0.000000124 0.000000475 0.000000206 27 6 -0.000000041 0.000000467 0.000000128 28 6 0.000000021 0.000000652 0.000000173 29 6 0.000000168 0.000000889 0.000000334 30 6 0.000000219 0.000000966 0.000000415 31 6 0.000000282 0.000000704 0.000000379 32 1 0.000000564 -0.000000705 0.000000431 33 1 0.000000604 0.000000241 0.000000619 34 1 -0.000000078 -0.000000067 -0.000000112 35 1 0.000000036 0.000000651 0.000000171 36 1 -0.000000153 -0.000000055 -0.000000134 37 1 -0.000000107 -0.000000569 -0.000000226 38 1 -0.000000199 -0.000001106 -0.000000454 39 1 -0.000000471 -0.000001059 -0.000000680 40 1 -0.000000380 -0.000000516 -0.000000444 41 1 -0.000000070 0.000000249 -0.000000030 42 1 0.000000166 0.000001053 0.000000383 43 1 0.000000310 0.000001160 0.000000553 44 1 0.000000428 0.000000291 0.000000482 45 1 0.000000295 0.000000006 0.000000246 46 1 -0.000000411 0.000000451 -0.000000310 47 1 -0.000000401 0.000000735 -0.000000244 48 1 -0.000000290 0.000000792 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001615 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000061 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -5.96D-11 DEPred=-2.93D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.29644002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 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0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11178 A5 2.26132 -0.00000 0.00000 0.00000 0.00000 2.26133 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85609 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 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0.01279 D29 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D30 0.91991 -0.00000 0.00000 -0.00001 -0.00001 0.91990 D31 3.03581 -0.00000 0.00000 -0.00001 -0.00001 3.03580 D32 -1.12895 -0.00000 0.00000 -0.00001 -0.00001 -1.12896 D33 3.04687 -0.00000 0.00000 -0.00001 -0.00001 3.04686 D34 -1.12041 -0.00000 0.00000 -0.00001 -0.00001 -1.12042 D35 0.99801 -0.00000 0.00000 -0.00001 -0.00001 0.99800 D36 -1.14584 -0.00000 0.00000 -0.00001 -0.00001 -1.14585 D37 0.97006 -0.00000 0.00000 -0.00001 -0.00001 0.97005 D38 3.08848 -0.00000 0.00000 -0.00001 -0.00001 3.08847 D39 -1.05190 -0.00000 0.00000 -0.00000 -0.00000 -1.05190 D40 1.07795 0.00000 0.00000 -0.00000 -0.00000 1.07795 D41 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D42 3.12062 -0.00000 0.00000 -0.00000 -0.00000 3.12062 D43 -1.03271 -0.00000 0.00000 -0.00000 -0.00000 -1.03271 D44 1.03260 -0.00000 0.00000 -0.00000 -0.00000 1.03260 D45 1.01067 0.00000 0.00000 -0.00000 -0.00000 1.01067 D46 3.14052 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.12619 D102 0.01443 0.00000 0.00000 0.00000 0.00000 0.01443 D103 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.877886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976994 7.926805 6.671612 2 9 0 -1.995488 10.816264 2.821792 3 9 0 2.361816 9.384864 -0.060025 4 8 0 1.085302 8.420467 4.463569 5 7 0 1.126549 11.194133 5.091354 6 7 0 2.136184 10.915735 5.946960 7 7 0 2.712287 12.610447 4.572638 8 7 0 -0.491010 7.381814 6.489705 9 7 0 3.766930 4.254351 11.993136 10 6 0 3.059136 11.788242 5.596827 11 6 0 1.491613 12.203741 4.282778 12 6 0 -0.102544 10.427951 5.113340 13 6 0 -0.055460 9.191610 4.176693 14 6 0 -1.349960 8.337160 4.372011 15 6 0 -1.364769 7.114914 3.443285 16 6 0 -1.476346 7.878743 5.801884 17 6 0 -2.193013 7.230559 8.033399 18 6 0 -0.873604 7.014408 7.765436 19 6 0 2.984403 4.723108 11.280967 20 6 0 0.121745 6.432064 8.682921 21 6 0 -0.114261 6.373343 10.060599 22 6 0 0.817926 5.811750 10.914939 23 6 0 2.013769 5.303395 10.398925 24 6 0 2.264774 5.364205 9.025718 25 6 0 1.323466 5.924971 8.179339 26 6 0 0.066499 9.650691 2.727065 27 6 0 1.175807 9.299324 1.962200 28 6 0 1.278343 9.739994 0.654543 29 6 0 0.313174 10.529149 0.055913 30 6 0 -0.798745 10.887102 0.807597 31 6 0 -0.898478 10.445620 2.113500 32 1 0 4.014040 11.838718 6.100932 33 1 0 0.844473 12.606657 3.517201 34 1 0 0.922081 7.982259 5.321115 35 1 0 -2.207824 8.970822 4.138276 36 1 0 -2.743198 7.005264 8.934138 37 1 0 -1.027447 6.784503 10.475266 38 1 0 0.628502 5.772230 11.981185 39 1 0 3.192523 4.970355 8.627326 40 1 0 1.512864 5.967102 7.114041 41 1 0 1.952810 8.684054 2.394477 42 1 0 0.432529 10.852788 -0.970798 43 1 0 -1.588980 11.502840 0.395243 44 1 0 -0.928878 11.082247 4.836444 45 1 0 -0.243789 10.104489 6.143907 46 1 0 -0.480451 6.499500 3.616483 47 1 0 -2.253792 6.508253 3.627326 48 1 0 -1.373874 7.424006 2.396780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912580 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649883 4.233975 4.798172 0.000000 5 N 5.478295 3.878249 5.597861 2.844123 0.000000 6 N 5.966860 5.181437 6.203092 3.087259 1.352380 7 N 7.662252 5.333638 5.655862 4.496098 2.188510 8 N 2.551514 5.245235 7.419555 2.769258 4.371002 9 N 9.342701 12.664033 13.174795 9.013437 10.137395 10 C 7.245739 5.847631 6.185666 4.064751 2.084073 11 C 6.630774 4.027338 5.250072 3.809322 1.344015 12 C 4.116601 2.997535 5.824500 2.421398 1.448513 13 C 4.044715 2.870360 4.881634 1.406520 2.498769 14 C 2.846716 2.994302 5.875195 2.438407 3.848746 15 C 3.698720 3.805792 5.595828 2.957752 5.055969 16 C 1.735131 4.216573 7.166720 2.940510 4.274544 17 C 1.718677 6.329072 9.533678 4.990684 5.948533 18 C 2.540309 6.336588 8.793454 4.088599 5.349899 19 C 8.188290 11.553507 12.277528 7.984608 9.145332 20 C 3.985198 7.619496 9.496107 4.762890 6.048660 21 C 4.700396 8.699362 10.845610 6.079180 7.033707 22 C 6.072949 9.922676 11.644766 6.963984 7.935959 23 C 6.758910 10.192096 11.232505 6.768061 7.978613 24 C 6.291651 9.293195 9.936088 5.616502 7.124804 25 C 4.977403 7.977689 8.996452 4.482318 6.110523 26 C 5.272009 2.370511 3.620362 2.359419 3.015921 27 C 6.427140 3.618994 2.345918 2.652815 3.658460 28 C 7.589510 4.071031 1.345600 4.035727 4.671493 29 C 7.833573 3.614200 2.349418 4.946731 5.143875 30 C 6.920606 2.343969 3.605362 4.795836 4.706548 31 C 5.607231 1.357382 4.059424 3.682316 3.678127 32 H 8.031395 6.921894 6.834372 4.789875 3.126075 33 H 6.815786 3.428481 5.047655 4.298581 2.133718 34 H 4.126706 4.773930 5.744285 0.976757 3.226567 35 H 2.845942 2.276812 6.219226 3.354607 4.119407 36 H 2.454164 7.241793 10.612193 6.053611 6.876667 37 H 4.424181 8.704474 11.368437 6.578799 7.284988 38 H 6.770034 10.780635 12.690399 7.983507 8.781506 39 H 7.115361 9.736239 9.779982 5.803493 7.450286 40 H 4.918843 7.365210 7.991811 3.636869 5.618038 41 H 6.570409 4.507546 2.585150 2.259024 3.775758 42 H 8.865250 4.503370 2.589682 5.989544 6.111290 43 H 7.355774 2.554363 4.505760 5.762298 5.433494 44 H 4.185622 2.295045 6.138826 3.358724 2.074193 45 H 3.534287 3.822502 6.767260 2.725059 2.042797 46 H 4.195681 4.643417 5.469965 2.619018 5.176608 47 H 3.435548 4.390280 6.570790 3.937692 5.960499 48 H 4.593145 3.474831 4.882237 3.363346 5.265615 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436814 6.424551 0.000000 9 N 9.142736 11.224990 7.628816 0.000000 10 C 1.317460 1.358414 5.728645 9.908242 0.000000 11 C 2.200894 1.318890 5.661476 11.305729 2.087221 12 C 2.438188 3.602627 3.365150 10.020867 3.475684 13 C 3.302992 4.416518 2.969022 10.004198 4.296509 14 C 4.613320 5.899414 2.476916 10.046564 5.731516 15 C 5.742065 6.935323 3.180466 10.373866 6.785917 16 C 4.721731 6.437757 1.300356 8.885931 5.991396 17 C 6.056047 8.061143 2.302756 7.749727 7.368476 18 C 5.252240 7.373480 1.381612 6.857545 6.554296 19 C 8.217039 10.357888 6.488713 1.157267 9.068139 20 C 5.625544 7.859882 2.467324 5.383988 6.844040 21 C 6.528389 8.775452 3.729643 4.825813 7.701743 22 C 7.243568 9.488713 4.874537 3.504943 8.308056 23 C 7.164729 9.371582 5.086820 2.591443 8.136718 24 C 6.349391 8.516936 4.253992 3.506254 7.325063 25 C 5.527364 7.722222 2.875687 4.827685 6.637761 26 C 4.031335 4.377955 4.429004 11.343445 4.664819 27 C 4.406067 4.487615 5.191669 11.523253 4.790841 28 C 5.488892 5.064302 6.537640 12.839355 5.638503 29 C 6.178775 5.521626 7.207365 13.921165 6.310892 30 C 5.918419 5.428885 6.683420 13.782418 6.215467 31 C 4.911782 4.875598 5.357622 12.558067 5.440488 32 H 2.098082 2.150770 6.349064 9.607380 1.080977 33 H 3.229779 2.145388 6.157783 12.253296 3.146329 34 H 3.235894 5.018484 1.929498 8.155141 4.373618 35 H 5.091604 6.135391 3.316869 10.938082 6.148666 36 H 6.929891 8.955617 3.345055 7.701089 8.226883 37 H 6.897913 9.097706 4.065617 5.629534 8.095476 38 H 8.070974 10.295141 5.830987 3.486235 9.102769 39 H 6.606645 8.662686 4.894177 3.488736 7.462258 40 H 5.122458 7.213278 2.531149 5.640913 6.211165 41 H 4.199306 4.553872 4.943580 10.726023 4.595105 42 H 7.124730 6.246306 8.280078 14.923846 7.134973 43 H 6.711416 6.097402 7.438472 14.688005 6.981612 44 H 3.264288 3.957660 4.076543 10.949384 4.120785 45 H 2.522139 4.181758 2.755658 9.193665 3.747484 46 H 5.637467 6.960709 3.005661 9.656565 6.664926 47 H 6.639164 7.924160 3.473287 10.550638 7.744961 48 H 6.092328 6.951995 4.187274 11.338634 6.995601 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387864 1.551793 0.000000 14 C 4.799266 2.544999 1.563319 0.000000 15 C 5.895747 3.918993 2.562196 1.535135 0.000000 16 C 5.460959 2.976556 2.526615 1.506870 2.481708 17 C 7.237139 4.808339 4.825872 3.916767 4.665673 18 C 6.682240 4.390947 4.276522 3.673134 4.351129 19 C 10.351954 8.950648 8.926309 8.920860 9.277138 20 C 7.385801 5.362772 5.287021 4.937535 5.489061 21 C 8.363946 6.396512 6.524297 6.143579 6.775141 22 C 9.235636 7.470953 7.588822 7.340799 7.892275 23 C 9.235512 7.660109 7.623392 7.539370 7.942106 24 C 8.358978 6.822933 6.598906 6.600133 6.884920 25 C 7.391510 5.631224 5.347293 5.240382 5.574295 26 C 3.311987 2.515356 1.525467 2.537236 2.998611 27 C 3.731013 3.582968 2.536060 3.621112 3.663303 28 C 4.390857 4.718156 3.805955 4.763978 4.653404 29 C 4.696740 5.075493 4.348072 5.118548 5.093799 30 C 4.365337 4.385765 3.844212 4.417136 4.636447 31 C 3.675499 3.103685 2.557339 3.122549 3.616540 32 H 3.130745 4.462272 5.222137 6.634951 7.636033 33 H 1.080389 2.862039 3.592681 4.875945 5.919921 34 H 4.384453 2.659781 1.930756 2.487755 3.083539 35 H 4.915128 2.739740 2.164000 1.091829 2.153637 36 H 8.160450 5.769431 5.885349 4.952581 5.662292 37 H 8.605854 6.548314 6.812559 6.305908 7.047816 38 H 10.068504 8.329313 8.548103 8.269988 8.869704 39 H 8.607559 7.279486 6.940931 7.076527 7.227885 40 H 6.849246 5.148934 4.635203 4.618622 4.803404 41 H 4.020769 3.828560 2.732591 3.865135 3.816874 42 H 5.526915 6.122379 5.430866 6.168570 6.056906 43 H 5.009416 5.062145 4.689651 5.088550 5.347404 44 H 2.724532 1.089772 2.184637 2.815761 4.227366 45 H 3.298831 1.089333 2.176866 2.736179 4.181807 46 H 6.072179 4.220915 2.782429 2.168840 1.091215 47 H 6.848085 4.711702 3.512104 2.171720 1.091911 48 H 5.883356 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606031 5.700284 0.000000 20 C 3.598215 2.533295 1.473643 4.226723 0.000000 21 C 4.717856 3.027469 2.501068 3.716759 1.398980 22 C 5.973230 4.402505 3.771874 2.452089 2.418959 23 C 6.320293 5.196797 4.266117 1.434176 2.792547 24 C 5.541840 4.933543 3.763097 2.452553 2.418761 25 C 4.160344 3.753862 2.487027 3.717968 1.398167 26 C 3.869713 6.254567 5.763589 10.293905 6.770143 27 C 4.878026 7.244874 6.564942 10.538130 7.382433 28 C 6.127617 8.532004 7.913563 11.874370 8.759850 29 C 6.575958 8.988991 8.555617 12.916943 9.552383 30 C 5.869605 8.217451 7.963345 12.727863 9.094800 31 C 4.530670 6.859858 6.611975 11.483308 7.765744 32 H 6.776074 7.968505 7.066371 8.861423 7.144826 33 H 5.741006 7.650151 7.229975 11.269682 8.082859 34 H 2.448328 4.198256 3.183696 7.098949 3.787530 35 H 2.120210 4.266231 4.331742 9.798997 5.703156 36 H 3.489827 1.079255 2.204843 6.597065 2.932502 37 H 4.820723 2.742303 2.723914 4.581861 2.158091 38 H 6.859412 5.066822 4.644553 2.672309 3.401577 39 H 6.183865 5.870713 4.631889 2.673248 3.401376 40 H 3.783055 4.021825 2.686335 4.590885 2.147740 41 H 4.900823 7.148282 6.294722 9.783813 6.925950 42 H 7.639239 10.054331 9.631247 13.935235 10.622320 43 H 6.509879 8.772609 8.658956 13.615417 9.865341 44 H 3.390314 5.162757 5.012919 9.863280 6.125634 45 H 2.567123 3.953369 3.546071 8.109863 4.479611 46 H 2.769494 4.793377 4.199227 8.596807 5.102547 47 H 2.685399 4.465299 4.391476 9.444769 5.586414 48 H 3.436862 5.699112 5.407448 10.257592 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034576 9.074326 9.030409 7.929654 6.722220 27 C 8.706877 9.614717 9.372724 8.158694 7.075371 28 C 10.087000 10.996309 10.732066 9.497218 8.436764 29 C 10.841918 11.850193 11.712319 10.532938 9.391975 30 C 10.317974 11.425025 11.449087 10.364605 9.136142 31 C 8.964085 10.093767 10.177029 9.143615 7.884650 32 H 7.911521 8.349500 8.073678 7.316667 6.821391 33 H 9.087874 10.044800 10.102625 9.209459 8.161489 34 H 5.111294 6.001069 5.843993 4.730868 3.544430 35 H 6.797340 8.065859 8.394499 7.543137 6.170690 36 H 2.929087 4.246135 5.260295 5.270792 4.274869 37 H 1.083932 2.131892 3.383564 3.867449 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867489 3.402915 2.153819 1.083767 2.146010 40 H 3.390395 3.867028 3.388492 2.140879 1.082824 41 H 8.269317 9.062912 8.689290 7.422404 6.439972 42 H 11.918730 12.916321 12.750164 11.550411 10.430827 43 H 11.041089 12.200234 12.307988 11.270286 10.009351 44 H 7.080196 8.232713 8.543740 7.774666 6.545647 45 H 5.410980 6.505198 6.800901 6.088351 4.905878 46 H 6.455745 7.444881 7.324843 6.171303 4.940025 47 H 6.781062 7.939136 8.094338 7.132246 5.818746 48 H 7.837387 8.942169 8.944688 7.837433 6.554444 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635027 5.624340 6.446072 7.207888 7.217193 33 H 3.157102 3.669641 4.074409 4.071711 3.605411 34 H 3.200747 3.616814 4.999345 5.880457 5.636595 35 H 2.761572 4.036357 4.988123 5.044749 4.092804 36 H 7.308928 8.320410 9.602251 10.029060 9.213589 37 H 8.333449 9.146089 10.511812 11.152693 10.504639 38 H 10.049728 10.635788 12.019079 12.842890 12.371257 39 H 8.154180 8.199452 9.485716 10.614140 10.587080 40 H 5.908160 6.144817 7.484305 8.489329 8.325933 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736715 3.983691 4.915462 4.970120 4.035669 45 H 3.460783 4.488899 5.708139 6.128149 5.421868 46 H 3.319672 3.649501 4.729402 5.435584 5.219406 47 H 4.008632 4.724920 5.635385 5.959187 5.407619 48 H 2.672431 3.194769 3.928543 4.238833 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478671 0.000000 33 H 3.111002 4.160716 0.000000 34 H 4.435243 5.004059 4.964393 0.000000 35 H 2.826505 7.126601 4.787645 3.488936 0.000000 36 H 7.858762 8.777791 8.578473 5.238580 5.210599 37 H 9.129050 8.372364 9.263706 5.639198 6.806668 38 H 11.024674 9.101732 10.880950 7.023314 8.932355 39 H 9.441649 7.364236 9.483661 5.015726 8.082021 40 H 7.132819 6.462055 7.580746 2.761243 5.632143 41 H 3.363317 5.285678 4.227971 3.181215 4.520392 42 H 3.383823 7.988031 4.836102 6.933092 6.051107 43 H 2.132349 8.003845 4.109346 6.554703 4.561181 44 H 2.796542 5.157870 2.684959 3.642922 2.565396 45 H 4.097459 4.597664 3.787446 2.557362 3.027406 46 H 4.243297 7.408117 6.250012 2.659218 3.059987 47 H 4.430734 8.591758 6.841192 3.889445 2.515438 48 H 3.071873 7.889237 5.747720 3.759626 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.708846 2.456553 0.000000 39 H 6.282338 4.951178 4.297159 0.000000 40 H 4.743902 4.291756 4.950673 2.470787 0.000000 41 H 8.224232 8.819829 10.106309 7.360493 5.463485 42 H 11.090376 12.234985 13.914177 11.590710 9.507979 43 H 9.719729 11.143827 13.114540 11.545705 9.241649 44 H 6.058435 7.090602 9.037092 8.289267 6.108540 45 H 4.861854 5.513357 7.321419 6.658449 4.598365 46 H 5.801144 6.886461 8.469175 6.398247 4.060747 47 H 5.352456 6.962365 8.867711 7.551654 5.161175 48 H 6.692341 8.111160 9.929687 8.105066 5.719124 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474222 5.969099 4.509645 0.000000 45 H 4.571751 7.185846 6.067294 1.770541 0.000000 46 H 3.490893 6.389663 6.052985 4.763503 4.409062 47 H 4.893825 6.872703 5.986170 4.913123 4.827649 48 H 3.557324 5.134221 4.548550 4.419583 4.743737 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772171 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724436 0.0654636 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754938504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000009 0.000016 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2368 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3039 2473. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000045 0.000000295 0.000000072 2 9 0.000000302 0.000000824 0.000000471 3 9 -0.000000071 0.000000569 0.000000098 4 8 -0.000000004 0.000000071 -0.000000069 5 7 0.000000512 0.000000046 0.000000367 6 7 0.000000582 -0.000000634 0.000000395 7 7 0.000000383 -0.000000384 0.000000620 8 7 -0.000000064 0.000000006 -0.000000304 9 7 -0.000000399 -0.000001693 -0.000000731 10 6 0.000000528 -0.000000330 0.000000380 11 6 0.000000693 0.000000225 0.000000475 12 6 0.000000286 0.000000231 0.000000343 13 6 0.000000043 -0.000000033 0.000000196 14 6 -0.000000083 0.000000541 -0.000000004 15 6 -0.000000353 0.000000608 -0.000000177 16 6 -0.000000130 0.000000302 -0.000000096 17 6 -0.000000165 0.000000018 -0.000000141 18 6 -0.000000296 -0.000000236 -0.000000011 19 6 -0.000000726 -0.000001246 -0.000000991 20 6 -0.000000251 -0.000000490 -0.000000305 21 6 -0.000000246 -0.000000727 -0.000000305 22 6 -0.000000289 -0.000001015 -0.000000496 23 6 -0.000000159 -0.000001198 -0.000000549 24 6 -0.000000325 -0.000000920 -0.000000414 25 6 -0.000000297 -0.000000566 -0.000000482 26 6 0.000000079 0.000000567 0.000000165 27 6 0.000000056 0.000000402 0.000000084 28 6 0.000000104 0.000000643 0.000000068 29 6 0.000000105 0.000000897 0.000000379 30 6 0.000000221 0.000000964 0.000000483 31 6 0.000000147 0.000000844 0.000000229 32 1 0.000000576 -0.000000773 0.000000431 33 1 0.000000633 0.000000213 0.000000748 34 1 -0.000000121 -0.000000066 -0.000000113 35 1 0.000000059 0.000000636 0.000000177 36 1 -0.000000135 -0.000000045 -0.000000186 37 1 -0.000000099 -0.000000677 -0.000000254 38 1 -0.000000267 -0.000001165 -0.000000459 39 1 -0.000000482 -0.000000941 -0.000000692 40 1 -0.000000335 -0.000000443 -0.000000477 41 1 -0.000000080 0.000000213 -0.000000015 42 1 0.000000181 0.000001047 0.000000375 43 1 0.000000350 0.000001155 0.000000580 44 1 0.000000374 0.000000315 0.000000468 45 1 0.000000241 -0.000000040 0.000000343 46 1 -0.000000368 0.000000432 -0.000000297 47 1 -0.000000376 0.000000758 -0.000000244 48 1 -0.000000293 0.000000801 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001693 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000087 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 1.21D-10 DEPred=-2.88D-11 R=-4.19D+00 Trust test=-4.19D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.91146847D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35955 0.64045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 -0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 -0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 -0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 0.00000 2.57680 R30 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 0.00000 2.78478 R32 2.71020 -0.00000 -0.00000 0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 -0.00000 0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 -0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26133 -0.00000 -0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 0.00000 -0.00000 -0.00000 -0.00000 1.89860 A17 1.85609 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 -0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 -0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 -0.00000 0.00000 -0.00000 1.92458 A23 1.86918 0.00000 -0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 -0.00000 0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 -0.00000 0.00000 -0.00000 1.94719 A28 1.93294 0.00000 0.00000 -0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 -0.00000 0.00000 1.88247 A30 1.90821 -0.00000 -0.00000 0.00000 -0.00000 1.90821 A31 1.90179 0.00000 -0.00000 0.00000 -0.00000 1.90179 A32 1.88999 -0.00000 -0.00000 -0.00000 -0.00000 1.88999 A33 1.92323 -0.00000 -0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 -0.00000 0.00000 -0.00000 1.92649 A35 1.93344 0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 -0.00000 0.00000 1.89518 A38 1.88832 0.00000 -0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 -0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 -0.00000 0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 -0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10984 A44 2.24488 0.00000 0.00000 0.00000 0.00000 2.24488 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 -0.00000 0.00000 2.08625 A47 2.20662 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 -0.00000 0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 0.00000 0.00000 -0.00000 0.00000 2.08974 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3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 -0.00000 0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.788638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976999 7.926792 6.671607 2 9 0 -1.995480 10.816275 2.821802 3 9 0 2.361805 9.384855 -0.060033 4 8 0 1.085301 8.420455 4.463563 5 7 0 1.126562 11.194125 5.091349 6 7 0 2.136210 10.915716 5.946936 7 7 0 2.712290 12.610448 4.572629 8 7 0 -0.491011 7.381816 6.489708 9 7 0 3.766931 4.254373 11.993149 10 6 0 3.059156 11.788229 5.596801 11 6 0 1.491612 12.203746 4.282782 12 6 0 -0.102532 10.427944 5.113343 13 6 0 -0.055457 9.191606 4.176693 14 6 0 -1.349962 8.337163 4.372013 15 6 0 -1.364780 7.114918 3.443284 16 6 0 -1.476348 7.878742 5.801885 17 6 0 -2.193019 7.230546 8.033394 18 6 0 -0.873607 7.014404 7.765435 19 6 0 2.984403 4.723125 11.280977 20 6 0 0.121742 6.432064 8.682923 21 6 0 -0.114282 6.373312 10.060598 22 6 0 0.817907 5.811725 10.914940 23 6 0 2.013768 5.303406 10.398933 24 6 0 2.264791 5.364247 9.025731 25 6 0 1.323480 5.925006 8.179348 26 6 0 0.066499 9.650690 2.727066 27 6 0 1.175803 9.299317 1.962196 28 6 0 1.278337 9.739990 0.654540 29 6 0 0.313171 10.529152 0.055915 30 6 0 -0.798743 10.887110 0.807604 31 6 0 -0.898474 10.445626 2.113506 32 1 0 4.014068 11.838699 6.100892 33 1 0 0.844459 12.606672 3.517221 34 1 0 0.922081 7.982250 5.321111 35 1 0 -2.207823 8.970830 4.138281 36 1 0 -2.743207 7.005246 8.934130 37 1 0 -1.027482 6.784443 10.475260 38 1 0 0.628469 5.772181 11.981182 39 1 0 3.192553 4.970425 8.627344 40 1 0 1.512893 5.967159 7.114054 41 1 0 1.952803 8.684041 2.394468 42 1 0 0.432525 10.852793 -0.970796 43 1 0 -1.588975 11.502854 0.395254 44 1 0 -0.928867 11.082242 4.836456 45 1 0 -0.243770 10.104479 6.143910 46 1 0 -0.480465 6.499499 3.616477 47 1 0 -2.253806 6.508263 3.627325 48 1 0 -1.373887 7.424013 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912585 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649887 4.233975 4.798171 0.000000 5 N 5.478311 3.878242 5.597859 2.844128 0.000000 6 N 5.966886 5.181430 6.203073 3.087254 1.352380 7 N 7.662268 5.333624 5.655868 4.496113 2.188510 8 N 2.551514 5.245233 7.419557 2.769259 4.371001 9 N 9.342702 12.664026 13.174803 9.013437 10.137384 10 C 7.245762 5.847620 6.185651 4.064755 2.084073 11 C 6.630785 4.027325 5.250088 3.809338 1.344015 12 C 4.116614 2.997535 5.824501 2.421399 1.448513 13 C 4.044720 2.870360 4.881634 1.406520 2.498770 14 C 2.846715 2.994302 5.875194 2.438406 3.848747 15 C 3.698711 3.805794 5.595827 2.957751 5.055970 16 C 1.735131 4.216573 7.166720 2.940511 4.274548 17 C 1.718676 6.329074 9.533679 4.990688 5.948547 18 C 2.540309 6.336587 8.793457 4.088602 5.349905 19 C 8.188291 11.553500 12.277535 7.984609 9.145322 20 C 3.985198 7.619494 9.496112 4.762893 6.048661 21 C 4.700395 8.699367 10.845624 6.079193 7.033730 22 C 6.072948 9.922679 11.644780 6.963996 7.935976 23 C 6.758911 10.192091 11.232512 6.768062 7.978606 24 C 6.291653 9.293183 9.936086 5.616492 7.124774 25 C 4.977405 7.977676 8.996448 4.482305 6.110494 26 C 5.272012 2.370511 3.620362 2.359419 3.015918 27 C 6.427141 3.618994 2.345918 2.652814 3.658459 28 C 7.589510 4.071031 1.345600 4.035727 4.671490 29 C 7.833574 3.614200 2.349418 4.946731 5.143870 30 C 6.920608 2.343969 3.605362 4.795836 4.706541 31 C 5.607235 1.357382 4.059424 3.682316 3.678121 32 H 8.031423 6.921882 6.834349 4.789876 3.126075 33 H 6.815789 3.428467 5.047692 4.298602 2.133718 34 H 4.126711 4.773930 5.744286 0.976757 3.226569 35 H 2.845943 2.276812 6.219225 3.354607 4.119405 36 H 2.454164 7.241795 10.612194 6.053616 6.876684 37 H 4.424178 8.704488 11.368457 6.578822 7.285032 38 H 6.770032 10.780642 12.690419 7.983524 8.781536 39 H 7.115364 9.736220 9.779972 5.803473 7.450237 40 H 4.918847 7.365190 7.991797 3.636839 5.617985 41 H 6.570410 4.507546 2.585150 2.259024 3.775760 42 H 8.865250 4.503370 2.589682 5.989544 6.111284 43 H 7.355776 2.554363 4.505760 5.762298 5.433485 44 H 4.185629 2.295045 6.138831 3.358725 2.074193 45 H 3.534307 3.822505 6.767259 2.725057 2.042798 46 H 4.195673 4.643418 5.469964 2.619017 5.176610 47 H 3.435533 4.390282 6.570788 3.937691 5.960500 48 H 4.593137 3.474833 4.882235 3.363346 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424556 0.000000 9 N 9.142726 11.224989 7.628817 0.000000 10 C 1.317460 1.358414 5.728651 9.908239 0.000000 11 C 2.200894 1.318890 5.661477 11.305723 2.087221 12 C 2.438189 3.602627 3.365143 10.020851 3.475684 13 C 3.302988 4.416523 2.969021 10.004195 4.296507 14 C 4.613320 5.899416 2.476917 10.046566 5.731517 15 C 5.742062 6.935327 3.180473 10.373880 6.785918 16 C 4.721740 6.437763 1.300355 8.885932 5.991406 17 C 6.056073 8.061160 2.302756 7.749727 7.368501 18 C 5.252255 7.373492 1.381612 6.857545 6.554312 19 C 8.217032 10.357889 6.488714 1.157267 9.068139 20 C 5.625553 7.859891 2.467325 5.383989 6.844053 21 C 6.528427 8.775487 3.729646 4.825813 7.701786 22 C 7.243598 9.488743 4.874539 3.504943 8.308093 23 C 7.164726 9.371586 5.086821 2.591443 8.136722 24 C 6.349356 8.516913 4.253991 3.506254 7.325034 25 C 5.527331 7.722199 2.875685 4.827685 6.637734 26 C 4.031322 4.377954 4.429004 11.343445 4.664810 27 C 4.406051 4.487621 5.191670 11.523256 4.790830 28 C 5.488874 5.064304 6.537642 12.839360 5.638488 29 C 6.178757 5.521619 7.207366 13.921167 6.310874 30 C 5.918404 5.428873 6.683419 13.782417 6.215449 31 C 4.911770 4.875588 5.357621 12.558064 5.440475 32 H 2.098082 2.150770 6.349072 9.607381 1.080977 33 H 3.229779 2.145388 6.157782 12.253290 3.146329 34 H 3.235891 5.018495 1.929500 8.155141 4.373622 35 H 5.091605 6.135388 3.316868 10.938081 6.148665 36 H 6.929922 8.955637 3.345055 7.701090 8.226913 37 H 6.897977 9.097763 4.065622 5.629533 8.095545 38 H 8.071020 10.295187 5.830991 3.486234 9.102824 39 H 6.606583 8.662640 4.894175 3.488737 7.462201 40 H 5.122392 7.213229 2.531145 5.640913 6.211106 41 H 4.199290 4.553885 4.943582 10.726029 4.595099 42 H 7.124712 6.246298 8.280079 14.923849 7.134953 43 H 6.711402 6.097385 7.438471 14.688002 6.981594 44 H 3.264291 3.957656 4.076532 10.949364 4.120785 45 H 2.522144 4.181758 2.755649 9.193643 3.747488 46 H 5.637464 6.960719 3.005669 9.656583 6.664928 47 H 6.639163 7.924164 3.473294 10.550654 7.744963 48 H 6.092322 6.951997 4.187280 11.338648 6.995598 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387871 1.551793 0.000000 14 C 4.799268 2.544999 1.563319 0.000000 15 C 5.895753 3.918993 2.562195 1.535135 0.000000 16 C 5.460963 2.976556 2.526616 1.506870 2.481708 17 C 7.237149 4.808346 4.825876 3.916767 4.665669 18 C 6.682246 4.390946 4.276523 3.673135 4.351132 19 C 10.351949 8.950634 8.926306 8.920863 9.277150 20 C 7.385804 5.362766 5.287021 4.937536 5.489068 21 C 8.363971 6.396523 6.524307 6.143583 6.775144 22 C 9.235655 7.470958 7.588830 7.340803 7.892280 23 C 9.235510 7.660096 7.623389 7.539372 7.942117 24 C 8.358954 6.822904 6.598894 6.600133 6.884936 25 C 7.391487 5.631194 5.347279 5.240382 5.574311 26 C 3.311993 2.515356 1.525467 2.537236 2.998611 27 C 3.731027 3.582969 2.536060 3.621111 3.663302 28 C 4.390868 4.718157 3.805955 4.763978 4.653403 29 C 4.696743 5.075494 4.348072 5.118548 5.093798 30 C 4.365332 4.385765 3.844213 4.417136 4.636447 31 C 3.675494 3.103685 2.557339 3.122549 3.616540 32 H 3.130745 4.462273 5.222134 6.634953 7.636032 33 H 1.080389 2.862037 3.592692 4.875948 5.919930 34 H 4.384463 2.659778 1.930755 2.487757 3.083543 35 H 4.915124 2.739740 2.164000 1.091829 2.153637 36 H 8.160462 5.769440 5.885353 4.952580 5.662286 37 H 8.605897 6.548342 6.812578 6.305915 7.047814 38 H 10.068535 8.329328 8.548115 8.269993 8.869707 39 H 8.607517 7.279444 6.940911 7.076526 7.227906 40 H 6.849202 5.148887 4.635177 4.618619 4.803427 41 H 4.020789 3.828561 2.732591 3.865134 3.816873 42 H 5.526918 6.122379 5.430866 6.168570 6.056905 43 H 5.009406 5.062145 4.689651 5.088550 5.347404 44 H 2.724527 1.089772 2.184637 2.815757 4.227364 45 H 3.298829 1.089333 2.176866 2.736182 4.181808 46 H 6.072189 4.220914 2.782429 2.168840 1.091215 47 H 6.848088 4.711701 3.512104 2.171720 1.091911 48 H 5.883361 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717858 3.027466 2.501068 3.716758 1.398980 22 C 5.973232 4.402503 3.771874 2.452089 2.418959 23 C 6.320294 5.196797 4.266118 1.434176 2.792547 24 C 5.541840 4.933546 3.763098 2.452553 2.418761 25 C 4.160344 3.753866 2.487028 3.717968 1.398167 26 C 3.869714 6.254570 5.763590 10.293904 6.770144 27 C 4.878027 7.244876 6.564945 10.538134 7.382436 28 C 6.127617 8.532005 7.913565 11.874375 8.759853 29 C 6.575958 8.988992 8.555618 12.916945 9.552385 30 C 5.869605 8.217452 7.963346 12.727862 9.094800 31 C 4.530670 6.859860 6.611975 11.483305 7.765744 32 H 6.776085 7.968536 7.066392 8.861427 7.144843 33 H 5.741007 7.650153 7.229976 11.269676 8.082858 34 H 2.448330 4.198261 3.183700 7.098949 3.787533 35 H 2.120210 4.266230 4.331742 9.798996 5.703156 36 H 3.489827 1.079255 2.204843 6.597066 2.932503 37 H 4.820727 2.742297 2.723914 4.581860 2.158091 38 H 6.859415 5.066818 4.644553 2.672308 3.401577 39 H 6.183864 5.870717 4.631889 2.673248 3.401376 40 H 3.783054 4.021830 2.686336 4.590884 2.147740 41 H 4.900823 7.148285 6.294726 9.783818 6.925955 42 H 7.639239 10.054332 9.631248 13.935238 10.622322 43 H 6.509879 8.772610 8.658956 13.615414 9.865340 44 H 3.390310 5.162757 5.012912 9.863261 6.125622 45 H 2.567126 3.953380 3.546069 8.109842 4.479601 46 H 2.769495 4.793374 4.199231 8.596824 5.102556 47 H 2.685398 4.465292 4.391479 9.444784 5.586422 48 H 3.436862 5.699108 5.407451 10.257605 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034586 9.074335 9.030409 7.929644 6.722210 27 C 8.706890 9.614729 9.372728 8.158688 7.075364 28 C 10.087013 10.996321 10.732070 9.497213 8.436758 29 C 10.841928 11.850203 11.712322 10.532932 9.391968 30 C 10.317982 11.425031 11.449086 10.364597 9.136134 31 C 8.964093 10.093773 10.177028 9.143605 7.884639 32 H 7.911573 8.349546 8.073686 7.316637 6.821364 33 H 9.087890 10.044813 10.102621 9.209438 8.161468 34 H 5.111307 6.001079 5.843994 4.730858 3.544418 35 H 6.797342 8.065860 8.394498 7.543135 6.170687 36 H 2.929081 4.246131 5.260296 5.270797 4.274875 37 H 1.083932 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867489 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388492 2.140879 1.082823 41 H 8.269332 9.062926 8.689296 7.422399 6.439966 42 H 11.918741 12.916331 12.750167 11.550406 10.430821 43 H 11.041096 12.200239 12.307986 11.270277 10.009342 44 H 7.080200 8.232712 8.543723 7.774635 6.545616 45 H 5.410990 6.505200 6.800883 6.088314 4.905842 46 H 6.455750 7.444888 7.324858 6.171325 4.940046 47 H 6.781060 7.939138 8.094352 7.132270 5.818770 48 H 7.837390 8.942175 8.944699 7.837449 6.554458 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635014 5.624323 6.446049 7.207864 7.217172 33 H 3.157119 3.669671 4.074440 4.071731 3.605417 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761572 4.036356 4.988122 5.044749 4.092804 36 H 7.308931 8.320413 9.602253 10.029061 9.213590 37 H 8.333467 9.146109 10.511831 11.152711 10.504655 38 H 10.049742 10.635805 12.019095 12.842904 12.371269 39 H 8.154163 8.199438 9.485704 10.614127 10.587066 40 H 5.908140 6.144798 7.484289 8.489313 8.325917 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736717 3.983695 4.915466 4.970125 4.035673 45 H 3.460783 4.488898 5.708139 6.128150 5.421870 46 H 3.319672 3.649500 4.729401 5.435583 5.219406 47 H 4.008632 4.724919 5.635383 5.959186 5.407619 48 H 2.672431 3.194768 3.928541 4.238832 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478655 0.000000 33 H 3.111005 4.160716 0.000000 34 H 4.435243 5.004062 4.964406 0.000000 35 H 2.826505 7.126601 4.787639 3.488937 0.000000 36 H 7.858764 8.777828 8.578475 5.238586 5.210598 37 H 9.129066 8.372444 9.263737 5.639219 6.806673 38 H 11.024685 9.101798 10.880973 7.023330 8.932357 39 H 9.441633 7.364172 9.483627 5.015707 8.082017 40 H 7.132800 6.461992 7.580709 2.761212 5.632139 41 H 3.363317 5.285665 4.228006 3.181216 4.520391 42 H 3.383823 7.988005 4.836122 6.933092 6.051106 43 H 2.132349 8.003823 4.109342 6.554703 4.561181 44 H 2.796545 5.157871 2.684950 3.642918 2.565392 45 H 4.097460 4.597668 3.787442 2.557355 3.027410 46 H 4.243297 7.408117 6.250027 2.659222 3.059987 47 H 4.430734 8.591759 6.841197 3.889449 2.515438 48 H 3.071873 7.889230 5.747730 3.759630 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316796 0.000000 38 H 4.708839 2.456552 0.000000 39 H 6.282345 4.951178 4.297159 0.000000 40 H 4.743911 4.291756 4.950673 2.470787 0.000000 41 H 8.224235 8.819851 10.106328 7.360480 5.463465 42 H 11.090376 12.235002 13.914192 11.590699 9.507965 43 H 9.719729 11.143841 13.114549 11.545690 9.241633 44 H 6.058437 7.090621 9.037099 8.289225 6.108495 45 H 4.861868 5.513387 7.321431 6.658399 4.598311 46 H 5.801139 6.886460 8.469180 6.398275 4.060776 47 H 5.352447 6.962353 8.867708 7.551686 5.161210 48 H 6.692336 8.111159 9.929690 8.105086 5.719143 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474225 5.969104 4.509649 0.000000 45 H 4.571749 7.185846 6.067296 1.770541 0.000000 46 H 3.490891 6.389662 6.052986 4.763501 4.409062 47 H 4.893824 6.872702 5.986170 4.913120 4.827651 48 H 3.557322 5.134220 4.548550 4.419581 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724436 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753254302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000006 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 392. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 392. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3577 3382. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000017 0.000000374 -0.000000030 2 9 0.000000243 0.000000841 0.000000470 3 9 -0.000000015 0.000000573 0.000000048 4 8 -0.000000109 0.000000056 -0.000000027 5 7 0.000000484 -0.000000190 0.000000553 6 7 0.000000263 -0.000000258 0.000000167 7 7 0.000000889 -0.000000171 0.000000549 8 7 -0.000000178 -0.000000052 -0.000000175 9 7 -0.000000351 -0.000001746 -0.000000702 10 6 0.000000542 -0.000000519 0.000000572 11 6 0.000000358 -0.000000152 0.000000590 12 6 0.000000362 0.000000204 0.000000330 13 6 0.000000099 0.000000345 0.000000067 14 6 -0.000000061 0.000000462 0.000000044 15 6 -0.000000306 0.000000602 -0.000000196 16 6 -0.000000173 0.000000274 -0.000000094 17 6 -0.000000077 -0.000000002 -0.000000121 18 6 -0.000000171 -0.000000204 -0.000000125 19 6 -0.000000825 -0.000001166 -0.000001079 20 6 -0.000000231 -0.000000481 -0.000000446 21 6 -0.000000150 -0.000000702 -0.000000262 22 6 -0.000000038 -0.000001065 -0.000000488 23 6 -0.000000306 -0.000001145 -0.000000492 24 6 -0.000000453 -0.000000944 -0.000000412 25 6 -0.000000294 -0.000000660 -0.000000425 26 6 0.000000131 0.000000478 0.000000163 27 6 -0.000000116 0.000000488 0.000000178 28 6 0.000000023 0.000000632 0.000000216 29 6 0.000000174 0.000000892 0.000000305 30 6 0.000000178 0.000000980 0.000000445 31 6 0.000000377 0.000000645 0.000000404 32 1 0.000000583 -0.000000702 0.000000423 33 1 0.000000618 0.000000254 0.000000614 34 1 -0.000000071 -0.000000071 -0.000000127 35 1 0.000000040 0.000000620 0.000000173 36 1 -0.000000153 -0.000000061 -0.000000123 37 1 -0.000000141 -0.000000558 -0.000000231 38 1 -0.000000236 -0.000001087 -0.000000524 39 1 -0.000000536 -0.000001015 -0.000000697 40 1 -0.000000386 -0.000000497 -0.000000470 41 1 -0.000000080 0.000000253 -0.000000044 42 1 0.000000168 0.000001054 0.000000369 43 1 0.000000307 0.000001166 0.000000545 44 1 0.000000440 0.000000287 0.000000498 45 1 0.000000290 -0.000000001 0.000000230 46 1 -0.000000410 0.000000447 -0.000000310 47 1 -0.000000396 0.000000735 -0.000000246 48 1 -0.000000290 0.000000787 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001746 RMS 0.000000495 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 0.000000062 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= -9.78D-11 DEPred=-4.79D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-6.86308318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64473 0.35527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 -0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 -0.00000 0.00000 -0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 -0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 0.00000 2.04164 R18 2.93246 0.00000 -0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 -0.00000 0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 -0.00000 0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.090958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976997 7.926798 6.671609 2 9 0 -1.995483 10.816271 2.821798 3 9 0 2.361809 9.384859 -0.060030 4 8 0 1.085301 8.420459 4.463564 5 7 0 1.126557 11.194127 5.091351 6 7 0 2.136201 10.915722 5.946945 7 7 0 2.712288 12.610447 4.572633 8 7 0 -0.491011 7.381814 6.489706 9 7 0 3.766931 4.254366 11.993144 10 6 0 3.059149 11.788233 5.596811 11 6 0 1.491612 12.203744 4.282782 12 6 0 -0.102536 10.427946 5.113342 13 6 0 -0.055458 9.191607 4.176692 14 6 0 -1.349962 8.337161 4.372012 15 6 0 -1.364776 7.114916 3.443284 16 6 0 -1.476347 7.878742 5.801884 17 6 0 -2.193017 7.230552 8.033396 18 6 0 -0.873606 7.014405 7.765435 19 6 0 2.984403 4.723119 11.280973 20 6 0 0.121743 6.432064 8.682923 21 6 0 -0.114274 6.373323 10.060598 22 6 0 0.817914 5.811734 10.914940 23 6 0 2.013769 5.303402 10.398930 24 6 0 2.264785 5.364231 9.025726 25 6 0 1.323475 5.924993 8.179345 26 6 0 0.066499 9.650690 2.727065 27 6 0 1.175804 9.299320 1.962197 28 6 0 1.278339 9.739992 0.654541 29 6 0 0.313172 10.529151 0.055914 30 6 0 -0.798744 10.887107 0.807602 31 6 0 -0.898475 10.445624 2.113503 32 1 0 4.014058 11.838705 6.100907 33 1 0 0.844464 12.606667 3.517215 34 1 0 0.922081 7.982253 5.321112 35 1 0 -2.207823 8.970827 4.138278 36 1 0 -2.743203 7.005255 8.934134 37 1 0 -1.027469 6.784466 10.475262 38 1 0 0.628481 5.772200 11.981183 39 1 0 3.192542 4.970399 8.627337 40 1 0 1.512882 5.967138 7.114049 41 1 0 1.952805 8.684046 2.394471 42 1 0 0.432526 10.852792 -0.970796 43 1 0 -1.588977 11.502849 0.395250 44 1 0 -0.928871 11.082243 4.836451 45 1 0 -0.243778 10.104482 6.143909 46 1 0 -0.480459 6.499499 3.616479 47 1 0 -2.253801 6.508258 3.627325 48 1 0 -1.373883 7.424010 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912582 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649885 4.233975 4.798171 0.000000 5 N 5.478304 3.878245 5.597859 2.844126 0.000000 6 N 5.966875 5.181433 6.203079 3.087255 1.352380 7 N 7.662261 5.333630 5.655867 4.496108 2.188510 8 N 2.551514 5.245234 7.419557 2.769259 4.371001 9 N 9.342701 12.664028 13.174800 9.013437 10.137387 10 C 7.245752 5.847624 6.185657 4.064754 2.084073 11 C 6.630780 4.027330 5.250083 3.809333 1.344015 12 C 4.116608 2.997535 5.824501 2.421399 1.448513 13 C 4.044718 2.870360 4.881634 1.406520 2.498769 14 C 2.846716 2.994302 5.875194 2.438406 3.848746 15 C 3.698715 3.805793 5.595828 2.957752 5.055970 16 C 1.735131 4.216573 7.166720 2.940510 4.274546 17 C 1.718677 6.329072 9.533679 4.990687 5.948541 18 C 2.540309 6.336587 8.793456 4.088601 5.349902 19 C 8.188290 11.553502 12.277532 7.984608 9.145324 20 C 3.985198 7.619494 9.496111 4.762892 6.048660 21 C 4.700395 8.699365 10.845619 6.079188 7.033721 22 C 6.072949 9.922677 11.644775 6.963992 7.935969 23 C 6.758911 10.192092 11.232509 6.768062 7.978608 24 C 6.291653 9.293187 9.936087 5.616496 7.124784 25 C 4.977404 7.977681 8.996450 4.482310 6.110504 26 C 5.272011 2.370511 3.620362 2.359419 3.015919 27 C 6.427140 3.618994 2.345918 2.652814 3.658459 28 C 7.589510 4.071031 1.345600 4.035727 4.671491 29 C 7.833573 3.614200 2.349418 4.946731 5.143872 30 C 6.920607 2.343969 3.605362 4.795836 4.706544 31 C 5.607233 1.357382 4.059424 3.682316 3.678123 32 H 8.031411 6.921886 6.834357 4.789876 3.126075 33 H 6.815787 3.428472 5.047680 4.298595 2.133718 34 H 4.126710 4.773930 5.744285 0.976757 3.226568 35 H 2.845942 2.276812 6.219225 3.354607 4.119406 36 H 2.454164 7.241793 10.612194 6.053614 6.876676 37 H 4.424179 8.704483 11.368450 6.578813 7.285015 38 H 6.770033 10.780638 12.690412 7.983517 8.781524 39 H 7.115363 9.736226 9.779976 5.803480 7.450254 40 H 4.918846 7.365198 7.991803 3.636850 5.618004 41 H 6.570410 4.507546 2.585150 2.259024 3.775759 42 H 8.865249 4.503370 2.589682 5.989544 6.111286 43 H 7.355774 2.554363 4.505760 5.762298 5.433489 44 H 4.185626 2.295045 6.138829 3.358724 2.074193 45 H 3.534298 3.822503 6.767260 2.725058 2.042798 46 H 4.195677 4.643418 5.469965 2.619017 5.176609 47 H 3.435539 4.390281 6.570790 3.937691 5.960500 48 H 4.593140 3.474833 4.882237 3.363346 5.265615 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436816 6.424554 0.000000 9 N 9.142728 11.224988 7.628816 0.000000 10 C 1.317460 1.358414 5.728649 9.908238 0.000000 11 C 2.200894 1.318890 5.661477 11.305723 2.087221 12 C 2.438189 3.602627 3.365146 10.020856 3.475684 13 C 3.302989 4.416521 2.969021 10.004195 4.296508 14 C 4.613320 5.899415 2.476916 10.046565 5.731517 15 C 5.742062 6.935326 3.180470 10.373875 6.785918 16 C 4.721736 6.437761 1.300356 8.885931 5.991402 17 C 6.056062 8.061153 2.302756 7.749727 7.368490 18 C 5.252249 7.373487 1.381612 6.857545 6.554305 19 C 8.217033 10.357886 6.488713 1.157267 9.068137 20 C 5.625549 7.859887 2.467325 5.383988 6.844047 21 C 6.528412 8.775473 3.729645 4.825813 7.701769 22 C 7.243586 9.488730 4.874539 3.504942 8.308078 23 C 7.164726 9.371583 5.086821 2.591442 8.136719 24 C 6.349368 8.516921 4.253992 3.506254 7.325044 25 C 5.527342 7.722207 2.875686 4.827684 6.637743 26 C 4.031327 4.377955 4.429004 11.343444 4.664813 27 C 4.406056 4.487619 5.191670 11.523254 4.790834 28 C 5.488880 5.064304 6.537641 12.839358 5.638494 29 C 6.178763 5.521622 7.207366 13.921166 6.310881 30 C 5.918410 5.428878 6.683419 13.782417 6.215456 31 C 4.911774 4.875592 5.357621 12.558065 5.440480 32 H 2.098082 2.150770 6.349069 9.607379 1.080977 33 H 3.229779 2.145388 6.157783 12.253291 3.146329 34 H 3.235892 5.018491 1.929500 8.155141 4.373620 35 H 5.091605 6.135389 3.316869 10.938081 6.148666 36 H 6.929909 8.955627 3.345055 7.701090 8.226901 37 H 6.897952 9.097740 4.065621 5.629533 8.095519 38 H 8.071002 10.295168 5.830989 3.486234 9.102802 39 H 6.606605 8.662656 4.894176 3.488736 7.462221 40 H 5.122416 7.213247 2.531147 5.640912 6.211127 41 H 4.199295 4.553881 4.943581 10.726027 4.595101 42 H 7.124718 6.246302 8.280079 14.923848 7.134961 43 H 6.711407 6.097392 7.438471 14.688002 6.981601 44 H 3.264290 3.957657 4.076536 10.949371 4.120785 45 H 2.522143 4.181758 2.755652 9.193650 3.747487 46 H 5.637465 6.960715 3.005666 9.656576 6.664927 47 H 6.639163 7.924163 3.473291 10.550648 7.744962 48 H 6.092324 6.951997 4.187277 11.338643 6.995599 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387869 1.551793 0.000000 14 C 4.799267 2.544999 1.563319 0.000000 15 C 5.895751 3.918993 2.562195 1.535135 0.000000 16 C 5.460961 2.976556 2.526616 1.506870 2.481708 17 C 7.237144 4.808342 4.825874 3.916767 4.665671 18 C 6.682243 4.390946 4.276523 3.673135 4.351131 19 C 10.351949 8.950638 8.926306 8.920861 9.277145 20 C 7.385802 5.362768 5.287021 4.937536 5.489065 21 C 8.363961 6.396518 6.524303 6.143582 6.775143 22 C 9.235647 7.470955 7.588827 7.340802 7.892278 23 C 9.235509 7.660100 7.623390 7.539371 7.942113 24 C 8.358962 6.822914 6.598898 6.600133 6.884930 25 C 7.391495 5.631205 5.347285 5.240382 5.574306 26 C 3.311991 2.515356 1.525467 2.537236 2.998611 27 C 3.731023 3.582969 2.536060 3.621111 3.663302 28 C 4.390865 4.718157 3.805955 4.763978 4.653404 29 C 4.696743 5.075493 4.348072 5.118548 5.093799 30 C 4.365334 4.385765 3.844212 4.417136 4.636447 31 C 3.675497 3.103685 2.557339 3.122549 3.616540 32 H 3.130745 4.462272 5.222135 6.634952 7.636033 33 H 1.080389 2.862038 3.592688 4.875947 5.919927 34 H 4.384460 2.659779 1.930756 2.487756 3.083541 35 H 4.915126 2.739740 2.164000 1.091829 2.153637 36 H 8.160456 5.769436 5.885351 4.952581 5.662289 37 H 8.605880 6.548331 6.812571 6.305913 7.047815 38 H 10.068522 8.329322 8.548110 8.269991 8.869706 39 H 8.607532 7.279459 6.940918 7.076526 7.227898 40 H 6.849218 5.148904 4.635187 4.618620 4.803418 41 H 4.020782 3.828560 2.732591 3.865135 3.816873 42 H 5.526918 6.122379 5.430866 6.168570 6.056906 43 H 5.009410 5.062145 4.689651 5.088550 5.347404 44 H 2.724528 1.089772 2.184637 2.815759 4.227365 45 H 3.298829 1.089333 2.176866 2.736181 4.181808 46 H 6.072186 4.220914 2.782429 2.168840 1.091215 47 H 6.848087 4.711702 3.512104 2.171720 1.091911 48 H 5.883360 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226722 0.000000 21 C 4.717857 3.027468 2.501068 3.716758 1.398980 22 C 5.973232 4.402504 3.771874 2.452088 2.418959 23 C 6.320294 5.196797 4.266117 1.434176 2.792547 24 C 5.541840 4.933545 3.763097 2.452553 2.418761 25 C 4.160344 3.753865 2.487027 3.717967 1.398167 26 C 3.869714 6.254569 5.763590 10.293904 6.770143 27 C 4.878027 7.244875 6.564944 10.538132 7.382435 28 C 6.127617 8.532005 7.913565 11.874373 8.759852 29 C 6.575958 8.988991 8.555618 12.916944 9.552384 30 C 5.869605 8.217451 7.963346 12.727862 9.094800 31 C 4.530670 6.859858 6.611975 11.483305 7.765744 32 H 6.776081 7.968524 7.066384 8.861423 7.144836 33 H 5.741006 7.650151 7.229975 11.269677 8.082858 34 H 2.448330 4.198259 3.183699 7.098948 3.787532 35 H 2.120210 4.266230 4.331742 9.798996 5.703156 36 H 3.489827 1.079255 2.204843 6.597066 2.932503 37 H 4.820726 2.742299 2.723914 4.581860 2.158091 38 H 6.859414 5.066820 4.644553 2.672308 3.401577 39 H 6.183864 5.870716 4.631889 2.673247 3.401376 40 H 3.783055 4.021829 2.686336 4.590884 2.147740 41 H 4.900823 7.148284 6.294725 9.783816 6.925954 42 H 7.639239 10.054332 9.631248 13.935236 10.622321 43 H 6.509879 8.772609 8.658956 13.615414 9.865340 44 H 3.390311 5.162756 5.012914 9.863267 6.125626 45 H 2.567124 3.953375 3.546069 8.109849 4.479604 46 H 2.769495 4.793376 4.199230 8.596817 5.102553 47 H 2.685399 4.465296 4.391478 9.444778 5.586419 48 H 3.436862 5.699110 5.407450 10.257600 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034582 9.074331 9.030408 7.929648 6.722214 27 C 8.706885 9.614725 9.372726 8.158691 7.075367 28 C 10.087008 10.996316 10.732069 9.497215 8.436761 29 C 10.841924 11.850199 11.712321 10.532935 9.391971 30 C 10.317979 11.425029 11.449086 10.364600 9.136137 31 C 8.964090 10.093770 10.177028 9.143609 7.884643 32 H 7.911553 8.349528 8.073682 7.316647 6.821373 33 H 9.087883 10.044807 10.102621 9.209445 8.161476 34 H 5.111303 6.001076 5.843993 4.730862 3.544422 35 H 6.797341 8.065860 8.394498 7.543136 6.170688 36 H 2.929083 4.246133 5.260296 5.270796 4.274874 37 H 1.083932 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082824 41 H 8.269327 9.062921 8.689294 7.422401 6.439969 42 H 11.918737 12.916327 12.750166 11.550408 10.430823 43 H 11.041093 12.200237 12.307986 11.270280 10.009345 44 H 7.080198 8.232712 8.543729 7.774646 6.545627 45 H 5.410986 6.505199 6.800889 6.088327 4.905855 46 H 6.455748 7.444886 7.324852 6.171317 4.940039 47 H 6.781061 7.939137 8.094347 7.132261 5.818761 48 H 7.837389 8.942173 8.944695 7.837443 6.554453 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635019 5.624329 6.446058 7.207873 7.217180 33 H 3.157114 3.669661 4.074430 4.071725 3.605416 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761572 4.036356 4.988123 5.044749 4.092804 36 H 7.308930 8.320412 9.602252 10.029061 9.213589 37 H 8.333461 9.146102 10.511825 11.152704 10.504649 38 H 10.049736 10.635799 12.019089 12.842899 12.371264 39 H 8.154170 8.199444 9.485709 10.614132 10.587071 40 H 5.908148 6.144805 7.484296 8.489319 8.325923 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736716 3.983693 4.915464 4.970123 4.035671 45 H 3.460783 4.488899 5.708139 6.128150 5.421869 46 H 3.319672 3.649500 4.729402 5.435584 5.219407 47 H 4.008633 4.724919 5.635384 5.959187 5.407620 48 H 2.672432 3.194769 3.928542 4.238833 3.853481 31 32 33 34 35 31 C 0.000000 32 H 6.478661 0.000000 33 H 3.111005 4.160716 0.000000 34 H 4.435243 5.004060 4.964401 0.000000 35 H 2.826505 7.126601 4.787642 3.488936 0.000000 36 H 7.858763 8.777812 8.578473 5.238584 5.210598 37 H 9.129060 8.372414 9.263725 5.639212 6.806672 38 H 11.024681 9.101772 10.880963 7.023324 8.932356 39 H 9.441639 7.364195 9.483640 5.015713 8.082018 40 H 7.132807 6.462015 7.580723 2.761224 5.632141 41 H 3.363317 5.285670 4.227994 3.181216 4.520391 42 H 3.383823 7.988015 4.836116 6.933092 6.051106 43 H 2.132349 8.003832 4.109345 6.554703 4.561180 44 H 2.796543 5.157870 2.684952 3.642919 2.565394 45 H 4.097459 4.597667 3.787443 2.557358 3.027409 46 H 4.243297 7.408116 6.250022 2.659220 3.059987 47 H 4.430734 8.591759 6.841196 3.889447 2.515438 48 H 3.071873 7.889233 5.747728 3.759628 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316802 0.000000 38 H 4.708842 2.456553 0.000000 39 H 6.282343 4.951178 4.297159 0.000000 40 H 4.743908 4.291756 4.950673 2.470787 0.000000 41 H 8.224234 8.819843 10.106321 7.360485 5.463473 42 H 11.090376 12.234996 13.914186 11.590703 9.507971 43 H 9.719729 11.143836 13.114545 11.545696 9.241639 44 H 6.058435 7.090614 9.037096 8.289240 6.108512 45 H 4.861861 5.513375 7.321426 6.658417 4.598331 46 H 5.801142 6.886460 8.469179 6.398265 4.060765 47 H 5.352451 6.962358 8.867709 7.551674 5.161197 48 H 6.692338 8.111159 9.929689 8.105078 5.719136 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474223 5.969102 4.509647 0.000000 45 H 4.571750 7.185846 6.067295 1.770541 0.000000 46 H 3.490892 6.389663 6.052986 4.763502 4.409061 47 H 4.893824 6.872703 5.986170 4.913122 4.827650 48 H 3.557323 5.134221 4.548551 4.419582 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724436 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754344839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1721. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1282 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1721. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000072 0.000000321 0.000000055 2 9 0.000000315 0.000000825 0.000000466 3 9 -0.000000076 0.000000573 0.000000096 4 8 -0.000000013 0.000000033 -0.000000072 5 7 0.000000397 0.000000011 0.000000346 6 7 0.000000550 -0.000000539 0.000000418 7 7 0.000000490 -0.000000332 0.000000625 8 7 -0.000000085 -0.000000017 -0.000000179 9 7 -0.000000501 -0.000001638 -0.000000832 10 6 0.000000554 -0.000000391 0.000000356 11 6 0.000000717 0.000000160 0.000000547 12 6 0.000000236 0.000000117 0.000000333 13 6 0.000000062 0.000000182 0.000000186 14 6 -0.000000069 0.000000471 0.000000011 15 6 -0.000000307 0.000000620 -0.000000172 16 6 -0.000000091 0.000000249 -0.000000011 17 6 -0.000000145 -0.000000004 -0.000000148 18 6 -0.000000235 -0.000000173 -0.000000197 19 6 -0.000000397 -0.000001437 -0.000000689 20 6 -0.000000243 -0.000000501 -0.000000306 21 6 -0.000000242 -0.000000708 -0.000000339 22 6 -0.000000351 -0.000000981 -0.000000478 23 6 -0.000000311 -0.000001122 -0.000000581 24 6 -0.000000367 -0.000000881 -0.000000601 25 6 -0.000000328 -0.000000578 -0.000000493 26 6 0.000000071 0.000000513 0.000000218 27 6 0.000000090 0.000000400 0.000000046 28 6 0.000000055 0.000000652 0.000000103 29 6 0.000000131 0.000000894 0.000000369 30 6 0.000000270 0.000000955 0.000000425 31 6 0.000000093 0.000000848 0.000000297 32 1 0.000000566 -0.000000748 0.000000417 33 1 0.000000615 0.000000227 0.000000713 34 1 -0.000000119 -0.000000073 -0.000000101 35 1 0.000000029 0.000000660 0.000000154 36 1 -0.000000129 -0.000000062 -0.000000170 37 1 -0.000000117 -0.000000653 -0.000000255 38 1 -0.000000256 -0.000001165 -0.000000453 39 1 -0.000000463 -0.000000964 -0.000000691 40 1 -0.000000354 -0.000000439 -0.000000467 41 1 -0.000000074 0.000000218 -0.000000016 42 1 0.000000171 0.000001045 0.000000393 43 1 0.000000341 0.000001157 0.000000575 44 1 0.000000391 0.000000327 0.000000462 45 1 0.000000284 -0.000000034 0.000000317 46 1 -0.000000392 0.000000438 -0.000000303 47 1 -0.000000400 0.000000742 -0.000000242 48 1 -0.000000290 0.000000801 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001638 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000067 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= -2.50D-11 DEPred=-1.09D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.23169984D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 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1.86451 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85609 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.057008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977009 7.926767 6.671597 2 9 0 -1.995465 10.816297 2.821822 3 9 0 2.361784 9.384837 -0.060048 4 8 0 1.085298 8.420432 4.463551 5 7 0 1.126585 11.194111 5.091341 6 7 0 2.136258 10.915681 5.946893 7 7 0 2.712297 12.610448 4.572612 8 7 0 -0.491014 7.381820 6.489711 9 7 0 3.766932 4.254416 11.993175 10 6 0 3.059193 11.788203 5.596754 11 6 0 1.491612 12.203752 4.282789 12 6 0 -0.102509 10.427931 5.113350 13 6 0 -0.055453 9.191597 4.176692 14 6 0 -1.349965 8.337167 4.372015 15 6 0 -1.364801 7.114927 3.443279 16 6 0 -1.476351 7.878740 5.801885 17 6 0 -2.193031 7.230520 8.033385 18 6 0 -0.873614 7.014394 7.765434 19 6 0 2.984403 4.723158 11.280998 20 6 0 0.121736 6.432063 8.682927 21 6 0 -0.114319 6.373255 10.060594 22 6 0 0.817871 5.811679 10.914941 23 6 0 2.013767 5.303427 10.398947 24 6 0 2.264820 5.364323 9.025754 25 6 0 1.323508 5.925070 8.179366 26 6 0 0.066500 9.650688 2.727067 27 6 0 1.175794 9.299305 1.962188 28 6 0 1.278325 9.739982 0.654533 29 6 0 0.313164 10.529158 0.055918 30 6 0 -0.798741 10.887127 0.807616 31 6 0 -0.898468 10.445638 2.113517 32 1 0 4.014119 11.838661 6.100819 33 1 0 0.844437 12.606698 3.517257 34 1 0 0.922082 7.982234 5.321103 35 1 0 -2.207821 8.970845 4.138290 36 1 0 -2.743223 7.005211 8.934116 37 1 0 -1.027548 6.784333 10.475248 38 1 0 0.628407 5.772092 11.981177 39 1 0 3.192610 4.970553 8.627377 40 1 0 1.512946 5.967265 7.114078 41 1 0 1.952790 8.684018 2.394453 42 1 0 0.432515 10.852802 -0.970792 43 1 0 -1.588968 11.502882 0.395274 44 1 0 -0.928846 11.082233 4.836477 45 1 0 -0.243735 10.104461 6.143917 46 1 0 -0.480491 6.499498 3.616465 47 1 0 -2.253832 6.508280 3.627323 48 1 0 -1.373910 7.424028 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912594 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649894 4.233975 4.798171 0.000000 5 N 5.478342 3.878228 5.597857 2.844137 0.000000 6 N 5.966934 5.181416 6.203039 3.087245 1.352380 7 N 7.662298 5.333598 5.655879 4.496137 2.188510 8 N 2.551514 5.245228 7.419561 2.769260 4.370998 9 N 9.342703 12.664012 13.174818 9.013439 10.137362 10 C 7.245807 5.847599 6.185625 4.064762 2.084073 11 C 6.630806 4.027302 5.250117 3.809367 1.344015 12 C 4.116638 2.997534 5.824503 2.421400 1.448513 13 C 4.044730 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994303 5.875192 2.438406 3.848748 15 C 3.698694 3.805796 5.595823 2.957750 5.055971 16 C 1.735132 4.216574 7.166720 2.940513 4.274556 17 C 1.718676 6.329077 9.533682 4.990696 5.948574 18 C 2.540310 6.336586 8.793463 4.088608 5.349916 19 C 8.188292 11.553488 12.277550 7.984611 9.145303 20 C 3.985199 7.619488 9.496121 4.762898 6.048662 21 C 4.700392 8.699376 10.845649 6.079219 7.033773 22 C 6.072946 9.922683 11.644806 6.964018 7.936006 23 C 6.758912 10.192080 11.232525 6.768065 7.978592 24 C 6.291657 9.293160 9.936082 5.616473 7.124718 25 C 4.977409 7.977654 8.996441 4.482282 6.110439 26 C 5.272018 2.370511 3.620362 2.359419 3.015912 27 C 6.427143 3.618994 2.345918 2.652814 3.658457 28 C 7.589511 4.071031 1.345600 4.035726 4.671485 29 C 7.833575 3.614200 2.349418 4.946731 5.143860 30 C 6.920611 2.343969 3.605362 4.795836 4.706529 31 C 5.607240 1.357382 4.059424 3.682316 3.678109 32 H 8.031474 6.921860 6.834307 4.789877 3.126075 33 H 6.815796 3.428441 5.047756 4.298640 2.133718 34 H 4.126721 4.773929 5.744287 0.976756 3.226571 35 H 2.845943 2.276813 6.219222 3.354606 4.119403 36 H 2.454162 7.241799 10.612196 6.053625 6.876715 37 H 4.424174 8.704511 11.368494 6.578863 7.285113 38 H 6.770028 10.780653 12.690454 7.983555 8.781589 39 H 7.115369 9.736185 9.779956 5.803436 7.450146 40 H 4.918855 7.365155 7.991771 3.636784 5.617887 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865249 4.503370 2.589682 5.989543 6.111274 43 H 7.355779 2.554363 4.505760 5.762298 5.433471 44 H 4.185643 2.295045 6.138841 3.358725 2.074191 45 H 3.534344 3.822510 6.767258 2.725053 2.042800 46 H 4.195656 4.643421 5.469960 2.619015 5.176614 47 H 3.435505 4.390284 6.570784 3.937689 5.960502 48 H 4.593121 3.474836 4.882231 3.363344 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436821 6.424564 0.000000 9 N 9.142706 11.224984 7.628818 0.000000 10 C 1.317460 1.358414 5.728661 9.908231 0.000000 11 C 2.200894 1.318890 5.661479 11.305709 2.087221 12 C 2.438190 3.602626 3.365130 10.020821 3.475684 13 C 3.302979 4.416530 2.969017 10.004188 4.296505 14 C 4.613321 5.899419 2.476918 10.046570 5.731519 15 C 5.742057 6.935335 3.180485 10.373906 6.785918 16 C 4.721756 6.437775 1.300355 8.885933 5.991422 17 C 6.056121 8.061192 2.302756 7.749728 7.368549 18 C 5.252282 7.373513 1.381613 6.857546 6.554342 19 C 8.217017 10.357887 6.488716 1.157267 9.068136 20 C 5.625568 7.859907 2.467326 5.383989 6.844075 21 C 6.528496 8.775550 3.729652 4.825812 7.701864 22 C 7.243651 9.488796 4.874544 3.504942 8.308158 23 C 7.164718 9.371589 5.086823 2.591442 8.136726 24 C 6.349290 8.516867 4.253989 3.506255 7.324978 25 C 5.527268 7.722156 2.875681 4.827685 6.637682 26 C 4.031300 4.377952 4.429004 11.343443 4.664792 27 C 4.406022 4.487630 5.191672 11.523263 4.790811 28 C 5.488842 5.064306 6.537644 12.839369 5.638461 29 C 6.178726 5.521606 7.207367 13.921171 6.310842 30 C 5.918378 5.428850 6.683418 13.782414 6.215418 31 C 4.911749 4.875570 5.357619 12.558058 5.440450 32 H 2.098082 2.150770 6.349086 9.607378 1.080977 33 H 3.229779 2.145388 6.157781 12.253276 3.146329 34 H 3.235884 5.018513 1.929503 8.155141 4.373628 35 H 5.091606 6.135382 3.316867 10.938079 6.148663 36 H 6.929979 8.955674 3.345055 7.701093 8.226970 37 H 6.898094 9.097866 4.065632 5.629531 8.095670 38 H 8.071103 10.295268 5.830996 3.486234 9.102921 39 H 6.606468 8.662552 4.894170 3.488738 7.462093 40 H 5.122270 7.213138 2.531137 5.640912 6.210996 41 H 4.199263 4.553908 4.943585 10.726040 4.595087 42 H 7.124679 6.246283 8.280080 14.923855 7.134918 43 H 6.711377 6.097355 7.438469 14.687996 6.981561 44 H 3.264295 3.957650 4.076511 10.949326 4.120785 45 H 2.522154 4.181758 2.755630 9.193600 3.747494 46 H 5.637458 6.960734 3.005685 9.656617 6.664931 47 H 6.639163 7.924170 3.473308 10.550686 7.744965 48 H 6.092310 6.952000 4.187290 11.338675 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387882 1.551794 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895762 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976558 2.526618 1.506870 2.481707 17 C 7.237168 4.808360 4.825883 3.916767 4.665661 18 C 6.682256 4.390944 4.276526 3.673137 4.351137 19 C 10.351939 8.950605 8.926300 8.920866 9.277174 20 C 7.385809 5.362754 5.287020 4.937539 5.489080 21 C 8.364014 6.396542 6.524325 6.143590 6.775148 22 C 9.235690 7.470966 7.588843 7.340810 7.892290 23 C 9.235504 7.660072 7.623385 7.539376 7.942139 24 C 8.358909 6.822850 6.598870 6.600133 6.884968 25 C 7.391442 5.631140 5.347254 5.240381 5.574341 26 C 3.312002 2.515356 1.525467 2.537235 2.998610 27 C 3.731051 3.582970 2.536060 3.621110 3.663299 28 C 4.390888 4.718159 3.805955 4.763976 4.653400 29 C 4.696748 5.075495 4.348072 5.118546 5.093796 30 C 4.365323 4.385766 3.844213 4.417135 4.636446 31 C 3.675485 3.103686 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222128 6.634955 7.636030 33 H 1.080389 2.862036 3.592711 4.875952 5.919945 34 H 4.384481 2.659771 1.930754 2.487759 3.083550 35 H 4.915117 2.739740 2.163999 1.091829 2.153636 36 H 8.160484 5.769457 5.885361 4.952579 5.662276 37 H 8.605975 6.548393 6.812612 6.305926 7.047809 38 H 10.068592 8.329353 8.548138 8.270001 8.869711 39 H 8.607439 7.279366 6.940873 7.076523 7.227946 40 H 6.849118 5.148800 4.635129 4.618615 4.803469 41 H 4.020824 3.828562 2.732591 3.865132 3.816869 42 H 5.526922 6.122381 5.430866 6.168569 6.056903 43 H 5.009388 5.062146 4.689651 5.088550 5.347404 44 H 2.724517 1.089772 2.184636 2.815751 4.227360 45 H 3.298826 1.089333 2.176866 2.736186 4.181811 46 H 6.072206 4.220914 2.782428 2.168840 1.091215 47 H 6.848094 4.711701 3.512103 2.171720 1.091911 48 H 5.883369 4.244958 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363586 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160343 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254575 5.763593 10.293903 6.770145 27 C 4.878027 7.244880 6.564949 10.538140 7.382442 28 C 6.127617 8.532008 7.913570 11.874383 8.759859 29 C 6.575958 8.988994 8.555621 12.916949 9.552388 30 C 5.869606 8.217454 7.963347 12.727859 9.094800 31 C 4.530671 6.859863 6.611976 11.483300 7.765742 32 H 6.776105 7.968594 7.066430 8.861430 7.144874 33 H 5.741008 7.650158 7.229978 11.269664 8.082856 34 H 2.448335 4.198271 3.183708 7.098949 3.787538 35 H 2.120209 4.266229 4.331741 9.798995 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820733 2.742285 2.723915 4.581858 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783052 4.021841 2.686339 4.590883 2.147741 41 H 4.900824 7.148290 6.294732 9.783829 6.925963 42 H 7.639238 10.054333 9.631251 13.935243 10.622326 43 H 6.509879 8.772611 8.658956 13.615409 9.865338 44 H 3.390301 5.162759 5.012899 9.863224 6.125600 45 H 2.567131 3.953401 3.546065 8.109802 4.479581 46 H 2.769495 4.793367 4.199239 8.596856 5.102574 47 H 2.685397 4.465278 4.391483 9.444814 5.586436 48 H 3.436862 5.699101 5.407456 10.257630 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034605 9.074350 9.030408 7.929627 6.722191 27 C 8.706913 9.614750 9.372734 8.158677 7.075350 28 C 10.087035 10.996342 10.732078 9.497205 8.436747 29 C 10.841947 11.850220 11.712326 10.532922 9.391956 30 C 10.317997 11.425043 11.449085 10.364582 9.136117 31 C 8.964108 10.093784 10.177024 9.143587 7.884620 32 H 7.911667 8.349628 8.073698 7.316579 6.821312 33 H 9.087920 10.044836 10.102612 9.209399 8.161429 34 H 5.111331 6.001099 5.843995 4.730839 3.544394 35 H 6.797345 8.065862 8.394497 7.543130 6.170682 36 H 2.929070 4.246125 5.260300 5.270807 4.274886 37 H 1.083932 2.131890 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269358 9.062951 8.689306 7.422391 6.439954 42 H 11.918760 12.916349 12.750172 11.550396 10.430810 43 H 11.041108 12.200248 12.307982 11.270260 10.009325 44 H 7.080206 8.232708 8.543690 7.774576 6.545558 45 H 5.411007 6.505202 6.800847 6.088246 4.905773 46 H 6.455758 7.444903 7.324887 6.171366 4.940085 47 H 6.781056 7.939143 8.094379 7.132315 5.818814 48 H 7.837396 8.942186 8.944721 7.837479 6.554485 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634991 5.624294 6.446010 7.207821 7.217134 33 H 3.157148 3.669725 4.074494 4.071767 3.605428 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761570 4.036354 4.988120 5.044747 4.092803 36 H 7.308936 8.320417 9.602255 10.029063 9.213592 37 H 8.333501 9.146146 10.511867 11.152742 10.504683 38 H 10.049766 10.635835 12.019126 12.842930 12.371289 39 H 8.154132 8.199413 9.485682 10.614104 10.587038 40 H 5.908102 6.144764 7.484260 8.489285 8.325887 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983702 4.915475 4.970134 4.035680 45 H 3.460783 4.488897 5.708139 6.128151 5.421873 46 H 3.319672 3.649497 4.729398 5.435581 5.219406 47 H 4.008632 4.724916 5.635380 5.959183 5.407619 48 H 2.672431 3.194765 3.928538 4.238830 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478627 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004066 4.964429 0.000000 35 H 2.826505 7.126600 4.787629 3.488938 0.000000 36 H 7.858768 8.777897 8.578480 5.238597 5.210596 37 H 9.129094 8.372590 9.263795 5.639258 6.806681 38 H 11.024704 9.101918 10.881014 7.023358 8.932361 39 H 9.441602 7.364053 9.483562 5.015672 8.082009 40 H 7.132766 6.461876 7.580639 2.761155 5.632131 41 H 3.363317 5.285641 4.228067 3.181217 4.520389 42 H 3.383823 7.987958 4.836156 6.933093 6.051104 43 H 2.132349 8.003785 4.109336 6.554703 4.561180 44 H 2.796550 5.157872 2.684934 3.642910 2.565386 45 H 4.097463 4.597676 3.787434 2.557342 3.027418 46 H 4.243298 7.408116 6.250053 2.659231 3.059987 47 H 4.430735 8.591761 6.841205 3.889456 2.515438 48 H 3.071874 7.889219 5.747748 3.759636 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316768 0.000000 38 H 4.708827 2.456551 0.000000 39 H 6.282359 4.951177 4.297159 0.000000 40 H 4.743927 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819890 10.106363 7.360456 5.463430 42 H 11.090377 12.235033 13.914218 11.590678 9.507939 43 H 9.719731 11.143866 13.114566 11.545662 9.241604 44 H 6.058442 7.090657 9.037111 8.289146 6.108413 45 H 4.861893 5.513441 7.321452 6.658307 4.598209 46 H 5.801130 6.886458 8.469190 6.398326 4.060832 47 H 5.352429 6.962331 8.867703 7.551746 5.161277 48 H 6.692326 8.111157 9.929697 8.105123 5.719180 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969114 4.509655 0.000000 45 H 4.571746 7.185848 6.067300 1.770541 0.000000 46 H 3.490888 6.389660 6.052986 4.763497 4.409061 47 H 4.893820 6.872699 5.986170 4.913114 4.827655 48 H 3.557319 5.134217 4.548551 4.419580 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750786538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000012 -0.000020 0.000025 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3511 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3121 1505. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000005 0.000000377 -0.000000022 2 9 0.000000308 0.000000821 0.000000446 3 9 -0.000000061 0.000000590 0.000000069 4 8 -0.000000063 0.000000017 -0.000000027 5 7 0.000000279 -0.000000054 0.000000365 6 7 0.000000448 -0.000000285 0.000000378 7 7 0.000000708 -0.000000262 0.000000617 8 7 -0.000000140 -0.000000069 -0.000000020 9 7 -0.000000513 -0.000001645 -0.000000858 10 6 0.000000565 -0.000000519 0.000000450 11 6 0.000000661 -0.000000032 0.000000614 12 6 0.000000228 -0.000000045 0.000000325 13 6 0.000000119 0.000000539 0.000000068 14 6 -0.000000070 0.000000352 0.000000063 15 6 -0.000000238 0.000000647 -0.000000156 16 6 -0.000000195 0.000000249 -0.000000051 17 6 -0.000000148 -0.000000033 -0.000000130 18 6 -0.000000113 -0.000000129 -0.000000371 19 6 -0.000000402 -0.000001419 -0.000000696 20 6 -0.000000221 -0.000000523 -0.000000294 21 6 -0.000000160 -0.000000672 -0.000000378 22 6 -0.000000118 -0.000001046 -0.000000512 23 6 -0.000000495 -0.000001040 -0.000000589 24 6 -0.000000461 -0.000000894 -0.000000571 25 6 -0.000000342 -0.000000669 -0.000000432 26 6 0.000000097 0.000000451 0.000000226 27 6 0.000000013 0.000000448 0.000000079 28 6 0.000000003 0.000000626 0.000000238 29 6 0.000000175 0.000000907 0.000000313 30 6 0.000000275 0.000000951 0.000000375 31 6 0.000000175 0.000000749 0.000000472 32 1 0.000000562 -0.000000695 0.000000408 33 1 0.000000585 0.000000244 0.000000614 34 1 -0.000000080 -0.000000085 -0.000000085 35 1 -0.000000007 0.000000660 0.000000140 36 1 -0.000000112 -0.000000088 -0.000000126 37 1 -0.000000149 -0.000000567 -0.000000241 38 1 -0.000000223 -0.000001125 -0.000000486 39 1 -0.000000493 -0.000001014 -0.000000679 40 1 -0.000000389 -0.000000462 -0.000000478 41 1 -0.000000084 0.000000255 -0.000000035 42 1 0.000000154 0.000001053 0.000000393 43 1 0.000000307 0.000001169 0.000000545 44 1 0.000000423 0.000000336 0.000000449 45 1 0.000000345 -0.000000020 0.000000268 46 1 -0.000000435 0.000000448 -0.000000321 47 1 -0.000000430 0.000000713 -0.000000243 48 1 -0.000000286 0.000000792 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001645 RMS 0.000000491 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 0.000000034 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= 5.32D-11 DEPred=-5.06D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.08923582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979432D-03 Quartic linear search produced a step of -0.81643. Iteration 1 RMS(Cart)= 0.00004025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 -0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 -0.00000 2.53982 R9 2.73729 0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 0.00000 -0.00000 2.88272 R23 2.90098 -0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 -0.00000 2.84757 R25 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 -0.00000 0.00000 1.79111 A7 1.78787 0.00000 -0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 -0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85609 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 -0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 -0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 -0.00000 0.00000 0.00000 1.91372 A26 1.92774 0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94718 A28 1.93294 -0.00000 -0.00000 0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 -0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88999 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 -0.00000 0.00000 2.14093 A41 2.15871 -0.00000 -0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 -0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 -0.00000 -0.00000 -0.00000 -0.00000 2.24488 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 -0.00000 -0.00000 -0.00000 2.20662 A48 2.11269 0.00000 0.00000 -0.00000 0.00000 2.11269 A49 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 -0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 -0.00000 -0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 0.00000 -0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 0.00000 0.00000 -0.00000 0.00000 2.09324 A58 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09010 0.00000 -0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 -0.00000 -0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 -0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 -0.00000 0.00000 2.10566 A67 2.13536 -0.00000 -0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 -0.00000 -0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 -0.00000 -0.00000 0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 -0.00000 -0.00000 0.00000 0.00000 2.06173 A76 2.09892 0.00000 0.00000 -0.00000 0.00000 2.09892 A77 2.12254 -0.00000 -0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 -0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 -0.00000 -0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 0.00000 -0.00000 0.00000 2.08123 A81 2.07825 0.00000 0.00000 -0.00000 0.00000 2.07825 A82 2.05345 0.00000 -0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 -0.00000 0.00000 3.14236 D1 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11359 0.00000 0.00000 -0.00000 0.00000 3.11359 D3 0.00692 -0.00000 -0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25993 -0.00000 0.00001 0.00000 0.00001 1.25995 D6 -0.84858 -0.00000 0.00001 0.00000 0.00001 -0.84857 D7 -2.94678 -0.00000 0.00001 0.00000 0.00001 -2.94676 D8 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 -0.00000 -0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D11 -3.13520 -0.00000 -0.00000 -0.00000 -0.00000 -3.13520 D12 -3.11484 0.00000 0.00000 0.00000 0.00001 -3.11483 D13 0.03518 -0.00000 0.00000 0.00000 0.00001 0.03519 D14 -1.56591 -0.00000 -0.00002 -0.00001 -0.00003 -1.56594 D15 2.57479 -0.00000 -0.00002 -0.00001 -0.00003 2.57476 D16 0.53459 -0.00000 -0.00002 -0.00001 -0.00003 0.53456 D17 1.54401 -0.00000 -0.00002 -0.00001 -0.00004 1.54397 D18 -0.59847 -0.00000 -0.00003 -0.00002 -0.00004 -0.59852 D19 -2.63868 -0.00000 -0.00003 -0.00002 -0.00004 -2.63872 D20 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D21 3.13438 -0.00000 -0.00000 0.00000 -0.00000 3.13438 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00179 -0.00000 0.00000 0.00000 0.00000 0.00179 D25 3.13458 0.00000 0.00000 -0.00000 0.00000 3.13458 D26 -0.00713 -0.00000 0.00000 0.00000 0.00000 -0.00713 D27 -3.12026 -0.00000 -0.00000 0.00000 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0.00407 -0.00000 -0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 -0.00000 0.00000 -3.12619 D102 0.01442 -0.00000 0.00000 -0.00000 0.00000 0.01443 D103 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D105 -0.01244 -0.00000 -0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 0.00000 -0.00000 0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D110 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00006 D111 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D112 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D115 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.919396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977002 7.926780 6.671600 2 9 0 -1.995482 10.816283 2.821808 3 9 0 2.361790 9.384854 -0.060043 4 8 0 1.085301 8.420458 4.463558 5 7 0 1.126567 11.194119 5.091355 6 7 0 2.136207 10.915707 5.946951 7 7 0 2.712310 12.610425 4.572636 8 7 0 -0.491011 7.381817 6.489706 9 7 0 3.766934 4.254395 11.993158 10 6 0 3.059162 11.788211 5.596817 11 6 0 1.491631 12.203730 4.282783 12 6 0 -0.102531 10.427944 5.113344 13 6 0 -0.055459 9.191608 4.176691 14 6 0 -1.349962 8.337163 4.372010 15 6 0 -1.364777 7.114919 3.443280 16 6 0 -1.476348 7.878740 5.801882 17 6 0 -2.193023 7.230533 8.033387 18 6 0 -0.873608 7.014399 7.765431 19 6 0 2.984406 4.723142 11.280983 20 6 0 0.121742 6.432064 8.682922 21 6 0 -0.114285 6.373312 10.060595 22 6 0 0.817904 5.811729 10.914940 23 6 0 2.013770 5.303417 10.398936 24 6 0 2.264795 5.364259 9.025735 25 6 0 1.323484 5.925012 8.179350 26 6 0 0.066495 9.650694 2.727064 27 6 0 1.175795 9.299319 1.962190 28 6 0 1.278326 9.739992 0.654534 29 6 0 0.313160 10.529157 0.055913 30 6 0 -0.798751 10.887118 0.807606 31 6 0 -0.898479 10.445633 2.113507 32 1 0 4.014071 11.838677 6.100914 33 1 0 0.844487 12.606656 3.517214 34 1 0 0.922082 7.982251 5.321106 35 1 0 -2.207824 8.970829 4.138278 36 1 0 -2.743211 7.005227 8.934121 37 1 0 -1.027489 6.784439 10.475255 38 1 0 0.628463 5.772184 11.981182 39 1 0 3.192562 4.970443 8.627350 40 1 0 1.512899 5.967167 7.114056 41 1 0 1.952795 8.684040 2.394460 42 1 0 0.432512 10.852799 -0.970798 43 1 0 -1.588983 11.502864 0.395259 44 1 0 -0.928862 11.082247 4.836457 45 1 0 -0.243773 10.104477 6.143910 46 1 0 -0.480462 6.499501 3.616475 47 1 0 -2.253803 6.508262 3.627320 48 1 0 -1.373883 7.424015 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912587 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649890 4.233975 4.798172 0.000000 5 N 5.478317 3.878246 5.597867 2.844121 0.000000 6 N 5.966885 5.181434 6.203094 3.087253 1.352380 7 N 7.662274 5.333634 5.655872 4.496096 2.188510 8 N 2.551514 5.245232 7.419558 2.769261 4.370993 9 N 9.342701 12.664023 13.174812 9.013440 10.137365 10 C 7.245763 5.847627 6.185670 4.064747 2.084073 11 C 6.630794 4.027334 5.250083 3.809322 1.344015 12 C 4.116620 2.997534 5.824504 2.421398 1.448513 13 C 4.044722 2.870360 4.881634 1.406520 2.498769 14 C 2.846715 2.994305 5.875190 2.438406 3.848746 15 C 3.698707 3.805800 5.595819 2.957749 5.055968 16 C 1.735131 4.216574 7.166718 2.940513 4.274546 17 C 1.718676 6.329075 9.533679 4.990692 5.948549 18 C 2.540309 6.336587 8.793458 4.088605 5.349901 19 C 8.188290 11.553497 12.277544 7.984612 9.145305 20 C 3.985198 7.619493 9.496116 4.762897 6.048652 21 C 4.700394 8.699364 10.845628 6.079197 7.033722 22 C 6.072947 9.922676 11.644787 6.964000 7.935964 23 C 6.758911 10.192088 11.232519 6.768065 7.978591 24 C 6.291654 9.293182 9.936093 5.616495 7.124758 25 C 4.977406 7.977677 8.996454 4.482308 6.110481 26 C 5.272013 2.370511 3.620362 2.359419 3.015922 27 C 6.427140 3.618994 2.345918 2.652815 3.658464 28 C 7.589508 4.071031 1.345600 4.035727 4.671498 29 C 7.833572 3.614200 2.349418 4.946731 5.143878 30 C 6.920608 2.343969 3.605362 4.795837 4.706549 31 C 5.607235 1.357382 4.059425 3.682316 3.678127 32 H 8.031421 6.921889 6.834374 4.789870 3.126075 33 H 6.815803 3.428476 5.047671 4.298583 2.133718 34 H 4.126714 4.773930 5.744286 0.976757 3.226561 35 H 2.845943 2.276815 6.219220 3.354607 4.119410 36 H 2.454164 7.241797 10.612193 6.053620 6.876688 37 H 4.424177 8.704484 11.368460 6.578825 7.285027 38 H 6.770031 10.780638 12.690425 7.983528 8.781525 39 H 7.115364 9.736220 9.779980 5.803475 7.450218 40 H 4.918848 7.365192 7.991802 3.636841 5.617971 41 H 6.570409 4.507546 2.585150 2.259024 3.775763 42 H 8.865247 4.503370 2.589682 5.989544 6.111293 43 H 7.355776 2.554364 4.505760 5.762298 5.433493 44 H 4.185642 2.295044 6.138831 3.358724 2.074193 45 H 3.534312 3.822501 6.767263 2.725058 2.042798 46 H 4.195668 4.643424 5.469958 2.619015 5.176606 47 H 3.435528 4.390287 6.570779 3.937690 5.960499 48 H 4.593134 3.474841 4.882224 3.363342 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436805 6.424543 0.000000 9 N 9.142700 11.224955 7.628817 0.000000 10 C 1.317460 1.358414 5.728637 9.908204 0.000000 11 C 2.200894 1.318890 5.661468 11.305698 2.087221 12 C 2.438189 3.602627 3.365141 10.020843 3.475684 13 C 3.302990 4.416518 2.969021 10.004195 4.296507 14 C 4.613319 5.899413 2.476917 10.046567 5.731515 15 C 5.742060 6.935320 3.180473 10.373884 6.785913 16 C 4.721734 6.437759 1.300356 8.885932 5.991399 17 C 6.056068 8.061162 2.302756 7.749726 7.368497 18 C 5.252244 7.373483 1.381612 6.857545 6.554300 19 C 8.217007 10.357857 6.488714 1.157267 9.068106 20 C 5.625537 7.859875 2.467325 5.383988 6.844033 21 C 6.528411 8.775473 3.729646 4.825812 7.701767 22 C 7.243579 9.488723 4.874539 3.504942 8.308069 23 C 7.164703 9.371558 5.086822 2.591442 8.136692 24 C 6.349333 8.516882 4.253992 3.506254 7.325002 25 C 5.527311 7.722174 2.875686 4.827685 6.637708 26 C 4.031332 4.377954 4.429005 11.343446 4.664817 27 C 4.406067 4.487620 5.191671 11.523262 4.790842 28 C 5.488893 5.064308 6.537642 12.839366 5.638505 29 C 6.178774 5.521628 7.207366 13.921171 6.310892 30 C 5.918417 5.428884 6.683419 13.782418 6.215464 31 C 4.911779 4.875595 5.357621 12.558064 5.440485 32 H 2.098082 2.150770 6.349056 9.607338 1.080977 33 H 3.229779 2.145388 6.157776 12.253268 3.146329 34 H 3.235885 5.018478 1.929502 8.155144 4.373610 35 H 5.091607 6.135393 3.316868 10.938081 6.148668 36 H 6.929918 8.955641 3.345055 7.701089 8.226911 37 H 6.897963 9.097754 4.065621 5.629533 8.095531 38 H 8.071001 10.295169 5.830990 3.486234 9.102801 39 H 6.606557 8.662603 4.894176 3.488737 7.462164 40 H 5.122372 7.213202 2.531147 5.640913 6.211079 41 H 4.199306 4.553879 4.943583 10.726036 4.595108 42 H 7.124730 6.246310 8.280079 14.923855 7.134973 43 H 6.711414 6.097400 7.438471 14.688002 6.981610 44 H 3.264289 3.957659 4.076534 10.949358 4.120785 45 H 2.522141 4.181759 2.755644 9.193635 3.747486 46 H 5.637460 6.960706 3.005669 9.656588 6.664919 47 H 6.639160 7.924159 3.473296 10.550660 7.744958 48 H 6.092323 6.951992 4.187280 11.338652 6.995596 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387864 1.551793 0.000000 14 C 4.799266 2.545000 1.563319 0.000000 15 C 5.895747 3.918994 2.562195 1.535135 0.000000 16 C 5.460961 2.976558 2.526617 1.506870 2.481707 17 C 7.237154 4.808352 4.825878 3.916767 4.665666 18 C 6.682242 4.390947 4.276525 3.673135 4.351131 19 C 10.351926 8.950627 8.926306 8.920863 9.277153 20 C 7.385794 5.362764 5.287022 4.937537 5.489068 21 C 8.363962 6.396521 6.524307 6.143583 6.775144 22 C 9.235643 7.470954 7.588830 7.340803 7.892281 23 C 9.235490 7.660091 7.623390 7.539373 7.942120 24 C 8.358932 6.822898 6.598894 6.600135 6.884940 25 C 7.391469 5.631191 5.347281 5.240384 5.574314 26 C 3.311989 2.515357 1.525467 2.537235 2.998609 27 C 3.731020 3.582971 2.536060 3.621108 3.663296 28 C 4.390865 4.718160 3.805955 4.763975 4.653398 29 C 4.696746 5.075495 4.348072 5.118546 5.093796 30 C 4.365338 4.385766 3.844213 4.417135 4.636448 31 C 3.675498 3.103685 2.557340 3.122550 3.616543 32 H 3.130745 4.462272 5.222134 6.634950 7.636027 33 H 1.080389 2.862038 3.592682 4.875947 5.919923 34 H 4.384449 2.659777 1.930755 2.487756 3.083540 35 H 4.915130 2.739744 2.164000 1.091829 2.153636 36 H 8.160470 5.769447 5.885356 4.952580 5.662282 37 H 8.605893 6.548341 6.812578 6.305913 7.047812 38 H 10.068524 8.329324 8.548116 8.269992 8.869707 39 H 8.607490 7.279437 6.940911 7.076528 7.227911 40 H 6.849181 5.148883 4.635178 4.618622 4.803431 41 H 4.020778 3.828563 2.732591 3.865131 3.816864 42 H 5.526921 6.122381 5.430866 6.168568 6.056903 43 H 5.009415 5.062145 4.689651 5.088551 5.347407 44 H 2.724531 1.089771 2.184638 2.815763 4.227370 45 H 3.298831 1.089333 2.176865 2.736180 4.181806 46 H 6.072178 4.220914 2.782428 2.168840 1.091215 47 H 6.848085 4.711703 3.512103 2.171720 1.091911 48 H 5.883356 4.244958 2.833853 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606031 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226722 0.000000 21 C 4.717857 3.027466 2.501068 3.716758 1.398980 22 C 5.973232 4.402503 3.771874 2.452088 2.418959 23 C 6.320295 5.196797 4.266118 1.434176 2.792547 24 C 5.541841 4.933545 3.763098 2.452553 2.418761 25 C 4.160345 3.753866 2.487028 3.717967 1.398167 26 C 3.869714 6.254571 5.763591 10.293906 6.770145 27 C 4.878026 7.244877 6.564946 10.538139 7.382439 28 C 6.127616 8.532006 7.913567 11.874380 8.759856 29 C 6.575957 8.988992 8.555619 12.916949 9.552387 30 C 5.869605 8.217453 7.963347 12.727863 9.094801 31 C 4.530670 6.859861 6.611976 11.483305 7.765744 32 H 6.776077 7.968529 7.066377 8.861386 7.144820 33 H 5.741008 7.650163 7.229975 11.269656 8.082851 34 H 2.448332 4.198265 3.183703 7.098951 3.787536 35 H 2.120210 4.266231 4.331742 9.798996 5.703156 36 H 3.489827 1.079255 2.204843 6.597065 2.932503 37 H 4.820725 2.742296 2.723914 4.581860 2.158091 38 H 6.859414 5.066818 4.644552 2.672308 3.401577 39 H 6.183865 5.870717 4.631890 2.673248 3.401376 40 H 3.783056 4.021831 2.686337 4.590884 2.147741 41 H 4.900822 7.148286 6.294727 9.783825 6.925959 42 H 7.639238 10.054332 9.631249 13.935243 10.622324 43 H 6.509879 8.772610 8.658956 13.615414 9.865341 44 H 3.390316 5.162768 5.012916 9.863255 6.125623 45 H 2.567124 3.953385 3.546069 8.109835 4.479598 46 H 2.769494 4.793369 4.199229 8.596828 5.102556 47 H 2.685398 4.465288 4.391477 9.444789 5.586423 48 H 3.436861 5.699106 5.407450 10.257608 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034587 9.074336 9.030411 7.929647 6.722213 27 C 8.706893 9.614733 9.372732 8.158693 7.075368 28 C 10.087016 10.996325 10.732076 9.497219 8.436763 29 C 10.841929 11.850205 11.712325 10.532937 9.391972 30 C 10.317982 11.425032 11.449087 10.364600 9.136136 31 C 8.964093 10.093773 10.177028 9.143607 7.884641 32 H 7.911549 8.349517 8.073650 7.316599 6.821333 33 H 9.087886 10.044804 10.102605 9.209419 8.161453 34 H 5.111311 6.001083 5.843997 4.730860 3.544420 35 H 6.797341 8.065859 8.394498 7.543136 6.170688 36 H 2.929081 4.246130 5.260295 5.270797 4.274874 37 H 1.083932 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867489 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082824 41 H 8.269336 9.062932 8.689302 7.422405 6.439971 42 H 11.918742 12.916333 12.750171 11.550411 10.430825 43 H 11.041094 12.200238 12.307986 11.270279 10.009344 44 H 7.080200 8.232710 8.543719 7.774631 6.545615 45 H 5.410988 6.505196 6.800877 6.088308 4.905837 46 H 6.455749 7.444889 7.324861 6.171329 4.940049 47 H 6.781060 7.939140 8.094356 7.132275 5.818774 48 H 7.837390 8.942176 8.944702 7.837453 6.554461 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635024 5.624339 6.446071 7.207886 7.217189 33 H 3.157107 3.669652 4.074422 4.071721 3.605415 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761570 4.036352 4.988119 5.044745 4.092802 36 H 7.308933 8.320413 9.602253 10.029061 9.213591 37 H 8.333468 9.146112 10.511833 11.152711 10.504654 38 H 10.049743 10.635809 12.019100 12.842906 12.371268 39 H 8.154166 8.199444 9.485710 10.614132 10.587069 40 H 5.908143 6.144802 7.484294 8.489317 8.325921 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736717 3.983695 4.915466 4.970123 4.035671 45 H 3.460783 4.488901 5.708141 6.128151 5.421869 46 H 3.319673 3.649496 4.729398 5.435584 5.219410 47 H 4.008631 4.724912 5.635377 5.959182 5.407619 48 H 2.672429 3.194760 3.928533 4.238829 3.853482 31 32 33 34 35 31 C 0.000000 32 H 6.478667 0.000000 33 H 3.111004 4.160716 0.000000 34 H 4.435243 5.004050 4.964390 0.000000 35 H 2.826505 7.126603 4.787647 3.488937 0.000000 36 H 7.858766 8.777822 8.578488 5.238590 5.210599 37 H 9.129064 8.372425 9.263738 5.639223 6.806671 38 H 11.024684 9.101770 10.880966 7.023334 8.932356 39 H 9.441635 7.364129 9.483602 5.015708 8.082019 40 H 7.132803 6.461961 7.580690 2.761213 5.632142 41 H 3.363317 5.285678 4.227983 3.181216 4.520387 42 H 3.383823 7.988030 4.836113 6.933092 6.051102 43 H 2.132349 8.003841 4.109347 6.554703 4.561180 44 H 2.796543 5.157870 2.684957 3.642919 2.565401 45 H 4.097459 4.597666 3.787445 2.557356 3.027410 46 H 4.243301 7.408108 6.250015 2.659218 3.059987 47 H 4.430736 8.591753 6.841194 3.889447 2.515437 48 H 3.071877 7.889229 5.747723 3.759626 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316796 0.000000 38 H 4.708838 2.456552 0.000000 39 H 6.282345 4.951178 4.297159 0.000000 40 H 4.743910 4.291756 4.950673 2.470787 0.000000 41 H 8.224236 8.819855 10.106334 7.360486 5.463469 42 H 11.090376 12.235002 13.914194 11.590705 9.507970 43 H 9.719730 11.143839 13.114548 11.545693 9.241636 44 H 6.058449 7.090623 9.037097 8.289220 6.108494 45 H 4.861874 5.513385 7.321427 6.658392 4.598306 46 H 5.801134 6.886458 8.469181 6.398281 4.060781 47 H 5.352441 6.962351 8.867709 7.551694 5.161216 48 H 6.692333 8.111157 9.929691 8.105090 5.719147 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474225 5.969103 4.509647 0.000000 45 H 4.571753 7.185848 6.067294 1.770541 0.000000 46 H 3.490884 6.389663 6.052991 4.763505 4.409059 47 H 4.893814 6.872698 5.986172 4.913127 4.827650 48 H 3.557310 5.134216 4.548555 4.419587 4.743736 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724437 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754606630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-66937.chk" B after Tr= 0.000013 0.000015 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000010 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2783 368. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000101 0.000000247 -0.000000009 2 9 0.000000328 0.000000826 0.000000460 3 9 -0.000000017 0.000000577 0.000000056 4 8 -0.000000096 -0.000000088 -0.000000012 5 7 0.000000487 -0.000000039 0.000000281 6 7 0.000000420 -0.000000354 0.000000377 7 7 0.000000540 -0.000000148 0.000000607 8 7 -0.000000215 0.000000052 -0.000000305 9 7 -0.000000565 -0.000001607 -0.000000901 10 6 0.000000576 -0.000000640 0.000000360 11 6 0.000000544 0.000000034 0.000000699 12 6 0.000000360 0.000000071 0.000000311 13 6 -0.000000017 0.000000247 0.000000085 14 6 -0.000000066 0.000000473 -0.000000013 15 6 -0.000000372 0.000000612 -0.000000174 16 6 0.000000044 0.000000189 -0.000000041 17 6 -0.000000128 0.000000141 -0.000000084 18 6 -0.000000165 -0.000000285 -0.000000137 19 6 -0.000000241 -0.000001527 -0.000000533 20 6 -0.000000200 -0.000000488 -0.000000364 21 6 -0.000000261 -0.000000806 -0.000000387 22 6 -0.000000346 -0.000000928 -0.000000465 23 6 -0.000000381 -0.000001088 -0.000000662 24 6 -0.000000402 -0.000000918 -0.000000624 25 6 -0.000000364 -0.000000441 -0.000000449 26 6 0.000000158 0.000000527 0.000000225 27 6 0.000000012 0.000000434 0.000000111 28 6 -0.000000003 0.000000635 0.000000220 29 6 0.000000166 0.000000911 0.000000308 30 6 0.000000231 0.000000950 0.000000443 31 6 0.000000184 0.000000743 0.000000400 32 1 0.000000595 -0.000000705 0.000000445 33 1 0.000000613 0.000000245 0.000000694 34 1 -0.000000040 -0.000000029 -0.000000082 35 1 0.000000074 0.000000707 0.000000183 36 1 -0.000000140 -0.000000055 -0.000000140 37 1 -0.000000124 -0.000000639 -0.000000239 38 1 -0.000000233 -0.000001162 -0.000000449 39 1 -0.000000461 -0.000000987 -0.000000682 40 1 -0.000000363 -0.000000470 -0.000000474 41 1 -0.000000079 0.000000247 -0.000000035 42 1 0.000000166 0.000001056 0.000000382 43 1 0.000000324 0.000001170 0.000000559 44 1 0.000000356 0.000000287 0.000000409 45 1 0.000000300 0.000000061 0.000000324 46 1 -0.000000404 0.000000448 -0.000000313 47 1 -0.000000404 0.000000724 -0.000000246 48 1 -0.000000289 0.000000791 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001607 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000046 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= -7.73D-12 DEPred=-2.92D-12 R= 2.65D+00 Trust test= 2.65D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.57663006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979428D-03 Quartic linear search produced a step of -0.34141. Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 0.00000 -0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 -0.00000 0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 0.00000 2.48964 R11 2.56703 0.00000 -0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88272 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 -0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03950 0.00000 -0.00000 0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 -0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 -0.00000 0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 -0.00000 0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 -0.00000 0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61181 0.00000 -0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 -0.00000 0.00000 -0.00000 1.56223 A2 1.86451 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 0.000016 0.000004 NO Predicted change in Energy=-2.507819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977007 7.926769 6.671597 2 9 0 -1.995476 10.816290 2.821813 3 9 0 2.361785 9.384846 -0.060047 4 8 0 1.085298 8.420448 4.463554 5 7 0 1.126575 11.194113 5.091353 6 7 0 2.136222 10.915695 5.946939 7 7 0 2.712314 12.610423 4.572631 8 7 0 -0.491012 7.381820 6.489707 9 7 0 3.766937 4.254412 11.993164 10 6 0 3.059174 11.788201 5.596803 11 6 0 1.491633 12.203730 4.282786 12 6 0 -0.102524 10.427939 5.113346 13 6 0 -0.055458 9.191604 4.176691 14 6 0 -1.349965 8.337165 4.372011 15 6 0 -1.364789 7.114924 3.443278 16 6 0 -1.476351 7.878740 5.801882 17 6 0 -2.193027 7.230523 8.033384 18 6 0 -0.873611 7.014397 7.765431 19 6 0 2.984408 4.723155 11.280988 20 6 0 0.121740 6.432065 8.682923 21 6 0 -0.114298 6.373290 10.060593 22 6 0 0.817892 5.811711 10.914939 23 6 0 2.013771 5.303426 10.398940 24 6 0 2.264808 5.364291 9.025742 25 6 0 1.323495 5.925040 8.179355 26 6 0 0.066495 9.650692 2.727065 27 6 0 1.175792 9.299313 1.962188 28 6 0 1.278323 9.739988 0.654533 29 6 0 0.313159 10.529158 0.055914 30 6 0 -0.798748 10.887123 0.807610 31 6 0 -0.898476 10.445636 2.113511 32 1 0 4.014087 11.838662 6.100893 33 1 0 0.844483 12.606663 3.517225 34 1 0 0.922081 7.982245 5.321104 35 1 0 -2.207824 8.970836 4.138283 36 1 0 -2.743217 7.005213 8.934116 37 1 0 -1.027513 6.784395 10.475251 38 1 0 0.628442 5.772149 11.981178 39 1 0 3.192585 4.970495 8.627361 40 1 0 1.512920 5.967212 7.114064 41 1 0 1.952790 8.684031 2.394456 42 1 0 0.432511 10.852800 -0.970796 43 1 0 -1.588978 11.502873 0.395265 44 1 0 -0.928855 11.082244 4.836463 45 1 0 -0.243762 10.104471 6.143912 46 1 0 -0.480476 6.499500 3.616469 47 1 0 -2.253818 6.508271 3.627319 48 1 0 -1.373896 7.424022 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912593 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649892 4.233975 4.798171 0.000000 5 N 5.478329 3.878242 5.597866 2.844125 0.000000 6 N 5.966902 5.181430 6.203084 3.087252 1.352380 7 N 7.662287 5.333626 5.655875 4.496105 2.188510 8 N 2.551514 5.245230 7.419558 2.769260 4.370990 9 N 9.342702 12.664017 13.174813 9.013438 10.137355 10 C 7.245780 5.847621 6.185662 4.064750 2.084073 11 C 6.630804 4.027327 5.250092 3.809332 1.344015 12 C 4.116631 2.997533 5.824504 2.421399 1.448513 13 C 4.044727 2.870360 4.881634 1.406520 2.498769 14 C 2.846714 2.994304 5.875190 2.438406 3.848747 15 C 3.698699 3.805798 5.595819 2.957750 5.055969 16 C 1.735131 4.216575 7.166718 2.940513 4.274549 17 C 1.718676 6.329078 9.533679 4.990694 5.948559 18 C 2.540309 6.336587 8.793459 4.088606 5.349903 19 C 8.188291 11.553492 12.277545 7.984610 9.145295 20 C 3.985198 7.619491 9.496117 4.762896 6.048650 21 C 4.700393 8.699369 10.845636 6.079205 7.033737 22 C 6.072947 9.922678 11.644793 6.964006 7.935975 23 C 6.758911 10.192084 11.232520 6.768064 7.978583 24 C 6.291655 9.293172 9.936087 5.616484 7.124733 25 C 4.977407 7.977666 8.996447 4.482296 6.110456 26 C 5.272016 2.370511 3.620362 2.359419 3.015920 27 C 6.427141 3.618994 2.345918 2.652814 3.658464 28 C 7.589509 4.071031 1.345600 4.035727 4.671496 29 C 7.833574 3.614200 2.349418 4.946731 5.143875 30 C 6.920610 2.343969 3.605362 4.795836 4.706545 31 C 5.607239 1.357382 4.059424 3.682316 3.678123 32 H 8.031439 6.921883 6.834361 4.789871 3.126075 33 H 6.815809 3.428469 5.047691 4.298595 2.133718 34 H 4.126717 4.773930 5.744286 0.976757 3.226561 35 H 2.845944 2.276815 6.219221 3.354607 4.119408 36 H 2.454163 7.241800 10.612194 6.053622 6.876700 37 H 4.424175 8.704495 11.368473 6.578840 7.285058 38 H 6.770030 10.780644 12.690436 7.983538 8.781545 39 H 7.115366 9.736204 9.779968 5.803457 7.450179 40 H 4.918850 7.365176 7.991787 3.636816 5.617928 41 H 6.570409 4.507546 2.585150 2.259023 3.775764 42 H 8.865249 4.503370 2.589682 5.989544 6.111290 43 H 7.355779 2.554364 4.505760 5.762298 5.433489 44 H 4.185650 2.295043 6.138833 3.358725 2.074193 45 H 3.534326 3.822502 6.767262 2.725057 2.042798 46 H 4.195660 4.643423 5.469958 2.619016 5.176609 47 H 3.435515 4.390286 6.570779 3.937691 5.960500 48 H 4.593127 3.474839 4.882225 3.363344 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436804 6.424544 0.000000 9 N 9.142689 11.224948 7.628817 0.000000 10 C 1.317460 1.358414 5.728638 9.908195 0.000000 11 C 2.200894 1.318890 5.661467 11.305689 2.087221 12 C 2.438189 3.602627 3.365135 10.020832 3.475684 13 C 3.302988 4.416520 2.969019 10.004191 4.296507 14 C 4.613319 5.899414 2.476917 10.046568 5.731516 15 C 5.742060 6.935324 3.180479 10.373895 6.785915 16 C 4.721739 6.437763 1.300355 8.885932 5.991405 17 C 6.056084 8.061173 2.302756 7.749727 7.368512 18 C 5.252251 7.373489 1.381613 6.857546 6.554308 19 C 8.216998 10.357851 6.488715 1.157267 9.068099 20 C 5.625538 7.859877 2.467325 5.383989 6.844037 21 C 6.528433 8.775494 3.729648 4.825812 7.701793 22 C 7.243596 9.488740 4.874541 3.504942 8.308089 23 C 7.164696 9.371554 5.086822 2.591442 8.136688 24 C 6.349303 8.516859 4.253991 3.506254 7.324975 25 C 5.527282 7.722151 2.875684 4.827685 6.637682 26 C 4.031326 4.377954 4.429004 11.343444 4.664812 27 C 4.406058 4.487623 5.191670 11.523261 4.790837 28 C 5.488883 5.064309 6.537642 12.839365 5.638497 29 C 6.178765 5.521625 7.207366 13.921169 6.310882 30 C 5.918409 5.428877 6.683418 13.782415 6.215455 31 C 4.911773 4.875590 5.357620 12.558061 5.440478 32 H 2.098082 2.150770 6.349058 9.607330 1.080977 33 H 3.229779 2.145388 6.157773 12.253260 3.146329 34 H 3.235882 5.018483 1.929501 8.155142 4.373611 35 H 5.091606 6.135390 3.316868 10.938080 6.148667 36 H 6.929937 8.955654 3.345055 7.701090 8.226930 37 H 6.898005 9.097792 4.065625 5.629532 8.095575 38 H 8.071030 10.295197 5.830993 3.486234 9.102834 39 H 6.606509 8.662562 4.894174 3.488737 7.462117 40 H 5.122321 7.213160 2.531143 5.640913 6.211030 41 H 4.199299 4.553886 4.943582 10.726036 4.595105 42 H 7.124720 6.246305 8.280079 14.923853 7.134963 43 H 6.711406 6.097390 7.438470 14.687998 6.981599 44 H 3.264291 3.957657 4.076526 10.949344 4.120785 45 H 2.522144 4.181758 2.755637 9.193621 3.747488 46 H 5.637462 6.960713 3.005677 9.656602 6.664923 47 H 6.639162 7.924161 3.473303 10.550674 7.744960 48 H 6.092321 6.951994 4.187285 11.338663 6.995595 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387868 1.551793 0.000000 14 C 4.799268 2.545000 1.563318 0.000000 15 C 5.895751 3.918994 2.562195 1.535135 0.000000 16 C 5.460964 2.976559 2.526617 1.506870 2.481707 17 C 7.237161 4.808357 4.825881 3.916767 4.665663 18 C 6.682244 4.390946 4.276525 3.673136 4.351134 19 C 10.351919 8.950616 8.926302 8.920864 9.277164 20 C 7.385793 5.362759 5.287020 4.937538 5.489074 21 C 8.363977 6.396529 6.524314 6.143586 6.775146 22 C 9.235654 7.470958 7.588835 7.340806 7.892286 23 C 9.235484 7.660081 7.623387 7.539374 7.942129 24 C 8.358909 6.822876 6.598883 6.600134 6.884954 25 C 7.391447 5.631168 5.347269 5.240382 5.574327 26 C 3.311992 2.515357 1.525467 2.537235 2.998609 27 C 3.731028 3.582971 2.536060 3.621108 3.663296 28 C 4.390871 4.718160 3.805955 4.763975 4.653397 29 C 4.696747 5.075495 4.348072 5.118546 5.093795 30 C 4.365335 4.385766 3.844213 4.417135 4.636447 31 C 3.675496 3.103685 2.557340 3.122550 3.616542 32 H 3.130745 4.462273 5.222133 6.634951 7.636029 33 H 1.080389 2.862037 3.592689 4.875948 5.919928 34 H 4.384453 2.659774 1.930755 2.487758 3.083545 35 H 4.915127 2.739742 2.164000 1.091829 2.153636 36 H 8.160479 5.769454 5.885359 4.952580 5.662278 37 H 8.605923 6.548362 6.812592 6.305918 7.047811 38 H 10.068545 8.329335 8.548124 8.269995 8.869710 39 H 8.607454 7.279405 6.940894 7.076526 7.227928 40 H 6.849143 5.148847 4.635157 4.618619 4.803449 41 H 4.020789 3.828563 2.732591 3.865131 3.816865 42 H 5.526922 6.122381 5.430866 6.168568 6.056902 43 H 5.009409 5.062145 4.689651 5.088550 5.347406 44 H 2.724528 1.089772 2.184638 2.815761 4.227367 45 H 3.298830 1.089333 2.176865 2.736181 4.181808 46 H 6.072185 4.220915 2.782429 2.168840 1.091215 47 H 6.848087 4.711702 3.512103 2.171720 1.091911 48 H 5.883359 4.244957 2.833853 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027464 2.501068 3.716758 1.398980 22 C 5.973233 4.402502 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933547 3.763098 2.452553 2.418762 25 C 4.160344 3.753868 2.487028 3.717968 1.398167 26 C 3.869714 6.254573 5.763592 10.293903 6.770144 27 C 4.878026 7.244878 6.564946 10.538138 7.382439 28 C 6.127616 8.532006 7.913567 11.874380 8.759856 29 C 6.575957 8.988993 8.555619 12.916947 9.552387 30 C 5.869605 8.217454 7.963347 12.727860 9.094800 31 C 4.530671 6.859863 6.611976 11.483302 7.765743 32 H 6.776083 7.968547 7.066386 8.861381 7.144826 33 H 5.741009 7.650166 7.229975 11.269649 8.082849 34 H 2.448333 4.198267 3.183705 7.098949 3.787536 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204843 6.597066 2.932503 37 H 4.820728 2.742292 2.723914 4.581859 2.158092 38 H 6.859416 5.066816 4.644552 2.672308 3.401577 39 H 6.183864 5.870720 4.631890 2.673248 3.401376 40 H 3.783054 4.021834 2.686337 4.590884 2.147741 41 H 4.900822 7.148286 6.294728 9.783825 6.925959 42 H 7.639238 10.054332 9.631249 13.935241 10.622324 43 H 6.509880 8.772612 8.658956 13.615411 9.865339 44 H 3.390314 5.162770 5.012912 9.863242 6.125616 45 H 2.567126 3.953393 3.546067 8.109821 4.479591 46 H 2.769494 4.793366 4.199233 8.596841 5.102564 47 H 2.685398 4.465283 4.391481 9.444803 5.586431 48 H 3.436861 5.699103 5.407453 10.257619 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034594 9.074341 9.030408 7.929637 6.722203 27 C 8.706900 9.614739 9.372731 8.158685 7.075359 28 C 10.087023 10.996331 10.732075 9.497211 8.436755 29 C 10.841936 11.850210 11.712324 10.532929 9.391964 30 C 10.317988 11.425036 11.449085 10.364591 9.136127 31 C 8.964098 10.093776 10.177025 9.143597 7.884632 32 H 7.911580 8.349542 8.073648 7.316570 6.821307 33 H 9.087897 10.044812 10.102599 9.209399 8.161434 34 H 5.111319 6.001089 5.843995 4.730850 3.544408 35 H 6.797342 8.065860 8.394497 7.543133 6.170686 36 H 2.929077 4.246128 5.260297 5.270800 4.274879 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269344 9.062938 8.689302 7.422397 6.439962 42 H 11.918748 12.916338 12.750170 11.550403 10.430817 43 H 11.041099 12.200241 12.307983 11.270270 10.009335 44 H 7.080204 8.232710 8.543708 7.774608 6.545592 45 H 5.410995 6.505198 6.800864 6.088282 4.905810 46 H 6.455753 7.444896 7.324873 6.171346 4.940066 47 H 6.781060 7.939144 8.094369 7.132295 5.818794 48 H 7.837393 8.942181 8.944711 7.837465 6.554472 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635017 5.624330 6.446060 7.207873 7.217178 33 H 3.157116 3.669669 4.074439 4.071732 3.605418 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761570 4.036353 4.988119 5.044746 4.092803 36 H 7.308935 8.320415 9.602254 10.029062 9.213592 37 H 8.333481 9.146125 10.511846 11.152723 10.504665 38 H 10.049752 10.635819 12.019110 12.842915 12.371276 39 H 8.154151 8.199429 9.485697 10.614119 10.587055 40 H 5.908124 6.144784 7.484278 8.489303 8.325905 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736718 3.983696 4.915468 4.970125 4.035673 45 H 3.460783 4.488900 5.708141 6.128151 5.421870 46 H 3.319673 3.649496 4.729398 5.435582 5.219408 47 H 4.008631 4.724913 5.635377 5.959181 5.407618 48 H 2.672429 3.194760 3.928533 4.238828 3.853481 31 32 33 34 35 31 C 0.000000 32 H 6.478659 0.000000 33 H 3.111005 4.160716 0.000000 34 H 4.435242 5.004051 4.964397 0.000000 35 H 2.826505 7.126602 4.787643 3.488938 0.000000 36 H 7.858768 8.777844 8.578492 5.238593 5.210598 37 H 9.129076 8.372476 9.263762 5.639237 6.806674 38 H 11.024692 9.101810 10.880982 7.023343 8.932358 39 H 9.441620 7.364077 9.483571 5.015691 8.082015 40 H 7.132787 6.461910 7.580657 2.761187 5.632137 41 H 3.363317 5.285672 4.228002 3.181216 4.520388 42 H 3.383823 7.988016 4.836123 6.933092 6.051103 43 H 2.132349 8.003830 4.109345 6.554703 4.561180 44 H 2.796544 5.157871 2.684952 3.642916 2.565397 45 H 4.097459 4.597668 3.787443 2.557351 3.027410 46 H 4.243300 7.408111 6.250024 2.659226 3.059987 47 H 4.430735 8.591756 6.841196 3.889452 2.515437 48 H 3.071875 7.889227 5.747728 3.759631 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316786 0.000000 38 H 4.708834 2.456552 0.000000 39 H 6.282350 4.951177 4.297159 0.000000 40 H 4.743916 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819868 10.106345 7.360471 5.463450 42 H 11.090377 12.235014 13.914203 11.590692 9.507955 43 H 9.719732 11.143850 13.114555 11.545679 9.241622 44 H 6.058453 7.090640 9.037104 8.289189 6.108461 45 H 4.861883 5.513408 7.321437 6.658356 4.598265 46 H 5.801130 6.886458 8.469185 6.398302 4.060804 47 H 5.352434 6.962344 8.867709 7.551719 5.161245 48 H 6.692329 8.111157 9.929694 8.105106 5.719162 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474227 5.969105 4.509648 0.000000 45 H 4.571752 7.185848 6.067295 1.770541 0.000000 46 H 3.490885 6.389661 6.052989 4.763504 4.409060 47 H 4.893816 6.872697 5.986171 4.913124 4.827651 48 H 3.557312 5.134215 4.548553 4.419585 4.743737 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724438 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754768728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 3001 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000033 0.000000336 -0.000000002 2 9 0.000000288 0.000000825 0.000000457 3 9 -0.000000019 0.000000583 0.000000059 4 8 -0.000000086 -0.000000049 -0.000000017 5 7 0.000000402 -0.000000201 0.000000375 6 7 0.000000400 -0.000000291 0.000000373 7 7 0.000000733 -0.000000228 0.000000664 8 7 -0.000000178 -0.000000086 -0.000000217 9 7 -0.000000427 -0.000001704 -0.000000776 10 6 0.000000531 -0.000000508 0.000000364 11 6 0.000000555 0.000000022 0.000000613 12 6 0.000000319 0.000000103 0.000000372 13 6 0.000000083 0.000000307 0.000000127 14 6 -0.000000085 0.000000426 0.000000008 15 6 -0.000000333 0.000000640 -0.000000173 16 6 -0.000000115 0.000000262 -0.000000072 17 6 -0.000000105 0.000000082 -0.000000118 18 6 -0.000000196 -0.000000215 -0.000000146 19 6 -0.000000645 -0.000001274 -0.000000907 20 6 -0.000000226 -0.000000474 -0.000000363 21 6 -0.000000201 -0.000000733 -0.000000319 22 6 -0.000000101 -0.000001002 -0.000000504 23 6 -0.000000321 -0.000001136 -0.000000546 24 6 -0.000000452 -0.000000973 -0.000000458 25 6 -0.000000278 -0.000000599 -0.000000442 26 6 0.000000131 0.000000501 0.000000200 27 6 0.000000016 0.000000461 0.000000110 28 6 0.000000017 0.000000649 0.000000211 29 6 0.000000154 0.000000906 0.000000310 30 6 0.000000221 0.000000952 0.000000438 31 6 0.000000228 0.000000735 0.000000372 32 1 0.000000549 -0.000000702 0.000000431 33 1 0.000000594 0.000000235 0.000000597 34 1 -0.000000082 -0.000000034 -0.000000096 35 1 0.000000052 0.000000680 0.000000173 36 1 -0.000000132 -0.000000053 -0.000000140 37 1 -0.000000109 -0.000000555 -0.000000233 38 1 -0.000000220 -0.000001075 -0.000000485 39 1 -0.000000532 -0.000001043 -0.000000701 40 1 -0.000000396 -0.000000524 -0.000000483 41 1 -0.000000075 0.000000260 -0.000000034 42 1 0.000000164 0.000001053 0.000000383 43 1 0.000000314 0.000001154 0.000000554 44 1 0.000000378 0.000000278 0.000000425 45 1 0.000000296 0.000000049 0.000000297 46 1 -0.000000395 0.000000442 -0.000000314 47 1 -0.000000392 0.000000734 -0.000000242 48 1 -0.000000288 0.000000786 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001704 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000079 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= 3.59D-11 DEPred=-2.51D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.52493377D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 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2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11178 A5 2.26132 -0.00000 0.00000 0.00000 0.00000 2.26133 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85609 A18 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 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0.00000 -3.12619 D102 0.01442 0.00000 0.00000 0.00000 0.00000 0.01443 D103 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.455804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976992 7.926812 6.671614 2 9 0 -1.995489 10.816261 2.821789 3 9 0 2.361820 9.384867 -0.060022 4 8 0 1.085303 8.420470 4.463571 5 7 0 1.126545 11.194136 5.091354 6 7 0 2.136179 10.915742 5.946963 7 7 0 2.712282 12.610450 4.572637 8 7 0 -0.491010 7.381813 6.489705 9 7 0 3.766929 4.254342 11.993132 10 6 0 3.059131 11.788248 5.596828 11 6 0 1.491609 12.203743 4.282776 12 6 0 -0.102547 10.427952 5.113339 13 6 0 -0.055460 9.191611 4.176693 14 6 0 -1.349960 8.337159 4.372011 15 6 0 -1.364765 7.114912 3.443287 16 6 0 -1.476346 7.878744 5.801885 17 6 0 -2.193012 7.230565 8.033401 18 6 0 -0.873603 7.014410 7.765437 19 6 0 2.984402 4.723101 11.280963 20 6 0 0.121746 6.432064 8.682921 21 6 0 -0.114257 6.373349 10.060601 22 6 0 0.817931 5.811754 10.914939 23 6 0 2.013769 5.303390 10.398923 24 6 0 2.264770 5.364194 9.025715 25 6 0 1.323461 5.924961 8.179337 26 6 0 0.066499 9.650691 2.727065 27 6 0 1.175809 9.299325 1.962202 28 6 0 1.278346 9.739995 0.654545 29 6 0 0.313176 10.529148 0.055913 30 6 0 -0.798744 10.887100 0.807596 31 6 0 -0.898478 10.445618 2.113499 32 1 0 4.014034 11.838727 6.100934 33 1 0 0.844469 12.606657 3.517197 34 1 0 0.922081 7.982260 5.321116 35 1 0 -2.207824 8.970820 4.138274 36 1 0 -2.743196 7.005272 8.934141 37 1 0 -1.027439 6.784516 10.475269 38 1 0 0.628510 5.772239 11.981185 39 1 0 3.192515 4.970337 8.627322 40 1 0 1.512857 5.967087 7.114038 41 1 0 1.952812 8.684057 2.394480 42 1 0 0.432532 10.852787 -0.970798 43 1 0 -1.588979 11.502836 0.395241 44 1 0 -0.928882 11.082247 4.836443 45 1 0 -0.243793 10.104491 6.143907 46 1 0 -0.480446 6.499499 3.616486 47 1 0 -2.253788 6.508250 3.627327 48 1 0 -1.373870 7.424003 2.396782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912578 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649881 4.233975 4.798172 0.000000 5 N 5.478289 3.878249 5.597860 2.844123 0.000000 6 N 5.966854 5.181437 6.203093 3.087260 1.352380 7 N 7.662246 5.333638 5.655859 4.496097 2.188510 8 N 2.551514 5.245236 7.419555 2.769258 4.371005 9 N 9.342700 12.664034 13.174791 9.013436 10.137401 10 C 7.245733 5.847631 6.185664 4.064751 2.084073 11 C 6.630768 4.027337 5.250069 3.809321 1.344015 12 C 4.116595 2.997535 5.824500 2.421398 1.448513 13 C 4.044712 2.870360 4.881634 1.406520 2.498769 14 C 2.846716 2.994302 5.875195 2.438407 3.848746 15 C 3.698723 3.805793 5.595829 2.957752 5.055969 16 C 1.735131 4.216573 7.166720 2.940509 4.274543 17 C 1.718677 6.329071 9.533678 4.990682 5.948529 18 C 2.540309 6.336588 8.793454 4.088598 5.349899 19 C 8.188289 11.553508 12.277525 7.984607 9.145337 20 C 3.985198 7.619497 9.496107 4.762890 6.048662 21 C 4.700397 8.699362 10.845607 6.079177 7.033704 22 C 6.072950 9.922676 11.644763 6.963982 7.935958 23 C 6.758910 10.192097 11.232503 6.768060 7.978618 24 C 6.291651 9.293199 9.936088 5.616505 7.124814 25 C 4.977402 7.977692 8.996453 4.482321 6.110533 26 C 5.272008 2.370511 3.620362 2.359419 3.015921 27 C 6.427139 3.618994 2.345918 2.652815 3.658460 28 C 7.589510 4.071031 1.345600 4.035727 4.671493 29 C 7.833573 3.614200 2.349418 4.946731 5.143875 30 C 6.920605 2.343969 3.605362 4.795836 4.706548 31 C 5.607230 1.357382 4.059424 3.682316 3.678127 32 H 8.031389 6.921893 6.834371 4.789875 3.126075 33 H 6.815781 3.428480 5.047651 4.298579 2.133718 34 H 4.126705 4.773931 5.744285 0.976757 3.226568 35 H 2.845942 2.276812 6.219226 3.354607 4.119407 36 H 2.454164 7.241792 10.612193 6.053609 6.876663 37 H 4.424182 8.704472 11.368432 6.578794 7.284980 38 H 6.770035 10.780634 12.690395 7.983503 8.781502 39 H 7.115360 9.736243 9.779983 5.803497 7.450300 40 H 4.918842 7.365214 7.991814 3.636876 5.618054 41 H 6.570409 4.507546 2.585150 2.259024 3.775758 42 H 8.865249 4.503370 2.589682 5.989544 6.111289 43 H 7.355773 2.554363 4.505760 5.762298 5.433493 44 H 4.185616 2.295044 6.138826 3.358724 2.074193 45 H 3.534281 3.822502 6.767260 2.725059 2.042797 46 H 4.195685 4.643418 5.469967 2.619017 5.176608 47 H 3.435553 4.390281 6.570791 3.937692 5.960499 48 H 4.593148 3.474832 4.882238 3.363346 5.265615 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424553 0.000000 9 N 9.142743 11.224997 7.628815 0.000000 10 C 1.317460 1.358414 5.728648 9.908250 0.000000 11 C 2.200894 1.318890 5.661478 11.305734 2.087221 12 C 2.438189 3.602627 3.365152 10.020870 3.475684 13 C 3.302993 4.416518 2.969023 10.004199 4.296508 14 C 4.613320 5.899413 2.476915 10.046562 5.731515 15 C 5.742065 6.935322 3.180464 10.373861 6.785917 16 C 4.721731 6.437756 1.300356 8.885930 5.991396 17 C 6.056042 8.061139 2.302756 7.749726 7.368471 18 C 5.252240 7.373480 1.381612 6.857544 6.554296 19 C 8.217046 10.357894 6.488713 1.157267 9.068147 20 C 5.625547 7.859884 2.467324 5.383988 6.844042 21 C 6.528385 8.775449 3.729643 4.825813 7.701739 22 C 7.243567 9.488711 4.874537 3.504942 8.308054 23 C 7.164735 9.371588 5.086820 2.591442 8.136724 24 C 6.349404 8.516948 4.253993 3.506253 7.325077 25 C 5.527377 7.722232 2.875687 4.827684 6.637773 26 C 4.031336 4.377953 4.429005 11.343445 4.664818 27 C 4.406068 4.487613 5.191669 11.523251 4.790840 28 C 5.488893 5.064299 6.537640 12.839353 5.638502 29 C 6.178775 5.521623 7.207365 13.921163 6.310891 30 C 5.918419 5.428883 6.683420 13.782418 6.215466 31 C 4.911782 4.875597 5.357622 12.558068 5.440488 32 H 2.098082 2.150770 6.349067 9.607390 1.080977 33 H 3.229779 2.145388 6.157784 12.253301 3.146329 34 H 3.235897 5.018484 1.929498 8.155141 4.373619 35 H 5.091605 6.135391 3.316869 10.938081 6.148666 36 H 6.929885 8.955612 3.345055 7.701089 8.226878 37 H 6.897903 9.097697 4.065616 5.629533 8.095466 38 H 8.070968 10.295136 5.830987 3.486234 9.102763 39 H 6.606664 8.662703 4.894177 3.488736 7.462278 40 H 5.122477 7.213294 2.531150 5.640913 6.211184 41 H 4.199307 4.553869 4.943580 10.726021 4.595104 42 H 7.124731 6.246303 8.280078 14.923844 7.134971 43 H 6.711416 6.097401 7.438472 14.688005 6.981612 44 H 3.264288 3.957660 4.076545 10.949389 4.120785 45 H 2.522138 4.181758 2.755661 9.193670 3.747484 46 H 5.637468 6.960708 3.005657 9.656558 6.664925 47 H 6.639164 7.924159 3.473284 10.550631 7.744961 48 H 6.092329 6.951994 4.187272 11.338628 6.995601 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387863 1.551793 0.000000 14 C 4.799265 2.544999 1.563319 0.000000 15 C 5.895746 3.918993 2.562195 1.535134 0.000000 16 C 5.460958 2.976555 2.526615 1.506869 2.481708 17 C 7.237135 4.808335 4.825871 3.916767 4.665675 18 C 6.682240 4.390947 4.276522 3.673134 4.351128 19 C 10.351959 8.950652 8.926309 8.920859 9.277132 20 C 7.385803 5.362774 5.287021 4.937535 5.489059 21 C 8.363944 6.396510 6.524295 6.143579 6.775140 22 C 9.235635 7.470952 7.588821 7.340799 7.892273 23 C 9.235517 7.660112 7.623392 7.539369 7.942101 24 C 8.358988 6.822941 6.598909 6.600133 6.884914 25 C 7.391519 5.631231 5.347297 5.240382 5.574290 26 C 3.311986 2.515356 1.525467 2.537236 2.998611 27 C 3.731011 3.582968 2.536060 3.621112 3.663303 28 C 4.390854 4.718156 3.805955 4.763979 4.653405 29 C 4.696738 5.075493 4.348072 5.118549 5.093800 30 C 4.365335 4.385765 3.844212 4.417136 4.636448 31 C 3.675498 3.103685 2.557339 3.122549 3.616541 32 H 3.130745 4.462272 5.222136 6.634951 7.636033 33 H 1.080389 2.862039 3.592679 4.875944 5.919919 34 H 4.384453 2.659782 1.930756 2.487754 3.083537 35 H 4.915128 2.739740 2.164000 1.091829 2.153637 36 H 8.160445 5.769427 5.885347 4.952581 5.662294 37 H 8.605846 6.548308 6.812555 6.305908 7.047817 38 H 10.068500 8.329310 8.548100 8.269987 8.869703 39 H 8.607573 7.279496 6.940936 7.076527 7.227878 40 H 6.849260 5.148945 4.635209 4.618622 4.803397 41 H 4.020766 3.828560 2.732591 3.865135 3.816875 42 H 5.526913 6.122378 5.430866 6.168571 6.056908 43 H 5.009414 5.062145 4.689651 5.088550 5.347405 44 H 2.724532 1.089772 2.184637 2.815761 4.227366 45 H 3.298831 1.089333 2.176866 2.736179 4.181807 46 H 6.072178 4.220914 2.782429 2.168840 1.091215 47 H 6.848084 4.711701 3.512104 2.171720 1.091911 48 H 5.883355 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738001 6.606031 5.700283 0.000000 20 C 3.598215 2.533295 1.473643 4.226722 0.000000 21 C 4.717856 3.027471 2.501068 3.716758 1.398980 22 C 5.973230 4.402506 3.771874 2.452088 2.418959 23 C 6.320293 5.196797 4.266117 1.434176 2.792547 24 C 5.541840 4.933543 3.763097 2.452553 2.418761 25 C 4.160344 3.753862 2.487027 3.717967 1.398167 26 C 3.869713 6.254567 5.763589 10.293904 6.770143 27 C 4.878026 7.244873 6.564942 10.538129 7.382432 28 C 6.127617 8.532004 7.913563 11.874368 8.759849 29 C 6.575958 8.988990 8.555617 12.916942 9.552383 30 C 5.869605 8.217450 7.963346 12.727863 9.094800 31 C 4.530669 6.859857 6.611975 11.483308 7.765745 32 H 6.776073 7.968501 7.066371 8.861432 7.144829 33 H 5.741005 7.650147 7.229975 11.269686 8.082861 34 H 2.448327 4.198254 3.183695 7.098948 3.787529 35 H 2.120210 4.266231 4.331743 9.798997 5.703157 36 H 3.489827 1.079255 2.204843 6.597065 2.932502 37 H 4.820723 2.742305 2.723914 4.581860 2.158091 38 H 6.859412 5.066823 4.644553 2.672308 3.401577 39 H 6.183865 5.870713 4.631889 2.673247 3.401376 40 H 3.783056 4.021824 2.686335 4.590884 2.147740 41 H 4.900823 7.148282 6.294722 9.783810 6.925950 42 H 7.639239 10.054331 9.631247 13.935233 10.622319 43 H 6.509879 8.772608 8.658956 13.615417 9.865341 44 H 3.390313 5.162754 5.012919 9.863284 6.125636 45 H 2.567122 3.953365 3.546071 8.109867 4.479613 46 H 2.769494 4.793378 4.199225 8.596800 5.102543 47 H 2.685399 4.465302 4.391476 9.444762 5.586412 48 H 3.436862 5.699114 5.407448 10.257587 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398118 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034574 9.074324 9.030409 7.929656 6.722223 27 C 8.706875 9.614715 9.372723 8.158696 7.075373 28 C 10.086998 10.996306 10.732065 9.497219 8.436765 29 C 10.841916 11.850191 11.712319 10.532940 9.391977 30 C 10.317973 11.425023 11.449087 10.364608 9.136144 31 C 8.964084 10.093766 10.177030 9.143618 7.884652 32 H 7.911517 8.349498 8.073685 7.316683 6.821405 33 H 9.087872 10.044799 10.102629 9.209468 8.161497 34 H 5.111291 6.001066 5.843992 4.730871 3.544433 35 H 6.797340 8.065859 8.394499 7.543138 6.170690 36 H 2.929089 4.246136 5.260295 5.270792 4.274869 37 H 1.083933 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867489 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388492 2.140879 1.082824 41 H 8.269314 9.062909 8.689289 7.422405 6.439974 42 H 11.918728 12.916318 12.750163 11.550412 10.430828 43 H 11.041088 12.200233 12.307988 11.270288 10.009353 44 H 7.080195 8.232713 8.543744 7.774673 6.545654 45 H 5.410979 6.505198 6.800906 6.088360 4.905887 46 H 6.455743 7.444877 7.324837 6.171295 4.940018 47 H 6.781062 7.939134 8.094334 7.132238 5.818739 48 H 7.837386 8.942167 8.944683 7.837428 6.554439 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635027 5.624339 6.446070 7.207887 7.217192 33 H 3.157100 3.669637 4.074405 4.071708 3.605408 34 H 3.200747 3.616814 4.999344 5.880457 5.636594 35 H 2.761572 4.036357 4.988124 5.044750 4.092805 36 H 7.308927 8.320410 9.602251 10.029060 9.213588 37 H 8.333446 9.146085 10.511808 11.152690 10.504637 38 H 10.049725 10.635784 12.019075 12.842887 12.371255 39 H 8.154184 8.199455 9.485718 10.614142 10.587084 40 H 5.908165 6.144821 7.484309 8.489332 8.325937 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736715 3.983691 4.915461 4.970120 4.035669 45 H 3.460783 4.488899 5.708139 6.128149 5.421868 46 H 3.319673 3.649502 4.729404 5.435585 5.219408 47 H 4.008633 4.724920 5.635386 5.959188 5.407620 48 H 2.672432 3.194770 3.928544 4.238834 3.853482 31 32 33 34 35 31 C 0.000000 32 H 6.478670 0.000000 33 H 3.111000 4.160716 0.000000 34 H 4.435243 5.004061 4.964392 0.000000 35 H 2.826505 7.126601 4.787644 3.488935 0.000000 36 H 7.858761 8.777785 8.578469 5.238579 5.210599 37 H 9.129047 8.372353 9.263699 5.639194 6.806669 38 H 11.024672 9.101725 10.880946 7.023311 8.932355 39 H 9.441653 7.364259 9.483674 5.015730 8.082021 40 H 7.132823 6.462075 7.580758 2.761251 5.632144 41 H 3.363317 5.285677 4.227967 3.181215 4.520392 42 H 3.383823 7.988030 4.836099 6.933092 6.051107 43 H 2.132349 8.003844 4.109343 6.554703 4.561181 44 H 2.796542 5.157870 2.684960 3.642923 2.565396 45 H 4.097459 4.597664 3.787446 2.557363 3.027406 46 H 4.243298 7.408117 6.250011 2.659215 3.059987 47 H 4.430734 8.591758 6.841190 3.889443 2.515438 48 H 3.071873 7.889236 5.747718 3.759624 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316815 0.000000 38 H 4.708848 2.456553 0.000000 39 H 6.282337 4.951178 4.297158 0.000000 40 H 4.743900 4.291756 4.950673 2.470787 0.000000 41 H 8.224232 8.819825 10.106304 7.360496 5.463489 42 H 11.090375 12.234982 13.914174 11.590712 9.507982 43 H 9.719728 11.143825 13.114538 11.545709 9.241652 44 H 6.058431 7.090597 9.037090 8.289277 6.108550 45 H 4.861850 5.513350 7.321416 6.658461 4.598378 46 H 5.801146 6.886460 8.469172 6.398238 4.060737 47 H 5.352460 6.962368 8.867711 7.551644 5.161165 48 H 6.692343 8.111160 9.929685 8.105058 5.719117 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474222 5.969099 4.509645 0.000000 45 H 4.571751 7.185846 6.067294 1.770541 0.000000 46 H 3.490894 6.389665 6.052987 4.763503 4.409061 47 H 4.893826 6.872704 5.986170 4.913123 4.827649 48 H 3.557324 5.134222 4.548551 4.419583 4.743737 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772171 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724435 0.0654636 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4755556368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000007 0.000021 -0.000025 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3270 3010. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1156. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000113 0.000000322 0.000000014 2 9 0.000000242 0.000000838 0.000000489 3 9 -0.000000081 0.000000573 0.000000103 4 8 -0.000000068 0.000000104 -0.000000086 5 7 0.000000463 -0.000000094 0.000000491 6 7 0.000000496 -0.000000626 0.000000127 7 7 0.000000633 -0.000000359 0.000000566 8 7 -0.000000105 -0.000000047 -0.000000123 9 7 -0.000000475 -0.000001654 -0.000000803 10 6 0.000000547 -0.000000247 0.000000581 11 6 0.000000495 0.000000150 0.000000497 12 6 0.000000291 0.000000331 0.000000376 13 6 0.000000146 0.000000041 0.000000211 14 6 -0.000000073 0.000000573 -0.000000034 15 6 -0.000000355 0.000000558 -0.000000212 16 6 -0.000000169 0.000000281 -0.000000036 17 6 -0.000000021 -0.000000013 -0.000000135 18 6 -0.000000221 -0.000000221 -0.000000133 19 6 -0.000000348 -0.000001467 -0.000000653 20 6 -0.000000264 -0.000000469 -0.000000412 21 6 -0.000000232 -0.000000730 -0.000000310 22 6 -0.000000490 -0.000000931 -0.000000381 23 6 -0.000000322 -0.000001112 -0.000000613 24 6 -0.000000343 -0.000000872 -0.000000736 25 6 -0.000000338 -0.000000548 -0.000000490 26 6 0.000000111 0.000000528 0.000000157 27 6 -0.000000051 0.000000439 0.000000132 28 6 0.000000109 0.000000653 0.000000046 29 6 0.000000125 0.000000875 0.000000392 30 6 0.000000206 0.000000984 0.000000453 31 6 0.000000283 0.000000755 0.000000255 32 1 0.000000586 -0.000000769 0.000000423 33 1 0.000000632 0.000000225 0.000000714 34 1 -0.000000102 -0.000000067 -0.000000115 35 1 0.000000056 0.000000623 0.000000185 36 1 -0.000000155 -0.000000044 -0.000000160 37 1 -0.000000113 -0.000000662 -0.000000245 38 1 -0.000000255 -0.000001163 -0.000000453 39 1 -0.000000441 -0.000000972 -0.000000692 40 1 -0.000000340 -0.000000457 -0.000000420 41 1 -0.000000082 0.000000212 -0.000000017 42 1 0.000000182 0.000001047 0.000000373 43 1 0.000000335 0.000001164 0.000000570 44 1 0.000000426 0.000000270 0.000000506 45 1 0.000000249 -0.000000028 0.000000265 46 1 -0.000000381 0.000000443 -0.000000296 47 1 -0.000000376 0.000000757 -0.000000247 48 1 -0.000000296 0.000000802 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001654 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000077 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= 7.73D-12 DEPred=-4.46D-11 R=-1.73D-01 Trust test=-1.73D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.56643412D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979431D-03 Quartic linear search produced a step of -0.54790. Iteration 1 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 -0.00000 2.49234 R13 2.45732 0.00000 -0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 -0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 -0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26133 -0.00000 -0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 0.00000 -0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 -0.00000 0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 0.00000 -0.00000 -0.00000 -0.00000 1.89860 A17 1.85609 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 -0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 -0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 -0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 -0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 0.00000 1.91372 A26 1.92774 -0.00000 -0.00000 0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 -0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 -0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 -0.00000 0.00000 -0.00000 1.90821 A31 1.90179 0.00000 -0.00000 0.00000 -0.00000 1.90179 A32 1.88999 -0.00000 -0.00000 -0.00000 -0.00000 1.88999 A33 1.92323 -0.00000 -0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 -0.00000 0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 -0.00000 0.00000 1.89518 A38 1.88832 0.00000 -0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 -0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 -0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10984 A44 2.24488 0.00000 0.00000 0.00000 0.00000 2.24488 A45 1.99023 0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 -0.00000 0.00000 2.08625 A47 2.20663 -0.00000 -0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 -0.00000 0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 0.00000 -0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 -0.00000 -0.00000 0.00000 0.00000 2.08974 A55 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 -0.00000 0.00000 -0.00000 2.09370 A57 2.09324 -0.00000 -0.00000 0.00000 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-3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.781198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976999 7.926795 6.671608 2 9 0 -1.995480 10.816275 2.821802 3 9 0 2.361806 9.384855 -0.060032 4 8 0 1.085301 8.420455 4.463563 5 7 0 1.126561 11.194126 5.091349 6 7 0 2.136211 10.915717 5.946935 7 7 0 2.712287 12.610450 4.572628 8 7 0 -0.491011 7.381815 6.489707 9 7 0 3.766930 4.254371 11.993149 10 6 0 3.059155 11.788231 5.596799 11 6 0 1.491610 12.203747 4.282782 12 6 0 -0.102532 10.427943 5.113343 13 6 0 -0.055457 9.191605 4.176693 14 6 0 -1.349962 8.337162 4.372013 15 6 0 -1.364780 7.114918 3.443284 16 6 0 -1.476348 7.878742 5.801885 17 6 0 -2.193019 7.230548 8.033395 18 6 0 -0.873607 7.014404 7.765436 19 6 0 2.984403 4.723123 11.280977 20 6 0 0.121742 6.432064 8.682924 21 6 0 -0.114281 6.373312 10.060598 22 6 0 0.817907 5.811724 10.914940 23 6 0 2.013768 5.303404 10.398932 24 6 0 2.264790 5.364245 9.025730 25 6 0 1.323480 5.925004 8.179348 26 6 0 0.066500 9.650690 2.727066 27 6 0 1.175803 9.299317 1.962196 28 6 0 1.278338 9.739990 0.654540 29 6 0 0.313172 10.529152 0.055915 30 6 0 -0.798743 10.887110 0.807604 31 6 0 -0.898474 10.445626 2.113506 32 1 0 4.014068 11.838701 6.100889 33 1 0 0.844456 12.606674 3.517222 34 1 0 0.922082 7.982250 5.321111 35 1 0 -2.207822 8.970830 4.138280 36 1 0 -2.743206 7.005250 8.934132 37 1 0 -1.027482 6.784444 10.475261 38 1 0 0.628469 5.772181 11.981182 39 1 0 3.192552 4.970422 8.627343 40 1 0 1.512892 5.967158 7.114054 41 1 0 1.952804 8.684042 2.394469 42 1 0 0.432526 10.852793 -0.970795 43 1 0 -1.588975 11.502854 0.395254 44 1 0 -0.928868 11.082241 4.836456 45 1 0 -0.243770 10.104479 6.143911 46 1 0 -0.480464 6.499499 3.616478 47 1 0 -2.253806 6.508262 3.627325 48 1 0 -1.373886 7.424012 2.396780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912584 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649886 4.233975 4.798171 0.000000 5 N 5.478309 3.878241 5.597859 2.844129 0.000000 6 N 5.966885 5.181429 6.203071 3.087254 1.352380 7 N 7.662266 5.333622 5.655868 4.496114 2.188510 8 N 2.551514 5.245233 7.419557 2.769259 4.371002 9 N 9.342701 12.664026 13.174802 9.013437 10.137386 10 C 7.245761 5.847618 6.185649 4.064755 2.084073 11 C 6.630782 4.027324 5.250089 3.809340 1.344015 12 C 4.116612 2.997534 5.824501 2.421399 1.448513 13 C 4.044719 2.870360 4.881634 1.406520 2.498770 14 C 2.846715 2.994302 5.875194 2.438406 3.848747 15 C 3.698712 3.805794 5.595827 2.957751 5.055970 16 C 1.735131 4.216573 7.166720 2.940511 4.274548 17 C 1.718676 6.329073 9.533680 4.990688 5.948546 18 C 2.540309 6.336587 8.793457 4.088602 5.349906 19 C 8.188290 11.553500 12.277535 7.984609 9.145324 20 C 3.985198 7.619493 9.496112 4.762893 6.048662 21 C 4.700395 8.699367 10.845624 6.079193 7.033731 22 C 6.072948 9.922679 11.644780 6.963996 7.935977 23 C 6.758911 10.192091 11.232512 6.768062 7.978608 24 C 6.291653 9.293183 9.936086 5.616492 7.124776 25 C 4.977405 7.977676 8.996448 4.482305 6.110496 26 C 5.272012 2.370511 3.620362 2.359419 3.015918 27 C 6.427141 3.618994 2.345918 2.652814 3.658459 28 C 7.589510 4.071031 1.345600 4.035727 4.671490 29 C 7.833574 3.614200 2.349418 4.946731 5.143869 30 C 6.920608 2.343969 3.605362 4.795836 4.706540 31 C 5.607234 1.357382 4.059424 3.682316 3.678120 32 H 8.031422 6.921880 6.834345 4.789876 3.126075 33 H 6.815786 3.428465 5.047694 4.298604 2.133718 34 H 4.126711 4.773930 5.744286 0.976757 3.226569 35 H 2.845942 2.276812 6.219225 3.354607 4.119405 36 H 2.454164 7.241794 10.612194 6.053615 6.876682 37 H 4.424179 8.704488 11.368457 6.578821 7.285033 38 H 6.770032 10.780641 12.690418 7.983523 8.781536 39 H 7.115364 9.736220 9.779972 5.803473 7.450239 40 H 4.918847 7.365191 7.991797 3.636839 5.617987 41 H 6.570410 4.507546 2.585150 2.259024 3.775760 42 H 8.865249 4.503370 2.589682 5.989544 6.111283 43 H 7.355775 2.554363 4.505760 5.762298 5.433484 44 H 4.185626 2.295045 6.138832 3.358725 2.074192 45 H 3.534305 3.822505 6.767259 2.725057 2.042798 46 H 4.195674 4.643419 5.469964 2.619017 5.176611 47 H 3.435535 4.390282 6.570789 3.937691 5.960500 48 H 4.593138 3.474833 4.882236 3.363346 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436819 6.424558 0.000000 9 N 9.142728 11.224993 7.628816 0.000000 10 C 1.317460 1.358414 5.728653 9.908243 0.000000 11 C 2.200894 1.318890 5.661478 11.305725 2.087221 12 C 2.438189 3.602627 3.365144 10.020851 3.475684 13 C 3.302987 4.416523 2.969021 10.004194 4.296507 14 C 4.613320 5.899416 2.476916 10.046566 5.731517 15 C 5.742062 6.935328 3.180472 10.373879 6.785918 16 C 4.721741 6.437763 1.300355 8.885931 5.991406 17 C 6.056073 8.061159 2.302756 7.749727 7.368501 18 C 5.252256 7.373493 1.381613 6.857545 6.554314 19 C 8.217034 10.357892 6.488714 1.157267 9.068143 20 C 5.625555 7.859893 2.467325 5.383988 6.844055 21 C 6.528429 8.775489 3.729646 4.825813 7.701789 22 C 7.243600 9.488745 4.874539 3.504942 8.308095 23 C 7.164728 9.371589 5.086821 2.591442 8.136725 24 C 6.349359 8.516917 4.253991 3.506254 7.325038 25 C 5.527334 7.722202 2.875685 4.827685 6.637737 26 C 4.031321 4.377953 4.429004 11.343444 4.664808 27 C 4.406049 4.487620 5.191670 11.523256 4.790829 28 C 5.488872 5.064303 6.537642 12.839359 5.638485 29 C 6.178755 5.521617 7.207366 13.921166 6.310871 30 C 5.918403 5.428871 6.683419 13.782417 6.215447 31 C 4.911769 4.875586 5.357621 12.558064 5.440473 32 H 2.098082 2.150770 6.349075 9.607386 1.080977 33 H 3.229779 2.145388 6.157783 12.253292 3.146329 34 H 3.235892 5.018496 1.929500 8.155141 4.373623 35 H 5.091605 6.135387 3.316868 10.938080 6.148665 36 H 6.929921 8.955635 3.345055 7.701090 8.226913 37 H 6.897978 9.097763 4.065623 5.629533 8.095547 38 H 8.071022 10.295188 5.830991 3.486234 9.102826 39 H 6.606586 8.662644 4.894174 3.488737 7.462205 40 H 5.122395 7.213233 2.531145 5.640913 6.211110 41 H 4.199289 4.553886 4.943582 10.726028 4.595097 42 H 7.124710 6.246296 8.280079 14.923849 7.134950 43 H 6.711400 6.097383 7.438471 14.688001 6.981592 44 H 3.264291 3.957656 4.076532 10.949364 4.120785 45 H 2.522145 4.181758 2.755649 9.193643 3.747488 46 H 5.637464 6.960719 3.005668 9.656582 6.664928 47 H 6.639163 7.924164 3.473294 10.550653 7.744963 48 H 6.092322 6.951997 4.187279 11.338647 6.995597 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387871 1.551793 0.000000 14 C 4.799268 2.544999 1.563319 0.000000 15 C 5.895753 3.918993 2.562195 1.535135 0.000000 16 C 5.460963 2.976556 2.526616 1.506870 2.481708 17 C 7.237147 4.808344 4.825875 3.916767 4.665670 18 C 6.682246 4.390946 4.276523 3.673135 4.351132 19 C 10.351951 8.950633 8.926305 8.920862 9.277149 20 C 7.385805 5.362766 5.287021 4.937536 5.489067 21 C 8.363971 6.396523 6.524307 6.143583 6.775143 22 C 9.235657 7.470958 7.588830 7.340803 7.892280 23 C 9.235512 7.660096 7.623389 7.539372 7.942116 24 C 8.358957 6.822905 6.598894 6.600133 6.884935 25 C 7.391489 5.631195 5.347280 5.240382 5.574310 26 C 3.311993 2.515356 1.525467 2.537236 2.998611 27 C 3.731027 3.582969 2.536060 3.621111 3.663302 28 C 4.390868 4.718157 3.805955 4.763978 4.653403 29 C 4.696743 5.075494 4.348072 5.118548 5.093799 30 C 4.365331 4.385765 3.844213 4.417136 4.636447 31 C 3.675493 3.103685 2.557339 3.122549 3.616541 32 H 3.130745 4.462273 5.222133 6.634953 7.636032 33 H 1.080389 2.862037 3.592692 4.875948 5.919930 34 H 4.384465 2.659778 1.930755 2.487757 3.083543 35 H 4.915123 2.739740 2.164000 1.091829 2.153637 36 H 8.160460 5.769438 5.885352 4.952580 5.662287 37 H 8.605897 6.548341 6.812578 6.305915 7.047814 38 H 10.068536 8.329327 8.548115 8.269992 8.869706 39 H 8.607521 7.279445 6.940911 7.076525 7.227905 40 H 6.849204 5.148888 4.635177 4.618619 4.803426 41 H 4.020790 3.828561 2.732591 3.865134 3.816873 42 H 5.526917 6.122379 5.430866 6.168570 6.056906 43 H 5.009404 5.062145 4.689651 5.088550 5.347404 44 H 2.724526 1.089772 2.184637 2.815757 4.227364 45 H 3.298829 1.089333 2.176866 2.736182 4.181809 46 H 6.072190 4.220914 2.782429 2.168840 1.091215 47 H 6.848088 4.711701 3.512104 2.171720 1.091911 48 H 5.883361 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226722 0.000000 21 C 4.717858 3.027467 2.501068 3.716758 1.398980 22 C 5.973232 4.402504 3.771874 2.452088 2.418959 23 C 6.320294 5.196798 4.266118 1.434176 2.792547 24 C 5.541840 4.933546 3.763098 2.452553 2.418761 25 C 4.160344 3.753866 2.487028 3.717967 1.398167 26 C 3.869714 6.254570 5.763590 10.293904 6.770144 27 C 4.878027 7.244876 6.564945 10.538133 7.382436 28 C 6.127617 8.532005 7.913566 11.874374 8.759853 29 C 6.575958 8.988992 8.555619 12.916945 9.552385 30 C 5.869605 8.217452 7.963346 12.727862 9.094800 31 C 4.530670 6.859859 6.611975 11.483305 7.765744 32 H 6.776086 7.968537 7.066394 8.861431 7.144846 33 H 5.741006 7.650151 7.229976 11.269678 8.082859 34 H 2.448330 4.198261 3.183700 7.098948 3.787533 35 H 2.120210 4.266230 4.331742 9.798996 5.703156 36 H 3.489827 1.079255 2.204843 6.597066 2.932503 37 H 4.820727 2.742297 2.723914 4.581860 2.158091 38 H 6.859415 5.066819 4.644552 2.672308 3.401577 39 H 6.183864 5.870717 4.631889 2.673248 3.401376 40 H 3.783054 4.021831 2.686336 4.590884 2.147741 41 H 4.900823 7.148285 6.294726 9.783818 6.925955 42 H 7.639239 10.054332 9.631248 13.935237 10.622322 43 H 6.509879 8.772609 8.658956 13.615414 9.865340 44 H 3.390309 5.162755 5.012911 9.863261 6.125622 45 H 2.567125 3.953379 3.546069 8.109842 4.479600 46 H 2.769495 4.793374 4.199231 8.596822 5.102556 47 H 2.685398 4.465293 4.391479 9.444783 5.586422 48 H 3.436862 5.699109 5.407451 10.257604 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034586 9.074334 9.030408 7.929644 6.722210 27 C 8.706890 9.614729 9.372727 8.158688 7.075364 28 C 10.087013 10.996320 10.732070 9.497213 8.436758 29 C 10.841928 11.850203 11.712322 10.532932 9.391968 30 C 10.317982 11.425031 11.449086 10.364597 9.136134 31 C 8.964093 10.093773 10.177027 9.143605 7.884640 32 H 7.911576 8.349550 8.073691 7.316642 6.821368 33 H 9.087890 10.044814 10.102622 9.209441 8.161470 34 H 5.111307 6.001079 5.843993 4.730858 3.544418 35 H 6.797342 8.065860 8.394498 7.543135 6.170687 36 H 2.929081 4.246132 5.260297 5.270798 4.274876 37 H 1.083932 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082824 41 H 8.269331 9.062926 8.689296 7.422399 6.439966 42 H 11.918741 12.916330 12.750166 11.550406 10.430821 43 H 11.041096 12.200239 12.307986 11.270277 10.009342 44 H 7.080199 8.232711 8.543723 7.774635 6.545616 45 H 5.410990 6.505200 6.800883 6.088315 4.905842 46 H 6.455749 7.444887 7.324857 6.171323 4.940045 47 H 6.781060 7.939138 8.094352 7.132268 5.818769 48 H 7.837390 8.942174 8.944698 7.837448 6.554457 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635013 5.624321 6.446047 7.207861 7.217169 33 H 3.157120 3.669673 4.074441 4.071732 3.605416 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761571 4.036356 4.988122 5.044748 4.092804 36 H 7.308930 8.320412 9.602252 10.029061 9.213590 37 H 8.333467 9.146109 10.511831 11.152711 10.504655 38 H 10.049741 10.635804 12.019095 12.842904 12.371268 39 H 8.154163 8.199438 9.485704 10.614127 10.587065 40 H 5.908140 6.144798 7.484289 8.489313 8.325917 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736717 3.983695 4.915467 4.970125 4.035673 45 H 3.460783 4.488898 5.708139 6.128150 5.421870 46 H 3.319673 3.649500 4.729402 5.435584 5.219407 47 H 4.008633 4.724919 5.635384 5.959186 5.407620 48 H 2.672432 3.194769 3.928542 4.238833 3.853481 31 32 33 34 35 31 C 0.000000 32 H 6.478653 0.000000 33 H 3.111005 4.160716 0.000000 34 H 4.435243 5.004063 4.964407 0.000000 35 H 2.826505 7.126601 4.787638 3.488937 0.000000 36 H 7.858764 8.777828 8.578472 5.238586 5.210598 37 H 9.129066 8.372447 9.263737 5.639219 6.806674 38 H 11.024685 9.101801 10.880973 7.023329 8.932357 39 H 9.441633 7.364178 9.483630 5.015707 8.082016 40 H 7.132800 6.461997 7.580711 2.761213 5.632139 41 H 3.363317 5.285663 4.228008 3.181216 4.520391 42 H 3.383823 7.988002 4.836122 6.933092 6.051106 43 H 2.132349 8.003821 4.109341 6.554703 4.561180 44 H 2.796545 5.157871 2.684949 3.642918 2.565392 45 H 4.097460 4.597669 3.787441 2.557355 3.027411 46 H 4.243298 7.408117 6.250028 2.659222 3.059987 47 H 4.430734 8.591759 6.841197 3.889449 2.515438 48 H 3.071874 7.889230 5.747731 3.759629 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316796 0.000000 38 H 4.708840 2.456552 0.000000 39 H 6.282346 4.951178 4.297159 0.000000 40 H 4.743911 4.291756 4.950673 2.470786 0.000000 41 H 8.224235 8.819851 10.106328 7.360480 5.463466 42 H 11.090376 12.235002 13.914191 11.590699 9.507965 43 H 9.719729 11.143841 13.114549 11.545690 9.241633 44 H 6.058435 7.090621 9.037098 8.289225 6.108496 45 H 4.861866 5.513386 7.321430 6.658400 4.598311 46 H 5.801140 6.886459 8.469179 6.398273 4.060775 47 H 5.352448 6.962353 8.867708 7.551685 5.161209 48 H 6.692337 8.111159 9.929690 8.105084 5.719142 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474225 5.969104 4.509649 0.000000 45 H 4.571749 7.185846 6.067296 1.770541 0.000000 46 H 3.490892 6.389663 6.052986 4.763501 4.409061 47 H 4.893824 6.872702 5.986170 4.913119 4.827652 48 H 3.557323 5.134220 4.548551 4.419581 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724436 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753597759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-66937.chk" B after Tr= 0.000013 0.000018 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000006 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2956 2779. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000076 0.000000324 0.000000008 2 9 0.000000288 0.000000835 0.000000466 3 9 -0.000000085 0.000000571 0.000000090 4 8 -0.000000056 0.000000063 -0.000000081 5 7 0.000000409 -0.000000037 0.000000391 6 7 0.000000510 -0.000000544 0.000000259 7 7 0.000000607 -0.000000339 0.000000581 8 7 -0.000000118 -0.000000016 -0.000000087 9 7 -0.000000469 -0.000001650 -0.000000803 10 6 0.000000538 -0.000000363 0.000000480 11 6 0.000000608 0.000000145 0.000000595 12 6 0.000000246 0.000000155 0.000000368 13 6 0.000000123 0.000000228 0.000000172 14 6 -0.000000076 0.000000476 0.000000015 15 6 -0.000000296 0.000000612 -0.000000178 16 6 -0.000000124 0.000000265 -0.000000008 17 6 -0.000000136 -0.000000048 -0.000000126 18 6 -0.000000165 -0.000000151 -0.000000300 19 6 -0.000000469 -0.000001396 -0.000000764 20 6 -0.000000257 -0.000000503 -0.000000321 21 6 -0.000000218 -0.000000735 -0.000000318 22 6 -0.000000301 -0.000001041 -0.000000471 23 6 -0.000000353 -0.000001098 -0.000000581 24 6 -0.000000366 -0.000000847 -0.000000581 25 6 -0.000000301 -0.000000590 -0.000000473 26 6 0.000000101 0.000000496 0.000000200 27 6 0.000000015 0.000000423 0.000000077 28 6 0.000000069 0.000000638 0.000000121 29 6 0.000000141 0.000000889 0.000000362 30 6 0.000000253 0.000000976 0.000000416 31 6 0.000000175 0.000000793 0.000000339 32 1 0.000000576 -0.000000750 0.000000405 33 1 0.000000609 0.000000239 0.000000694 34 1 -0.000000111 -0.000000077 -0.000000099 35 1 0.000000026 0.000000644 0.000000157 36 1 -0.000000138 -0.000000076 -0.000000151 37 1 -0.000000147 -0.000000665 -0.000000254 38 1 -0.000000265 -0.000001186 -0.000000476 39 1 -0.000000455 -0.000000937 -0.000000681 40 1 -0.000000346 -0.000000415 -0.000000452 41 1 -0.000000084 0.000000218 -0.000000024 42 1 0.000000169 0.000001048 0.000000386 43 1 0.000000333 0.000001169 0.000000567 44 1 0.000000417 0.000000308 0.000000477 45 1 0.000000290 -0.000000030 0.000000283 46 1 -0.000000401 0.000000441 -0.000000306 47 1 -0.000000401 0.000000738 -0.000000244 48 1 -0.000000292 0.000000800 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001650 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000104 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= -2.86D-11 DEPred=-4.78D-11 R= 5.99D-01 Trust test= 5.99D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.12451837D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93247 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04833 R37 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -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 0.000471 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.194177D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977020 7.926740 6.671587 2 9 0 -1.995454 10.816317 2.821838 3 9 0 2.361763 9.384820 -0.060062 4 8 0 1.085295 8.420415 4.463542 5 7 0 1.126606 11.194097 5.091336 6 7 0 2.136292 10.915651 5.946867 7 7 0 2.712315 12.610436 4.572601 8 7 0 -0.491016 7.381826 6.489714 9 7 0 3.766938 4.254460 11.993195 10 6 0 3.059224 11.788175 5.596725 11 6 0 1.491623 12.203749 4.282794 12 6 0 -0.102492 10.427923 5.113355 13 6 0 -0.055451 9.191592 4.176692 14 6 0 -1.349970 8.337173 4.372017 15 6 0 -1.364821 7.114937 3.443275 16 6 0 -1.476355 7.878738 5.801885 17 6 0 -2.193042 7.230492 8.033375 18 6 0 -0.873621 7.014386 7.765433 19 6 0 2.984407 4.723192 11.281014 20 6 0 0.121732 6.432063 8.682929 21 6 0 -0.114351 6.373207 10.060589 22 6 0 0.817841 5.811640 10.914940 23 6 0 2.013768 5.303449 10.398959 24 6 0 2.264849 5.364394 9.025772 25 6 0 1.323533 5.925130 8.179380 26 6 0 0.066499 9.650687 2.727068 27 6 0 1.175785 9.299295 1.962182 28 6 0 1.278312 9.739975 0.654527 29 6 0 0.313156 10.529163 0.055920 30 6 0 -0.798740 10.887141 0.807626 31 6 0 -0.898465 10.445649 2.113525 32 1 0 4.014159 11.838621 6.100775 33 1 0 0.844436 12.606708 3.517278 34 1 0 0.922081 7.982224 5.321098 35 1 0 -2.207821 8.970859 4.138299 36 1 0 -2.743238 7.005172 8.934101 37 1 0 -1.027605 6.784237 10.475236 38 1 0 0.628355 5.772015 11.981171 39 1 0 3.192662 4.970671 8.627404 40 1 0 1.512994 5.967362 7.114097 41 1 0 1.952777 8.683998 2.394440 42 1 0 0.432505 10.852808 -0.970790 43 1 0 -1.588964 11.502905 0.395290 44 1 0 -0.928827 11.082230 4.836492 45 1 0 -0.243710 10.104449 6.143922 46 1 0 -0.480515 6.499500 3.616454 47 1 0 -2.253857 6.508297 3.627320 48 1 0 -1.373933 7.424043 2.396774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912606 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649901 4.233975 4.798171 0.000000 5 N 5.478372 3.878221 5.597857 2.844141 0.000000 6 N 5.966973 5.181409 6.203022 3.087240 1.352380 7 N 7.662329 5.333584 5.655887 4.496149 2.188510 8 N 2.551514 5.245224 7.419563 2.769260 4.370992 9 N 9.342704 12.664000 13.174829 9.013438 10.137335 10 C 7.245844 5.847587 6.185614 4.064764 2.084073 11 C 6.630831 4.027290 5.250134 3.809381 1.344015 12 C 4.116663 2.997533 5.824505 2.421400 1.448513 13 C 4.044740 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994305 5.875189 2.438405 3.848748 15 C 3.698676 3.805797 5.595817 2.957750 5.055972 16 C 1.735132 4.216576 7.166719 2.940514 4.274563 17 C 1.718676 6.329083 9.533683 4.990703 5.948598 18 C 2.540310 6.336585 8.793465 4.088612 5.349923 19 C 8.188292 11.553477 12.277559 7.984611 9.145279 20 C 3.985199 7.619484 9.496126 4.762901 6.048659 21 C 4.700390 8.699384 10.845669 6.079240 7.033806 22 C 6.072945 9.922687 11.644827 6.964035 7.936028 23 C 6.758913 10.192072 11.232533 6.768066 7.978574 24 C 6.291660 9.293139 9.936076 5.616454 7.124662 25 C 4.977413 7.977634 8.996432 4.482261 6.110385 26 C 5.272024 2.370511 3.620362 2.359419 3.015909 27 C 6.427145 3.618994 2.345918 2.652814 3.658456 28 C 7.589512 4.071031 1.345600 4.035726 4.671484 29 C 7.833576 3.614200 2.349418 4.946731 5.143856 30 C 6.920616 2.343969 3.605362 4.795836 4.706523 31 C 5.607248 1.357383 4.059424 3.682316 3.678103 32 H 8.031515 6.921848 6.834287 4.789876 3.126075 33 H 6.815813 3.428427 5.047792 4.298660 2.133718 34 H 4.126729 4.773928 5.744288 0.976756 3.226569 35 H 2.845945 2.276815 6.219220 3.354606 4.119401 36 H 2.454161 7.241806 10.612197 6.053633 6.876745 37 H 4.424169 8.704533 11.368525 6.578897 7.285181 38 H 6.770025 10.780665 12.690483 7.983581 8.781631 39 H 7.115373 9.736155 9.779937 5.803402 7.450059 40 H 4.918861 7.365124 7.991745 3.636735 5.617795 41 H 6.570413 4.507546 2.585150 2.259023 3.775765 42 H 8.865250 4.503370 2.589682 5.989543 6.111270 43 H 7.355785 2.554364 4.505760 5.762298 5.433464 44 H 4.185664 2.295045 6.138847 3.358726 2.074190 45 H 3.534378 3.822512 6.767258 2.725051 2.042801 46 H 4.195639 4.643421 5.469953 2.619014 5.176616 47 H 3.435478 4.390286 6.570778 3.937689 5.960502 48 H 4.593105 3.474837 4.882225 3.363345 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436818 6.424563 0.000000 9 N 9.142678 11.224962 7.628819 0.000000 10 C 1.317460 1.358414 5.728661 9.908206 0.000000 11 C 2.200894 1.318890 5.661475 11.305687 2.087221 12 C 2.438191 3.602626 3.365119 10.020795 3.475685 13 C 3.302974 4.416533 2.969014 10.004182 4.296504 14 C 4.613321 5.899421 2.476920 10.046574 5.731520 15 C 5.742054 6.935338 3.180496 10.373929 6.785917 16 C 4.721766 6.437783 1.300355 8.885934 5.991433 17 C 6.056157 8.061220 2.302755 7.749729 7.368584 18 C 5.252297 7.373526 1.381613 6.857547 6.554359 19 C 8.216992 10.357869 6.488717 1.157267 9.068116 20 C 5.625571 7.859911 2.467326 5.383990 6.844082 21 C 6.528545 8.775596 3.729656 4.825812 7.701919 22 C 7.243686 9.488831 4.874548 3.504942 8.308199 23 C 7.164701 9.371577 5.086824 2.591442 8.136713 24 C 6.349223 8.516811 4.253988 3.506255 7.324914 25 C 5.527205 7.722104 2.875678 4.827685 6.637623 26 C 4.031289 4.377950 4.429003 11.343440 4.664783 27 C 4.406007 4.487635 5.191673 11.523266 4.790801 28 C 5.488826 5.064308 6.537645 12.839374 5.638448 29 C 6.178710 5.521600 7.207367 13.921172 6.310826 30 C 5.918364 5.428839 6.683417 13.782410 6.215403 31 C 4.911737 4.875560 5.357617 12.558052 5.440438 32 H 2.098082 2.150770 6.349087 9.607353 1.080977 33 H 3.229779 2.145388 6.157776 12.253254 3.146329 34 H 3.235875 5.018519 1.929504 8.155140 4.373628 35 H 5.091606 6.135379 3.316866 10.938078 6.148662 36 H 6.930023 8.955708 3.345055 7.701095 8.227014 37 H 6.898184 9.097950 4.065639 5.629530 8.095767 38 H 8.071164 10.295329 5.831001 3.486233 9.102992 39 H 6.606359 8.662457 4.894166 3.488739 7.461982 40 H 5.122157 7.213044 2.531130 5.640912 6.210887 41 H 4.199249 4.553921 4.943587 10.726047 4.595081 42 H 7.124663 6.246277 8.280080 14.923858 7.134902 43 H 6.711364 6.097339 7.438467 14.687990 6.981544 44 H 3.264298 3.957647 4.076496 10.949295 4.120785 45 H 2.522160 4.181758 2.755614 9.193567 3.747497 46 H 5.637455 6.960741 3.005700 9.656648 6.664932 47 H 6.639162 7.924173 3.473321 10.550716 7.744966 48 H 6.092304 6.952001 4.187300 11.338699 6.995586 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387888 1.551794 0.000000 14 C 4.799273 2.544999 1.563318 0.000000 15 C 5.895767 3.918994 2.562195 1.535135 0.000000 16 C 5.460975 2.976561 2.526619 1.506870 2.481707 17 C 7.237189 4.808376 4.825890 3.916766 4.665653 18 C 6.682263 4.390944 4.276528 3.673138 4.351141 19 C 10.351919 8.950581 8.926294 8.920869 9.277196 20 C 7.385807 5.362744 5.287019 4.937541 5.489091 21 C 8.364048 6.396561 6.524340 6.143596 6.775152 22 C 9.235714 7.470975 7.588854 7.340815 7.892298 23 C 9.235489 7.660052 7.623380 7.539379 7.942158 24 C 8.358858 6.822802 6.598849 6.600134 6.884996 25 C 7.391394 5.631092 5.347232 5.240380 5.574368 26 C 3.312007 2.515357 1.525467 2.537235 2.998609 27 C 3.731065 3.582972 2.536060 3.621108 3.663296 28 C 4.390900 4.718160 3.805955 4.763974 4.653396 29 C 4.696753 5.075496 4.348072 5.118545 5.093792 30 C 4.365319 4.385767 3.844213 4.417134 4.636444 31 C 3.675481 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462274 5.222125 6.634955 7.636028 33 H 1.080389 2.862035 3.592721 4.875954 5.919953 34 H 4.384487 2.659765 1.930753 2.487762 3.083557 35 H 4.915114 2.739741 2.163999 1.091829 2.153636 36 H 8.160509 5.769476 5.885369 4.952578 5.662265 37 H 8.606042 6.548439 6.812642 6.305935 7.047804 38 H 10.068637 8.329376 8.548157 8.270008 8.869715 39 H 8.607357 7.279297 6.940839 7.076521 7.227981 40 H 6.849034 5.148725 4.635087 4.618611 4.803507 41 H 4.020844 3.828564 2.732591 3.865130 3.816865 42 H 5.526926 6.122382 5.430866 6.168567 6.056899 43 H 5.009379 5.062146 4.689651 5.088550 5.347403 44 H 2.724512 1.089771 2.184636 2.815749 4.227358 45 H 3.298824 1.089333 2.176865 2.736188 4.181813 46 H 6.072215 4.220915 2.782428 2.168840 1.091215 47 H 6.848097 4.711702 3.512103 2.171721 1.091911 48 H 5.883372 4.244958 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738005 6.606034 5.700285 0.000000 20 C 3.598217 2.533295 1.473643 4.226724 0.000000 21 C 4.717864 3.027456 2.501069 3.716757 1.398980 22 C 5.973237 4.402497 3.771875 2.452088 2.418960 23 C 6.320297 5.196800 4.266120 1.434175 2.792549 24 C 5.541839 4.933555 3.763099 2.452553 2.418762 25 C 4.160342 3.753877 2.487030 3.717968 1.398167 26 C 3.869716 6.254579 5.763595 10.293900 6.770146 27 C 4.878027 7.244883 6.564952 10.538143 7.382445 28 C 6.127616 8.532010 7.913572 11.874388 8.759863 29 C 6.575957 8.988996 8.555623 12.916950 9.552390 30 C 5.869606 8.217458 7.963348 12.727856 9.094800 31 C 4.530672 6.859868 6.611977 11.483294 7.765741 32 H 6.776116 7.968635 7.066451 8.861410 7.144885 33 H 5.741011 7.650170 7.229980 11.269645 8.082852 34 H 2.448338 4.198278 3.183713 7.098948 3.787541 35 H 2.120209 4.266229 4.331740 9.798993 5.703153 36 H 3.489826 1.079255 2.204844 6.597071 2.932506 37 H 4.820739 2.742275 2.723915 4.581857 2.158092 38 H 6.859421 5.066807 4.644552 2.672308 3.401578 39 H 6.183860 5.870730 4.631891 2.673249 3.401377 40 H 3.783050 4.021849 2.686340 4.590883 2.147741 41 H 4.900823 7.148292 6.294735 9.783836 6.925968 42 H 7.639238 10.054335 9.631253 13.935246 10.622328 43 H 6.509880 8.772614 8.658956 13.615403 9.865337 44 H 3.390299 5.162769 5.012893 9.863195 6.125586 45 H 2.567137 3.953423 3.546065 8.109771 4.479567 46 H 2.769495 4.793359 4.199245 8.596885 5.102589 47 H 2.685396 4.465264 4.391486 9.444841 5.586449 48 H 3.436861 5.699094 5.407460 10.257652 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034620 9.074362 9.030407 7.929611 6.722174 27 C 8.706931 9.614767 9.372738 8.158665 7.075336 28 C 10.087053 10.996360 10.732083 9.497194 8.436735 29 C 10.841962 11.850234 11.712327 10.532910 9.391943 30 C 10.318010 11.425054 11.449082 10.364567 9.136102 31 C 8.964120 10.093793 10.177019 9.143569 7.884603 32 H 7.911731 8.349679 8.073687 7.316510 6.821250 33 H 9.087945 10.044853 10.102597 9.209354 8.161386 34 H 5.111351 6.001114 5.843995 4.730821 3.544373 35 H 6.797347 8.065864 8.394496 7.543126 6.170677 36 H 2.929061 4.246119 5.260302 5.270815 4.274894 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269379 9.062971 8.689313 7.422380 6.439941 42 H 11.918775 12.916363 12.750175 11.550386 10.430798 43 H 11.041118 12.200256 12.307978 11.270244 10.009309 44 H 7.080216 8.232709 8.543665 7.774528 6.545511 45 H 5.411025 6.505207 6.800820 6.088189 4.905716 46 H 6.455765 7.444917 7.324913 6.171403 4.940120 47 H 6.781053 7.939147 8.094403 7.132355 5.818853 48 H 7.837401 8.942196 8.944741 7.837506 6.554509 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634978 5.624278 6.445991 7.207800 7.217115 33 H 3.157163 3.669754 4.074525 4.071787 3.605434 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761570 4.036353 4.988119 5.044745 4.092802 36 H 7.308942 8.320420 9.602257 10.029065 9.213596 37 H 8.333529 9.146176 10.511896 11.152769 10.504708 38 H 10.049786 10.635861 12.019152 12.842952 12.371307 39 H 8.154104 8.199388 9.485660 10.614081 10.587013 40 H 5.908067 6.144732 7.484232 8.489258 8.325859 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083346 44 H 2.736725 3.983706 4.915481 4.970139 4.035685 45 H 3.460783 4.488897 5.708139 6.128152 5.421875 46 H 3.319670 3.649493 4.729394 5.435577 5.219404 47 H 4.008631 4.724912 5.635376 5.959179 5.407616 48 H 2.672430 3.194762 3.928533 4.238825 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478612 0.000000 33 H 3.111013 4.160716 0.000000 34 H 4.435242 5.004063 4.964439 0.000000 35 H 2.826505 7.126599 4.787624 3.488939 0.000000 36 H 7.858773 8.777948 8.578495 5.238605 5.210596 37 H 9.129119 8.372699 9.263849 5.639290 6.806687 38 H 11.024721 9.102002 10.881048 7.023380 8.932364 39 H 9.441574 7.363929 9.483492 5.015640 8.082003 40 H 7.132735 6.461760 7.580567 2.761104 5.632125 41 H 3.363317 5.285628 4.228101 3.181218 4.520387 42 H 3.383823 7.987935 4.836176 6.933094 6.051102 43 H 2.132349 8.003765 4.109333 6.554703 4.561180 44 H 2.796553 5.157873 2.684926 3.642904 2.565383 45 H 4.097465 4.597681 3.787430 2.557333 3.027421 46 H 4.243297 7.408115 6.250066 2.659240 3.059987 47 H 4.430734 8.591761 6.841210 3.889463 2.515438 48 H 3.071873 7.889212 5.747757 3.759643 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316745 0.000000 38 H 4.708816 2.456549 0.000000 39 H 6.282369 4.951177 4.297159 0.000000 40 H 4.743940 4.291757 4.950672 2.470784 0.000000 41 H 8.224243 8.819922 10.106392 7.360432 5.463396 42 H 11.090378 12.235060 13.914241 11.590657 9.507914 43 H 9.719734 11.143889 13.114581 11.545637 9.241577 44 H 6.058455 7.090693 9.037126 8.289079 6.108343 45 H 4.861919 5.513491 7.321473 6.658229 4.598124 46 H 5.801119 6.886455 8.469198 6.398372 4.060881 47 H 5.352410 6.962312 8.867698 7.551801 5.161336 48 H 6.692315 8.111155 9.929703 8.105157 5.719213 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474235 5.969119 4.509659 0.000000 45 H 4.571745 7.185849 6.067302 1.770540 0.000000 46 H 3.490883 6.389656 6.052985 4.763496 4.409062 47 H 4.893816 6.872694 5.986169 4.913112 4.827658 48 H 3.557315 5.134212 4.548549 4.419579 4.743743 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724438 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750006274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000016 -0.000033 0.000040 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2834 2410. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2834 2410. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000023 0.000000379 0.000000002 2 9 0.000000358 0.000000804 0.000000413 3 9 -0.000000030 0.000000593 0.000000050 4 8 -0.000000046 -0.000000015 -0.000000009 5 7 0.000000417 0.000000127 0.000000251 6 7 0.000000360 -0.000000196 0.000000455 7 7 0.000000587 -0.000000123 0.000000570 8 7 -0.000000156 -0.000000043 -0.000000067 9 7 -0.000000633 -0.000001575 -0.000000975 10 6 0.000000575 -0.000000745 0.000000474 11 6 0.000000630 -0.000000206 0.000000665 12 6 0.000000285 -0.000000136 0.000000330 13 6 0.000000057 0.000000588 0.000000024 14 6 -0.000000076 0.000000299 0.000000099 15 6 -0.000000224 0.000000710 -0.000000117 16 6 -0.000000118 0.000000208 -0.000000031 17 6 -0.000000280 -0.000000023 -0.000000111 18 6 -0.000000064 -0.000000102 -0.000000458 19 6 -0.000000111 -0.000001592 -0.000000427 20 6 -0.000000215 -0.000000551 -0.000000158 21 6 -0.000000196 -0.000000608 -0.000000466 22 6 -0.000000202 -0.000000989 -0.000000518 23 6 -0.000000559 -0.000001007 -0.000000646 24 6 -0.000000444 -0.000000908 -0.000000679 25 6 -0.000000383 -0.000000684 -0.000000470 26 6 0.000000065 0.000000458 0.000000239 27 6 0.000000074 0.000000433 0.000000053 28 6 -0.000000022 0.000000606 0.000000314 29 6 0.000000176 0.000000938 0.000000264 30 6 0.000000277 0.000000936 0.000000398 31 6 0.000000090 0.000000785 0.000000519 32 1 0.000000595 -0.000000659 0.000000418 33 1 0.000000617 0.000000246 0.000000624 34 1 -0.000000086 -0.000000085 -0.000000079 35 1 -0.000000016 0.000000676 0.000000122 36 1 -0.000000088 -0.000000095 -0.000000132 37 1 -0.000000120 -0.000000568 -0.000000249 38 1 -0.000000207 -0.000001130 -0.000000439 39 1 -0.000000477 -0.000001037 -0.000000669 40 1 -0.000000394 -0.000000460 -0.000000495 41 1 -0.000000081 0.000000266 -0.000000045 42 1 0.000000149 0.000001056 0.000000397 43 1 0.000000310 0.000001162 0.000000546 44 1 0.000000381 0.000000365 0.000000410 45 1 0.000000350 -0.000000025 0.000000301 46 1 -0.000000431 0.000000440 -0.000000325 47 1 -0.000000436 0.000000700 -0.000000246 48 1 -0.000000281 0.000000786 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001592 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000061 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -2.27D-11 DEPred=-1.19D-10 R= 1.90D-01 Trust test= 1.90D-01 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-8.01006429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64148 0.35852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 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-0.00000 0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 -0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 -0.00000 0.00000 -0.00000 3.13812 D100 0.00407 0.00000 -0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 -0.00000 0.00000 -3.12619 D102 0.01442 0.00000 0.00000 -0.00000 0.00000 0.01442 D103 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 -0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 -0.00000 0.00000 -0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D109 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00006 D111 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 -0.00000 0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.912586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977015 7.926753 6.671592 2 9 0 -1.995463 10.816305 2.821827 3 9 0 2.361775 9.384830 -0.060053 4 8 0 1.085296 8.420430 4.463549 5 7 0 1.126592 11.194106 5.091342 6 7 0 2.136262 10.915674 5.946896 7 7 0 2.712312 12.610433 4.572610 8 7 0 -0.491015 7.381824 6.489712 9 7 0 3.766937 4.254435 11.993180 10 6 0 3.059202 11.788190 5.596755 11 6 0 1.491625 12.203743 4.282787 12 6 0 -0.102506 10.427931 5.113351 13 6 0 -0.055454 9.191598 4.176692 14 6 0 -1.349968 8.337170 4.372016 15 6 0 -1.364808 7.114932 3.443278 16 6 0 -1.476353 7.878740 5.801885 17 6 0 -2.193036 7.230505 8.033380 18 6 0 -0.873617 7.014391 7.765433 19 6 0 2.984407 4.723173 11.281001 20 6 0 0.121735 6.432064 8.682927 21 6 0 -0.114329 6.373241 10.060591 22 6 0 0.817863 5.811669 10.914940 23 6 0 2.013769 5.303437 10.398950 24 6 0 2.264831 5.364349 9.025758 25 6 0 1.323517 5.925091 8.179369 26 6 0 0.066498 9.650689 2.727067 27 6 0 1.175789 9.299302 1.962186 28 6 0 1.278319 9.739979 0.654531 29 6 0 0.313160 10.529159 0.055918 30 6 0 -0.798742 10.887131 0.807619 31 6 0 -0.898469 10.445642 2.113519 32 1 0 4.014128 11.838644 6.100821 33 1 0 0.844453 12.606689 3.517252 34 1 0 0.922081 7.982234 5.321103 35 1 0 -2.207822 8.970850 4.138293 36 1 0 -2.743229 7.005189 8.934108 37 1 0 -1.027565 6.784303 10.475243 38 1 0 0.628392 5.772069 11.981174 39 1 0 3.192628 4.970595 8.627384 40 1 0 1.512962 5.967298 7.114083 41 1 0 1.952784 8.684012 2.394449 42 1 0 0.432510 10.852803 -0.970792 43 1 0 -1.588968 11.502889 0.395278 44 1 0 -0.928840 11.082236 4.836480 45 1 0 -0.243731 10.104460 6.143918 46 1 0 -0.480500 6.499501 3.616461 47 1 0 -2.253841 6.508287 3.627321 48 1 0 -1.373919 7.424035 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912601 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649897 4.233975 4.798171 0.000000 5 N 5.478355 3.878229 5.597859 2.844136 0.000000 6 N 5.966945 5.181417 6.203045 3.087246 1.352380 7 N 7.662312 5.333600 5.655878 4.496132 2.188510 8 N 2.551514 5.245227 7.419560 2.769259 4.370993 9 N 9.342703 12.664008 13.174819 9.013437 10.137348 10 C 7.245819 5.847600 6.185630 4.064760 2.084073 11 C 6.630820 4.027304 5.250113 3.809362 1.344015 12 C 4.116650 2.997533 5.824504 2.421400 1.448513 13 C 4.044734 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994304 5.875190 2.438406 3.848748 15 C 3.698686 3.805796 5.595819 2.957751 5.055971 16 C 1.735132 4.216575 7.166718 2.940513 4.274558 17 C 1.718676 6.329082 9.533681 4.990698 5.948583 18 C 2.540310 6.336586 8.793462 4.088608 5.349917 19 C 8.188292 11.553484 12.277550 7.984609 9.145290 20 C 3.985199 7.619487 9.496120 4.762898 6.048658 21 C 4.700392 8.699379 10.845654 6.079224 7.033780 22 C 6.072946 9.922684 11.644811 6.964021 7.936009 23 C 6.758912 10.192077 11.232525 6.768064 7.978582 24 C 6.291658 9.293153 9.936078 5.616466 7.124696 25 C 4.977410 7.977648 8.996436 4.482274 6.110418 26 C 5.272021 2.370511 3.620362 2.359419 3.015913 27 C 6.427144 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671487 29 C 7.833576 3.614200 2.349418 4.946731 5.143862 30 C 6.920614 2.343969 3.605362 4.795836 4.706530 31 C 5.607245 1.357382 4.059424 3.682316 3.678110 32 H 8.031485 6.921861 6.834314 4.789876 3.126075 33 H 6.815811 3.428442 5.047747 4.298634 2.133718 34 H 4.126723 4.773929 5.744287 0.976756 3.226567 35 H 2.845945 2.276814 6.219221 3.354606 4.119403 36 H 2.454162 7.241805 10.612195 6.053627 6.876728 37 H 4.424172 8.704518 11.368502 6.578872 7.285132 38 H 6.770028 10.780657 12.690461 7.983562 8.781599 39 H 7.115370 9.736175 9.779947 5.803424 7.450114 40 H 4.918856 7.365146 7.991760 3.636768 5.617854 41 H 6.570412 4.507546 2.585150 2.259023 3.775764 42 H 8.865250 4.503370 2.589682 5.989543 6.111276 43 H 7.355783 2.554364 4.505760 5.762298 5.433473 44 H 4.185658 2.295045 6.138841 3.358725 2.074191 45 H 3.534358 3.822509 6.767259 2.725053 2.042800 46 H 4.195648 4.643420 5.469955 2.619016 5.176614 47 H 3.435493 4.390284 6.570780 3.937690 5.960501 48 H 4.593114 3.474835 4.882226 3.363345 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436815 6.424557 0.000000 9 N 9.142688 11.224963 7.628818 0.000000 10 C 1.317460 1.358414 5.728654 9.908209 0.000000 11 C 2.200894 1.318890 5.661473 11.305693 2.087221 12 C 2.438190 3.602626 3.365126 10.020812 3.475684 13 C 3.302980 4.416528 2.969016 10.004185 4.296505 14 C 4.613321 5.899418 2.476919 10.046571 5.731519 15 C 5.742058 6.935332 3.180489 10.373913 6.785917 16 C 4.721757 6.437776 1.300355 8.885933 5.991422 17 C 6.056129 8.061203 2.302756 7.749728 7.368557 18 C 5.252281 7.373513 1.381613 6.857546 6.554341 19 C 8.217000 10.357867 6.488716 1.157267 9.068115 20 C 5.625561 7.859901 2.467326 5.383989 6.844067 21 C 6.528503 8.775557 3.729653 4.825812 7.701870 22 C 7.243653 9.488798 4.874545 3.504942 8.308159 23 C 7.164705 9.371573 5.086823 2.591442 8.136709 24 C 6.349262 8.516837 4.253989 3.506255 7.324946 25 C 5.527243 7.722128 2.875680 4.827685 6.637653 26 C 4.031303 4.377950 4.429003 11.343440 4.664794 27 C 4.406027 4.487628 5.191671 11.523262 4.790814 28 C 5.488847 5.064305 6.537643 12.839368 5.638465 29 C 6.178731 5.521607 7.207366 13.921169 6.310846 30 C 5.918381 5.428852 6.683417 13.782411 6.215422 31 C 4.911751 4.875570 5.357618 12.558055 5.440453 32 H 2.098082 2.150770 6.349078 9.607352 1.080977 33 H 3.229779 2.145388 6.157776 12.253261 3.146329 34 H 3.235880 5.018505 1.929502 8.155140 4.373623 35 H 5.091606 6.135382 3.316867 10.938079 6.148663 36 H 6.929990 8.955688 3.345055 7.701093 8.226982 37 H 6.898112 9.097887 4.065633 5.629531 8.095690 38 H 8.071112 10.295279 5.830998 3.486233 9.102931 39 H 6.606428 8.662507 4.894169 3.488738 7.462046 40 H 5.122231 7.213097 2.531135 5.640912 6.210953 41 H 4.199268 4.553905 4.943584 10.726040 4.595089 42 H 7.124684 6.246284 8.280079 14.923854 7.134923 43 H 6.711380 6.097357 7.438468 14.687993 6.981565 44 H 3.264294 3.957651 4.076508 10.949317 4.120785 45 H 2.522153 4.181758 2.755625 9.193591 3.747493 46 H 5.637460 6.960730 3.005691 9.656627 6.664930 47 H 6.639163 7.924168 3.473314 10.550697 7.744964 48 H 6.092312 6.951997 4.187294 11.338683 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387880 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895759 3.918994 2.562195 1.535135 0.000000 16 C 5.460971 2.976560 2.526618 1.506870 2.481707 17 C 7.237179 4.808369 4.825886 3.916766 4.665657 18 C 6.682257 4.390946 4.276526 3.673137 4.351138 19 C 10.351924 8.950598 8.926297 8.920867 9.277182 20 C 7.385804 5.362752 5.287019 4.937539 5.489084 21 C 8.364022 6.396549 6.524329 6.143591 6.775149 22 C 9.235692 7.470969 7.588846 7.340811 7.892292 23 C 9.235491 7.660066 7.623383 7.539377 7.942145 24 C 8.358883 6.822835 6.598863 6.600133 6.884977 25 C 7.391420 5.631126 5.347247 5.240381 5.574350 26 C 3.311999 2.515357 1.525467 2.537235 2.998609 27 C 3.731048 3.582971 2.536060 3.621108 3.663296 28 C 4.390885 4.718160 3.805955 4.763975 4.653397 29 C 4.696747 5.075495 4.348072 5.118545 5.093793 30 C 4.365323 4.385766 3.844213 4.417135 4.636444 31 C 3.675485 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222128 6.634954 7.636030 33 H 1.080389 2.862036 3.592707 4.875951 5.919941 34 H 4.384475 2.659769 1.930754 2.487760 3.083553 35 H 4.915118 2.739741 2.163999 1.091829 2.153636 36 H 8.160499 5.769468 5.885365 4.952579 5.662270 37 H 8.605995 6.548408 6.812621 6.305928 7.047807 38 H 10.068602 8.329361 8.548143 8.270003 8.869712 39 H 8.607402 7.279344 6.940862 7.076523 7.227958 40 H 6.849083 5.148777 4.635116 4.618614 4.803481 41 H 4.020819 3.828563 2.732591 3.865131 3.816867 42 H 5.526921 6.122381 5.430866 6.168568 6.056900 43 H 5.009389 5.062146 4.689651 5.088550 5.347403 44 H 2.724519 1.089772 2.184637 2.815753 4.227361 45 H 3.298827 1.089333 2.176866 2.736186 4.181812 46 H 6.072203 4.220915 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171720 1.091911 48 H 5.883365 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027460 2.501069 3.716758 1.398980 22 C 5.973235 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933552 3.763099 2.452553 2.418762 25 C 4.160342 3.753873 2.487029 3.717968 1.398167 26 C 3.869715 6.254577 5.763593 10.293901 6.770145 27 C 4.878026 7.244881 6.564949 10.538139 7.382441 28 C 6.127616 8.532009 7.913569 11.874382 8.759859 29 C 6.575957 8.988995 8.555621 12.916947 9.552388 30 C 5.869606 8.217457 7.963348 12.727857 9.094800 31 C 4.530671 6.859866 6.611977 11.483297 7.765742 32 H 6.776104 7.968601 7.066428 8.861406 7.144865 33 H 5.741010 7.650170 7.229979 11.269651 8.082853 34 H 2.448335 4.198272 3.183708 7.098948 3.787538 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932504 37 H 4.820734 2.742282 2.723915 4.581858 2.158092 38 H 6.859419 5.066811 4.644552 2.672308 3.401577 39 H 6.183861 5.870725 4.631891 2.673248 3.401376 40 H 3.783051 4.021842 2.686339 4.590883 2.147741 41 H 4.900823 7.148289 6.294731 9.783829 6.925963 42 H 7.639238 10.054334 9.631251 13.935242 10.622325 43 H 6.509880 8.772614 8.658956 13.615406 9.865338 44 H 3.390305 5.162770 5.012901 9.863217 6.125599 45 H 2.567134 3.953412 3.546067 8.109794 4.479579 46 H 2.769494 4.793362 4.199240 8.596865 5.102578 47 H 2.685396 4.465271 4.391483 9.444824 5.586441 48 H 3.436861 5.699097 5.407456 10.257637 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034609 9.074353 9.030406 7.929621 6.722185 27 C 8.706917 9.614754 9.372733 8.158672 7.075344 28 C 10.087039 10.996346 10.732077 9.497199 8.436741 29 C 10.841950 11.850223 11.712325 10.532916 9.391950 30 C 10.318001 11.425046 11.449083 10.364576 9.136112 31 C 8.964111 10.093786 10.177021 9.143580 7.884614 32 H 7.911673 8.349628 8.073678 7.316543 6.821280 33 H 9.087927 10.044839 10.102601 9.209376 8.161409 34 H 5.111336 6.001102 5.843994 4.730832 3.544387 35 H 6.797345 8.065862 8.394496 7.543129 6.170681 36 H 2.929068 4.246123 5.260299 5.270808 4.274887 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269362 9.062956 8.689306 7.422385 6.439948 42 H 11.918763 12.916352 12.750171 11.550391 10.430805 43 H 11.041111 12.200250 12.307980 11.270254 10.009320 44 H 7.080212 8.232711 8.543684 7.774563 6.545546 45 H 5.411014 6.505205 6.800840 6.088230 4.905757 46 H 6.455760 7.444907 7.324895 6.171378 4.940096 47 H 6.781055 7.939145 8.094388 7.132329 5.818827 48 H 7.837397 8.942189 8.944727 7.837488 6.554493 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634993 5.624298 6.446016 7.207827 7.217139 33 H 3.157142 3.669717 4.074486 4.071761 3.605424 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036354 4.988120 5.044746 4.092803 36 H 7.308939 8.320418 9.602256 10.029064 9.213595 37 H 8.333509 9.146154 10.511874 11.152749 10.504690 38 H 10.049771 10.635842 12.019133 12.842936 12.371294 39 H 8.154122 8.199403 9.485673 10.614095 10.587029 40 H 5.908090 6.144752 7.484249 8.489275 8.325877 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983702 4.915475 4.970134 4.035680 45 H 3.460783 4.488897 5.708139 6.128152 5.421873 46 H 3.319671 3.649494 4.729395 5.435578 5.219404 47 H 4.008630 4.724913 5.635377 5.959180 5.407616 48 H 2.672429 3.194762 3.928534 4.238826 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478629 0.000000 33 H 3.111007 4.160716 0.000000 34 H 4.435242 5.004060 4.964422 0.000000 35 H 2.826505 7.126600 4.787630 3.488938 0.000000 36 H 7.858772 8.777908 8.578496 5.238599 5.210597 37 H 9.129102 8.372610 9.263815 5.639266 6.806682 38 H 11.024709 9.101928 10.881024 7.023363 8.932362 39 H 9.441592 7.363999 9.483529 5.015661 8.082008 40 H 7.132755 6.461830 7.580607 2.761138 5.632129 41 H 3.363317 5.285645 4.228058 3.181217 4.520388 42 H 3.383823 7.987965 4.836151 6.933093 6.051103 43 H 2.132349 8.003789 4.109335 6.554703 4.561180 44 H 2.796550 5.157872 2.684937 3.642908 2.565387 45 H 4.097463 4.597675 3.787436 2.557340 3.027417 46 H 4.243297 7.408116 6.250048 2.659235 3.059987 47 H 4.430733 8.591760 6.841202 3.889459 2.515438 48 H 3.071872 7.889219 5.747743 3.759639 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316762 0.000000 38 H 4.708824 2.456551 0.000000 39 H 6.282360 4.951177 4.297158 0.000000 40 H 4.743929 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819898 10.106370 7.360446 5.463417 42 H 11.090378 12.235041 13.914224 11.590669 9.507930 43 H 9.719735 11.143873 13.114571 11.545653 9.241595 44 H 6.058455 7.090672 9.037118 8.289127 6.108393 45 H 4.861906 5.513458 7.321459 6.658284 4.598185 46 H 5.801123 6.886456 8.469192 6.398341 4.060848 47 H 5.352420 6.962325 8.867702 7.551765 5.161296 48 H 6.692320 8.111156 9.929699 8.105134 5.719191 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474232 5.969114 4.509655 0.000000 45 H 4.571747 7.185848 6.067300 1.770541 0.000000 46 H 3.490885 6.389657 6.052985 4.763499 4.409062 47 H 4.893817 6.872695 5.986168 4.913115 4.827656 48 H 3.557316 5.134213 4.548549 4.419580 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752105229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000007 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 0.000000322 0.000000008 2 9 0.000000306 0.000000826 0.000000451 3 9 -0.000000019 0.000000574 0.000000050 4 8 -0.000000057 0.000000013 -0.000000017 5 7 0.000000465 -0.000000002 0.000000354 6 7 0.000000422 -0.000000359 0.000000323 7 7 0.000000583 -0.000000128 0.000000611 8 7 -0.000000104 0.000000004 -0.000000209 9 7 -0.000000397 -0.000001703 -0.000000744 10 6 0.000000566 -0.000000620 0.000000469 11 6 0.000000535 -0.000000071 0.000000620 12 6 0.000000319 0.000000072 0.000000315 13 6 0.000000053 0.000000322 0.000000088 14 6 -0.000000049 0.000000462 0.000000063 15 6 -0.000000312 0.000000642 -0.000000153 16 6 -0.000000189 0.000000276 -0.000000128 17 6 -0.000000190 0.000000002 -0.000000158 18 6 -0.000000203 -0.000000227 -0.000000096 19 6 -0.000000759 -0.000001218 -0.000001025 20 6 -0.000000232 -0.000000496 -0.000000355 21 6 -0.000000196 -0.000000708 -0.000000286 22 6 -0.000000062 -0.000001095 -0.000000549 23 6 -0.000000266 -0.000001155 -0.000000508 24 6 -0.000000423 -0.000000913 -0.000000355 25 6 -0.000000277 -0.000000644 -0.000000462 26 6 0.000000073 0.000000513 0.000000190 27 6 0.000000001 0.000000436 0.000000118 28 6 0.000000012 0.000000634 0.000000224 29 6 0.000000151 0.000000920 0.000000298 30 6 0.000000228 0.000000960 0.000000459 31 6 0.000000229 0.000000742 0.000000384 32 1 0.000000595 -0.000000709 0.000000417 33 1 0.000000620 0.000000256 0.000000679 34 1 -0.000000076 -0.000000062 -0.000000122 35 1 0.000000030 0.000000638 0.000000163 36 1 -0.000000115 -0.000000073 -0.000000147 37 1 -0.000000151 -0.000000625 -0.000000247 38 1 -0.000000264 -0.000001151 -0.000000501 39 1 -0.000000500 -0.000000953 -0.000000694 40 1 -0.000000361 -0.000000435 -0.000000491 41 1 -0.000000088 0.000000243 -0.000000040 42 1 0.000000165 0.000001055 0.000000383 43 1 0.000000324 0.000001169 0.000000560 44 1 0.000000392 0.000000323 0.000000453 45 1 0.000000290 -0.000000011 0.000000293 46 1 -0.000000395 0.000000438 -0.000000311 47 1 -0.000000397 0.000000726 -0.000000250 48 1 -0.000000284 0.000000787 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001703 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000050 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= 3.64D-12 DEPred=-2.91D-11 R=-1.25D-01 Trust test=-1.25D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.08138561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10983 A44 2.24489 -0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10769 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07757 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 -0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 A85 3.14235 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11358 -0.00000 0.00000 -0.00000 -0.00000 3.11358 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25993 0.00000 0.00000 -0.00001 -0.00001 1.25992 D6 -0.84858 -0.00000 0.00000 -0.00001 -0.00001 -0.84859 D7 -2.94678 0.00000 0.00000 -0.00001 -0.00001 -2.94679 D8 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 0.00000 0.00000 0.00000 3.11698 D10 -0.00203 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.961892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977022 7.926735 6.671586 2 9 0 -1.995452 10.816320 2.821840 3 9 0 2.361760 9.384816 -0.060064 4 8 0 1.085294 8.420413 4.463541 5 7 0 1.126609 11.194095 5.091336 6 7 0 2.136296 10.915646 5.946865 7 7 0 2.712318 12.610433 4.572602 8 7 0 -0.491017 7.381828 6.489715 9 7 0 3.766940 4.254467 11.993196 10 6 0 3.059229 11.788170 5.596724 11 6 0 1.491626 12.203748 4.282795 12 6 0 -0.102490 10.427922 5.113355 13 6 0 -0.055451 9.191592 4.176692 14 6 0 -1.349971 8.337174 4.372017 15 6 0 -1.364824 7.114939 3.443275 16 6 0 -1.476356 7.878738 5.801885 17 6 0 -2.193044 7.230487 8.033373 18 6 0 -0.873622 7.014385 7.765432 19 6 0 2.984408 4.723198 11.281014 20 6 0 0.121731 6.432064 8.682929 21 6 0 -0.114356 6.373200 10.060588 22 6 0 0.817837 5.811635 10.914940 23 6 0 2.013768 5.303453 10.398959 24 6 0 2.264853 5.364406 9.025774 25 6 0 1.323537 5.925140 8.179382 26 6 0 0.066498 9.650687 2.727068 27 6 0 1.175783 9.299293 1.962181 28 6 0 1.278310 9.739973 0.654526 29 6 0 0.313155 10.529162 0.055920 30 6 0 -0.798740 10.887142 0.807627 31 6 0 -0.898464 10.445650 2.113526 32 1 0 4.014164 11.838614 6.100772 33 1 0 0.844439 12.606710 3.517281 34 1 0 0.922081 7.982223 5.321098 35 1 0 -2.207821 8.970861 4.138300 36 1 0 -2.743240 7.005164 8.934098 37 1 0 -1.027613 6.784222 10.475234 38 1 0 0.628348 5.772003 11.981169 39 1 0 3.192670 4.970691 8.627407 40 1 0 1.513000 5.967378 7.114100 41 1 0 1.952774 8.683995 2.394438 42 1 0 0.432504 10.852808 -0.970790 43 1 0 -1.588962 11.502909 0.395292 44 1 0 -0.928825 11.082230 4.836493 45 1 0 -0.243708 10.104448 6.143922 46 1 0 -0.480520 6.499500 3.616453 47 1 0 -2.253861 6.508300 3.627320 48 1 0 -1.373936 7.424045 2.396774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912609 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649902 4.233975 4.798171 0.000000 5 N 5.478377 3.878220 5.597858 2.844142 0.000000 6 N 5.966978 5.181408 6.203022 3.087239 1.352380 7 N 7.662334 5.333583 5.655890 4.496151 2.188510 8 N 2.551514 5.245223 7.419562 2.769259 4.370990 9 N 9.342703 12.663998 13.174828 9.013436 10.137329 10 C 7.245849 5.847586 6.185614 4.064764 2.084073 11 C 6.630835 4.027289 5.250137 3.809383 1.344015 12 C 4.116668 2.997532 5.824506 2.421400 1.448513 13 C 4.044742 2.870360 4.881634 1.406520 2.498771 14 C 2.846712 2.994305 5.875189 2.438405 3.848748 15 C 3.698673 3.805798 5.595816 2.957750 5.055972 16 C 1.735132 4.216576 7.166718 2.940514 4.274563 17 C 1.718676 6.329085 9.533683 4.990704 5.948602 18 C 2.540310 6.336586 8.793465 4.088612 5.349924 19 C 8.188292 11.553474 12.277558 7.984609 9.145274 20 C 3.985199 7.619483 9.496126 4.762901 6.048657 21 C 4.700390 8.699386 10.845671 6.079242 7.033810 22 C 6.072945 9.922688 11.644828 6.964036 7.936030 23 C 6.758913 10.192070 11.232533 6.768065 7.978570 24 C 6.291660 9.293135 9.936073 5.616450 7.124652 25 C 4.977413 7.977630 8.996429 4.482256 6.110376 26 C 5.272025 2.370511 3.620362 2.359418 3.015909 27 C 6.427146 3.618994 2.345918 2.652814 3.658457 28 C 7.589512 4.071031 1.345600 4.035726 4.671485 29 C 7.833577 3.614200 2.349418 4.946731 5.143857 30 C 6.920617 2.343969 3.605362 4.795836 4.706523 31 C 5.607249 1.357382 4.059424 3.682316 3.678103 32 H 8.031520 6.921847 6.834286 4.789876 3.126075 33 H 6.815817 3.428427 5.047798 4.298662 2.133718 34 H 4.126730 4.773928 5.744288 0.976756 3.226568 35 H 2.845945 2.276815 6.219220 3.354606 4.119401 36 H 2.454161 7.241808 10.612197 6.053634 6.876750 37 H 4.424169 8.704537 11.368529 6.578902 7.285190 38 H 6.770025 10.780666 12.690486 7.983584 8.781637 39 H 7.115373 9.736149 9.779932 5.803396 7.450044 40 H 4.918862 7.365119 7.991740 3.636726 5.617779 41 H 6.570413 4.507546 2.585150 2.259023 3.775766 42 H 8.865251 4.503370 2.589682 5.989543 6.111271 43 H 7.355786 2.554364 4.505760 5.762298 5.433464 44 H 4.185669 2.295044 6.138847 3.358726 2.074190 45 H 3.534384 3.822512 6.767258 2.725050 2.042801 46 H 4.195635 4.643422 5.469953 2.619015 5.176617 47 H 3.435472 4.390286 6.570777 3.937689 5.960503 48 H 4.593103 3.474837 4.882223 3.363344 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436815 6.424561 0.000000 9 N 9.142670 11.224955 7.628819 0.000000 10 C 1.317460 1.358414 5.728658 9.908198 0.000000 11 C 2.200894 1.318890 5.661473 11.305680 2.087221 12 C 2.438191 3.602626 3.365116 10.020790 3.475685 13 C 3.302973 4.416534 2.969013 10.004180 4.296503 14 C 4.613320 5.899421 2.476920 10.046573 5.731520 15 C 5.742054 6.935339 3.180498 10.373931 6.785917 16 C 4.721767 6.437784 1.300355 8.885934 5.991433 17 C 6.056162 8.061224 2.302755 7.749729 7.368589 18 C 5.252297 7.373526 1.381613 6.857546 6.554360 19 C 8.216986 10.357862 6.488716 1.157267 9.068108 20 C 5.625569 7.859909 2.467326 5.383989 6.844080 21 C 6.528550 8.775600 3.729657 4.825811 7.701924 22 C 7.243689 9.488833 4.874548 3.504941 8.308202 23 C 7.164696 9.371572 5.086824 2.591442 8.136707 24 C 6.349211 8.516800 4.253987 3.506254 7.324900 25 C 5.527193 7.722093 2.875677 4.827685 6.637610 26 C 4.031288 4.377952 4.429002 11.343438 4.664782 27 C 4.406007 4.487638 5.191672 11.523265 4.790802 28 C 5.488825 5.064311 6.537644 12.839372 5.638448 29 C 6.178709 5.521602 7.207366 13.921171 6.310826 30 C 5.918363 5.428840 6.683416 13.782408 6.215402 31 C 4.911736 4.875560 5.357616 12.558050 5.440437 32 H 2.098082 2.150770 6.349085 9.607344 1.080977 33 H 3.229779 2.145388 6.157775 12.253249 3.146329 34 H 3.235873 5.018518 1.929504 8.155138 4.373626 35 H 5.091606 6.135379 3.316865 10.938077 6.148662 36 H 6.930029 8.955713 3.345055 7.701095 8.227020 37 H 6.898196 9.097960 4.065640 5.629530 8.095778 38 H 8.071171 10.295335 5.831002 3.486233 9.102999 39 H 6.606340 8.662439 4.894166 3.488738 7.461961 40 H 5.122138 7.213027 2.531128 5.640912 6.210867 41 H 4.199249 4.553924 4.943586 10.726046 4.595082 42 H 7.124662 6.246279 8.280080 14.923856 7.134902 43 H 6.711363 6.097339 7.438467 14.687987 6.981543 44 H 3.264298 3.957646 4.076493 10.949290 4.120785 45 H 2.522160 4.181758 2.755611 9.193561 3.747497 46 H 5.637454 6.960743 3.005702 9.656651 6.664932 47 H 6.639162 7.924173 3.473323 10.550719 7.744966 48 H 6.092303 6.952002 4.187301 11.338701 6.995585 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387889 1.551793 0.000000 14 C 4.799274 2.544999 1.563318 0.000000 15 C 5.895768 3.918993 2.562195 1.535135 0.000000 16 C 5.460976 2.976561 2.526619 1.506870 2.481707 17 C 7.237192 4.808379 4.825891 3.916766 4.665651 18 C 6.682264 4.390944 4.276528 3.673138 4.351141 19 C 10.351913 8.950577 8.926292 8.920869 9.277198 20 C 7.385806 5.362743 5.287018 4.937541 5.489093 21 C 8.364052 6.396564 6.524342 6.143597 6.775152 22 C 9.235716 7.470976 7.588855 7.340816 7.892299 23 C 9.235484 7.660048 7.623379 7.539379 7.942160 24 C 8.358847 6.822795 6.598846 6.600133 6.885000 25 C 7.391384 5.631085 5.347228 5.240380 5.574371 26 C 3.312008 2.515357 1.525467 2.537235 2.998609 27 C 3.731068 3.582972 2.536059 3.621107 3.663295 28 C 4.390903 4.718161 3.805955 4.763974 4.653395 29 C 4.696754 5.075496 4.348072 5.118545 5.093792 30 C 4.365320 4.385766 3.844213 4.417134 4.636444 31 C 3.675481 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462274 5.222125 6.634955 7.636028 33 H 1.080389 2.862035 3.592722 4.875956 5.919955 34 H 4.384487 2.659764 1.930753 2.487763 3.083559 35 H 4.915114 2.739741 2.163999 1.091829 2.153636 36 H 8.160514 5.769481 5.885371 4.952578 5.662262 37 H 8.606052 6.548446 6.812647 6.305936 7.047803 38 H 10.068642 8.329380 8.548160 8.270009 8.869715 39 H 8.607341 7.279286 6.940833 7.076520 7.227986 40 H 6.849019 5.148712 4.635079 4.618610 4.803512 41 H 4.020847 3.828564 2.732591 3.865130 3.816865 42 H 5.526928 6.122382 5.430866 6.168567 6.056898 43 H 5.009379 5.062146 4.689651 5.088550 5.347403 44 H 2.724512 1.089772 2.184636 2.815748 4.227358 45 H 3.298824 1.089333 2.176865 2.736188 4.181813 46 H 6.072217 4.220914 2.782428 2.168840 1.091215 47 H 6.848098 4.711702 3.512103 2.171721 1.091911 48 H 5.883373 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598217 2.533296 1.473644 4.226723 0.000000 21 C 4.717865 3.027456 2.501069 3.716757 1.398980 22 C 5.973238 4.402497 3.771875 2.452088 2.418960 23 C 6.320297 5.196800 4.266120 1.434175 2.792549 24 C 5.541839 4.933555 3.763100 2.452553 2.418762 25 C 4.160341 3.753877 2.487030 3.717967 1.398167 26 C 3.869716 6.254580 5.763595 10.293898 6.770145 27 C 4.878027 7.244883 6.564952 10.538142 7.382445 28 C 6.127616 8.532010 7.913572 11.874386 8.759862 29 C 6.575957 8.988996 8.555623 12.916949 9.552390 30 C 5.869606 8.217459 7.963348 12.727854 9.094800 31 C 4.530672 6.859869 6.611977 11.483292 7.765741 32 H 6.776117 7.968640 7.066451 8.861403 7.144883 33 H 5.741012 7.650174 7.229980 11.269640 8.082851 34 H 2.448339 4.198279 3.183713 7.098947 3.787541 35 H 2.120209 4.266229 4.331740 9.798992 5.703153 36 H 3.489826 1.079255 2.204844 6.597071 2.932506 37 H 4.820740 2.742274 2.723915 4.581857 2.158092 38 H 6.859422 5.066806 4.644552 2.672307 3.401577 39 H 6.183860 5.870730 4.631891 2.673248 3.401376 40 H 3.783049 4.021850 2.686340 4.590883 2.147741 41 H 4.900823 7.148293 6.294735 9.783835 6.925968 42 H 7.639238 10.054335 9.631253 13.935244 10.622328 43 H 6.509880 8.772616 8.658956 13.615401 9.865337 44 H 3.390300 5.162772 5.012893 9.863191 6.125584 45 H 2.567137 3.953427 3.546065 8.109765 4.479565 46 H 2.769494 4.793356 4.199245 8.596887 5.102591 47 H 2.685395 4.465261 4.391486 9.444844 5.586451 48 H 3.436861 5.699092 5.407460 10.257654 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034622 9.074364 9.030405 7.929607 6.722170 27 C 8.706933 9.614769 9.372737 8.158662 7.075333 28 C 10.087055 10.996361 10.732082 9.497191 8.436732 29 C 10.841964 11.850235 11.712326 10.532907 9.391940 30 C 10.318011 11.425055 11.449081 10.364563 9.136099 31 C 8.964122 10.093794 10.177018 9.143566 7.884599 32 H 7.911737 8.349682 8.073681 7.316495 6.821237 33 H 9.087948 10.044854 10.102593 9.209345 8.161378 34 H 5.111353 6.001115 5.843994 4.730817 3.544368 35 H 6.797348 8.065864 8.394495 7.543125 6.170677 36 H 2.929060 4.246119 5.260302 5.270815 4.274895 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867858 39 H 3.867487 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867026 3.388490 2.140878 1.082823 41 H 8.269381 9.062973 8.689312 7.422377 6.439937 42 H 11.918777 12.916364 12.750174 11.550383 10.430795 43 H 11.041120 12.200257 12.307976 11.270241 10.009306 44 H 7.080219 8.232710 8.543661 7.774521 6.545504 45 H 5.411027 6.505208 6.800815 6.088181 4.905708 46 H 6.455765 7.444917 7.324916 6.171407 4.940124 47 H 6.781052 7.939148 8.094406 7.132361 5.818859 48 H 7.837401 8.942196 8.944742 7.837509 6.554512 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634978 5.624278 6.445990 7.207799 7.217114 33 H 3.157166 3.669759 4.074529 4.071791 3.605437 34 H 3.200747 3.616817 4.999347 5.880458 5.636595 35 H 2.761570 4.036352 4.988118 5.044745 4.092802 36 H 7.308943 8.320421 9.602258 10.029066 9.213597 37 H 8.333533 9.146180 10.511900 11.152773 10.504712 38 H 10.049789 10.635864 12.019155 12.842955 12.371309 39 H 8.154098 8.199383 9.485655 10.614076 10.587007 40 H 5.908061 6.144725 7.484226 8.489253 8.325853 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736725 3.983706 4.915481 4.970139 4.035685 45 H 3.460783 4.488896 5.708139 6.128152 5.421874 46 H 3.319671 3.649493 4.729393 5.435577 5.219404 47 H 4.008630 4.724912 5.635375 5.959179 5.407616 48 H 2.672429 3.194761 3.928532 4.238824 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478611 0.000000 33 H 3.111015 4.160716 0.000000 34 H 4.435242 5.004061 4.964439 0.000000 35 H 2.826505 7.126599 4.787625 3.488940 0.000000 36 H 7.858775 8.777955 8.578500 5.238606 5.210596 37 H 9.129123 8.372712 9.263857 5.639294 6.806689 38 H 11.024723 9.102010 10.881053 7.023383 8.932365 39 H 9.441568 7.363906 9.483478 5.015634 8.082002 40 H 7.132729 6.461739 7.580555 2.761095 5.632123 41 H 3.363317 5.285628 4.228105 3.181218 4.520387 42 H 3.383823 7.987935 4.836180 6.933094 6.051102 43 H 2.132349 8.003764 4.109335 6.554703 4.561180 44 H 2.796553 5.157873 2.684925 3.642902 2.565382 45 H 4.097465 4.597681 3.787429 2.557331 3.027421 46 H 4.243297 7.408115 6.250069 2.659242 3.059987 47 H 4.430734 8.591761 6.841211 3.889465 2.515438 48 H 3.071873 7.889211 5.747759 3.759644 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316742 0.000000 38 H 4.708815 2.456549 0.000000 39 H 6.282370 4.951176 4.297158 0.000000 40 H 4.743942 4.291757 4.950672 2.470784 0.000000 41 H 8.224243 8.819927 10.106395 7.360426 5.463389 42 H 11.090379 12.235064 13.914244 11.590652 9.507909 43 H 9.719736 11.143893 13.114583 11.545631 9.241572 44 H 6.058460 7.090700 9.037129 8.289069 6.108332 45 H 4.861924 5.513499 7.321476 6.658217 4.598110 46 H 5.801116 6.886454 8.469198 6.398378 4.060887 47 H 5.352406 6.962309 8.867697 7.551809 5.161344 48 H 6.692313 8.111154 9.929703 8.105160 5.719217 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474235 5.969119 4.509659 0.000000 45 H 4.571745 7.185849 6.067302 1.770541 0.000000 46 H 3.490882 6.389656 6.052985 4.763496 4.409062 47 H 4.893815 6.872694 5.986168 4.913111 4.827658 48 H 3.557314 5.134211 4.548549 4.419579 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724439 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750780336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000008 -0.000012 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1721. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2834 2410. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000070 0.000000384 -0.000000024 2 9 0.000000284 0.000000825 0.000000447 3 9 -0.000000046 0.000000593 0.000000070 4 8 -0.000000067 0.000000014 -0.000000052 5 7 0.000000333 -0.000000174 0.000000425 6 7 0.000000374 -0.000000230 0.000000375 7 7 0.000000849 -0.000000243 0.000000599 8 7 -0.000000208 -0.000000082 -0.000000031 9 7 -0.000000605 -0.000001597 -0.000000947 10 6 0.000000512 -0.000000504 0.000000459 11 6 0.000000563 -0.000000043 0.000000613 12 6 0.000000254 0.000000019 0.000000354 13 6 0.000000101 0.000000514 0.000000106 14 6 -0.000000075 0.000000360 0.000000054 15 6 -0.000000251 0.000000633 -0.000000176 16 6 -0.000000061 0.000000216 0.000000045 17 6 -0.000000103 -0.000000041 -0.000000123 18 6 -0.000000083 -0.000000109 -0.000000422 19 6 -0.000000021 -0.000001644 -0.000000352 20 6 -0.000000228 -0.000000519 -0.000000294 21 6 -0.000000174 -0.000000650 -0.000000423 22 6 -0.000000383 -0.000000907 -0.000000420 23 6 -0.000000572 -0.000000999 -0.000000654 24 6 -0.000000435 -0.000000897 -0.000000874 25 6 -0.000000395 -0.000000647 -0.000000464 26 6 0.000000115 0.000000439 0.000000236 27 6 0.000000019 0.000000461 0.000000067 28 6 0.000000002 0.000000644 0.000000229 29 6 0.000000178 0.000000899 0.000000316 30 6 0.000000261 0.000000961 0.000000369 31 6 0.000000182 0.000000749 0.000000454 32 1 0.000000539 -0.000000687 0.000000409 33 1 0.000000583 0.000000247 0.000000581 34 1 -0.000000100 -0.000000079 -0.000000093 35 1 0.000000003 0.000000660 0.000000139 36 1 -0.000000127 -0.000000084 -0.000000126 37 1 -0.000000110 -0.000000563 -0.000000242 38 1 -0.000000199 -0.000001114 -0.000000449 39 1 -0.000000463 -0.000001059 -0.000000679 40 1 -0.000000393 -0.000000494 -0.000000447 41 1 -0.000000072 0.000000257 -0.000000034 42 1 0.000000155 0.000001055 0.000000396 43 1 0.000000304 0.000001163 0.000000551 44 1 0.000000428 0.000000315 0.000000465 45 1 0.000000323 -0.000000004 0.000000250 46 1 -0.000000425 0.000000450 -0.000000317 47 1 -0.000000412 0.000000723 -0.000000247 48 1 -0.000000284 0.000000790 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001644 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000071 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.73D-11 DEPred=-1.96D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.17159900D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979429D-03 Quartic linear search produced a step of -0.77660. Iteration 1 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 0.00000 -0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 0.00000 -0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.727129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977017 7.926744 6.671588 2 9 0 -1.995461 10.816311 2.821831 3 9 0 2.361767 9.384826 -0.060059 4 8 0 1.085295 8.420427 4.463546 5 7 0 1.126597 11.194101 5.091343 6 7 0 2.136267 10.915665 5.946896 7 7 0 2.712321 12.610424 4.572613 8 7 0 -0.491015 7.381826 6.489712 9 7 0 3.766940 4.254450 11.993185 10 6 0 3.059209 11.788179 5.596756 11 6 0 1.491633 12.203738 4.282790 12 6 0 -0.102503 10.427929 5.113352 13 6 0 -0.055454 9.191597 4.176691 14 6 0 -1.349969 8.337171 4.372015 15 6 0 -1.364811 7.114934 3.443276 16 6 0 -1.476354 7.878739 5.801884 17 6 0 -2.193039 7.230496 8.033376 18 6 0 -0.873618 7.014388 7.765431 19 6 0 2.984409 4.723185 11.281005 20 6 0 0.121734 6.432064 8.682927 21 6 0 -0.114335 6.373233 10.060590 22 6 0 0.817857 5.811663 10.914939 23 6 0 2.013770 5.303445 10.398952 24 6 0 2.264838 5.364366 9.025762 25 6 0 1.323522 5.925104 8.179372 26 6 0 0.066496 9.650689 2.727067 27 6 0 1.175785 9.299300 1.962183 28 6 0 1.278313 9.739978 0.654528 29 6 0 0.313155 10.529161 0.055918 30 6 0 -0.798744 10.887136 0.807621 31 6 0 -0.898469 10.445646 2.113521 32 1 0 4.014136 11.838630 6.100822 33 1 0 0.844462 12.606687 3.517256 34 1 0 0.922080 7.982232 5.321100 35 1 0 -2.207823 8.970852 4.138294 36 1 0 -2.743233 7.005176 8.934102 37 1 0 -1.027577 6.784285 10.475239 38 1 0 0.628382 5.772056 11.981172 39 1 0 3.192640 4.970622 8.627391 40 1 0 1.512972 5.967318 7.114086 41 1 0 1.952779 8.684008 2.394444 42 1 0 0.432504 10.852805 -0.970792 43 1 0 -1.588969 11.502897 0.395282 44 1 0 -0.928835 11.082237 4.836482 45 1 0 -0.243728 10.104457 6.143918 46 1 0 -0.480504 6.499501 3.616459 47 1 0 -2.253845 6.508290 3.627320 48 1 0 -1.373921 7.424037 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912604 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649899 4.233975 4.798171 0.000000 5 N 5.478362 3.878229 5.597862 2.844134 0.000000 6 N 5.966951 5.181417 6.203049 3.087245 1.352380 7 N 7.662319 5.333601 5.655883 4.496130 2.188510 8 N 2.551514 5.245226 7.419560 2.769259 4.370989 9 N 9.342702 12.664004 13.174822 9.013437 10.137336 10 C 7.245825 5.847601 6.185635 4.064758 2.084073 11 C 6.630828 4.027305 5.250117 3.809360 1.344015 12 C 4.116657 2.997532 5.824506 2.421399 1.448513 13 C 4.044737 2.870360 4.881634 1.406520 2.498770 14 C 2.846713 2.994305 5.875189 2.438405 3.848748 15 C 3.698681 3.805798 5.595816 2.957750 5.055971 16 C 1.735131 4.216576 7.166718 2.940514 4.274558 17 C 1.718676 6.329084 9.533681 4.990701 5.948588 18 C 2.540310 6.336586 8.793462 4.088610 5.349916 19 C 8.188291 11.553481 12.277553 7.984609 9.145279 20 C 3.985199 7.619486 9.496122 4.762899 6.048654 21 C 4.700391 8.699380 10.845658 6.079228 7.033783 22 C 6.072945 9.922684 11.644815 6.964025 7.936008 23 C 6.758912 10.192075 11.232528 6.768064 7.978573 24 C 6.291658 9.293149 9.936078 5.616463 7.124680 25 C 4.977411 7.977644 8.996435 4.482271 6.110404 26 C 5.272022 2.370511 3.620362 2.359419 3.015914 27 C 6.427144 3.618994 2.345918 2.652814 3.658460 28 C 7.589511 4.071031 1.345600 4.035726 4.671490 29 C 7.833576 3.614200 2.349418 4.946731 5.143865 30 C 6.920615 2.343969 3.605362 4.795836 4.706532 31 C 5.607246 1.357382 4.059424 3.682316 3.678111 32 H 8.031491 6.921862 6.834320 4.789873 3.126075 33 H 6.815819 3.428444 5.047750 4.298632 2.133718 34 H 4.126725 4.773929 5.744287 0.976756 3.226564 35 H 2.845945 2.276815 6.219219 3.354606 4.119404 36 H 2.454162 7.241807 10.612195 6.053630 6.876734 37 H 4.424171 8.704521 11.368508 6.578879 7.285141 38 H 6.770027 10.780658 12.690468 7.983567 8.781602 39 H 7.115370 9.736169 9.779945 5.803418 7.450091 40 H 4.918857 7.365140 7.991756 3.636759 5.617832 41 H 6.570411 4.507546 2.585150 2.259023 3.775766 42 H 8.865250 4.503370 2.589682 5.989543 6.111279 43 H 7.355784 2.554364 4.505760 5.762298 5.433474 44 H 4.185666 2.295044 6.138842 3.358725 2.074191 45 H 3.534366 3.822508 6.767260 2.725052 2.042799 46 H 4.195643 4.643423 5.469953 2.619015 5.176613 47 H 3.435486 4.390286 6.570776 3.937690 5.960501 48 H 4.593110 3.474838 4.882222 3.363344 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436809 6.424552 0.000000 9 N 9.142673 11.224946 7.628818 0.000000 10 C 1.317460 1.358414 5.728648 9.908191 0.000000 11 C 2.200894 1.318890 5.661469 11.305679 2.087221 12 C 2.438190 3.602626 3.365123 10.020805 3.475684 13 C 3.302980 4.416527 2.969015 10.004183 4.296504 14 C 4.613320 5.899418 2.476919 10.046571 5.731518 15 C 5.742056 6.935331 3.180491 10.373918 6.785916 16 C 4.721756 6.437776 1.300355 8.885933 5.991422 17 C 6.056133 8.061207 2.302755 7.749728 7.368561 18 C 5.252279 7.373511 1.381613 6.857546 6.554339 19 C 8.216987 10.357852 6.488716 1.157267 9.068099 20 C 5.625555 7.859895 2.467326 5.383989 6.844061 21 C 6.528505 8.775559 3.729653 4.825812 7.701872 22 C 7.243651 9.488796 4.874545 3.504941 8.308157 23 C 7.164693 9.371561 5.086823 2.591442 8.136695 24 C 6.349241 8.516816 4.253989 3.506254 7.324922 25 C 5.527223 7.722110 2.875680 4.827685 6.637632 26 C 4.031304 4.377952 4.429002 11.343440 4.664795 27 C 4.406030 4.487631 5.191671 11.523263 4.790817 28 C 5.488851 5.064309 6.537643 12.839370 5.638469 29 C 6.178734 5.521611 7.207366 13.921170 6.310850 30 C 5.918383 5.428855 6.683417 13.782410 6.215425 31 C 4.911752 4.875572 5.357617 12.558053 5.440454 32 H 2.098082 2.150770 6.349072 9.607332 1.080977 33 H 3.229779 2.145388 6.157773 12.253249 3.146329 34 H 3.235876 5.018501 1.929503 8.155139 4.373618 35 H 5.091606 6.135384 3.316866 10.938078 6.148664 36 H 6.929996 8.955695 3.345055 7.701093 8.226988 37 H 6.898123 9.097898 4.065634 5.629531 8.095701 38 H 8.071116 10.295282 5.830998 3.486233 9.102935 39 H 6.606399 8.662477 4.894169 3.488738 7.462012 40 H 5.122203 7.213071 2.531134 5.640912 6.210923 41 H 4.199271 4.553907 4.943585 10.726042 4.595092 42 H 7.124688 6.246290 8.280079 14.923855 7.134928 43 H 6.711382 6.097361 7.438468 14.687991 6.981567 44 H 3.264294 3.957651 4.076506 10.949309 4.120785 45 H 2.522152 4.181758 2.755620 9.193582 3.747493 46 H 5.637457 6.960729 3.005693 9.656633 6.664927 47 H 6.639162 7.924167 3.473316 10.550703 7.744963 48 H 6.092310 6.951997 4.187296 11.338687 6.995589 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387879 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895759 3.918994 2.562195 1.535135 0.000000 16 C 5.460971 2.976561 2.526619 1.506870 2.481707 17 C 7.237184 4.808374 4.825888 3.916766 4.665654 18 C 6.682257 4.390946 4.276527 3.673137 4.351138 19 C 10.351911 8.950591 8.926295 8.920867 9.277186 20 C 7.385800 5.362749 5.287019 4.937540 5.489086 21 C 8.364024 6.396551 6.524332 6.143592 6.775149 22 C 9.235691 7.470970 7.588848 7.340812 7.892294 23 C 9.235481 7.660060 7.623382 7.539377 7.942149 24 C 8.358866 6.822824 6.598859 6.600134 6.884983 25 C 7.391404 5.631115 5.347243 5.240381 5.574355 26 C 3.312000 2.515357 1.525467 2.537235 2.998608 27 C 3.731050 3.582972 2.536059 3.621107 3.663294 28 C 4.390888 4.718161 3.805955 4.763974 4.653394 29 C 4.696751 5.075496 4.348072 5.118545 5.093792 30 C 4.365326 4.385766 3.844213 4.417135 4.636445 31 C 3.675487 3.103685 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222128 6.634953 7.636028 33 H 1.080389 2.862036 3.592707 4.875952 5.919942 34 H 4.384471 2.659767 1.930753 2.487761 3.083554 35 H 4.915120 2.739742 2.163999 1.091829 2.153636 36 H 8.160505 5.769474 5.885367 4.952579 5.662267 37 H 8.606005 6.548415 6.812627 6.305929 7.047805 38 H 10.068606 8.329364 8.548147 8.270004 8.869713 39 H 8.607377 7.279329 6.940855 7.076523 7.227965 40 H 6.849060 5.148762 4.635108 4.618613 4.803489 41 H 4.020821 3.828564 2.732591 3.865130 3.816863 42 H 5.526925 6.122382 5.430866 6.168567 6.056899 43 H 5.009392 5.062146 4.689651 5.088550 5.347404 44 H 2.724520 1.089771 2.184637 2.815754 4.227362 45 H 3.298827 1.089333 2.176865 2.736185 4.181811 46 H 6.072202 4.220915 2.782429 2.168840 1.091215 47 H 6.848093 4.711702 3.512103 2.171720 1.091911 48 H 5.883366 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598217 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027459 2.501069 3.716757 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434175 2.792548 24 C 5.541839 4.933552 3.763099 2.452553 2.418762 25 C 4.160342 3.753874 2.487029 3.717967 1.398167 26 C 3.869715 6.254578 5.763594 10.293900 6.770145 27 C 4.878026 7.244881 6.564950 10.538140 7.382443 28 C 6.127616 8.532009 7.913570 11.874384 8.759860 29 C 6.575957 8.988995 8.555621 12.916948 9.552388 30 C 5.869606 8.217458 7.963348 12.727856 9.094800 31 C 4.530671 6.859867 6.611977 11.483295 7.765742 32 H 6.776103 7.968605 7.066425 8.861387 7.144858 33 H 5.741011 7.650175 7.229979 11.269640 8.082849 34 H 2.448337 4.198275 3.183710 7.098947 3.787539 35 H 2.120210 4.266230 4.331741 9.798993 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820735 2.742281 2.723915 4.581858 2.158092 38 H 6.859419 5.066810 4.644552 2.672308 3.401577 39 H 6.183861 5.870726 4.631891 2.673248 3.401376 40 H 3.783051 4.021844 2.686339 4.590883 2.147741 41 H 4.900822 7.148290 6.294732 9.783831 6.925965 42 H 7.639237 10.054334 9.631251 13.935243 10.622326 43 H 6.509880 8.772615 8.658956 13.615404 9.865338 44 H 3.390306 5.162775 5.012902 9.863209 6.125597 45 H 2.567134 3.953418 3.546067 8.109785 4.479575 46 H 2.769494 4.793358 4.199240 8.596871 5.102581 47 H 2.685396 4.465267 4.391484 9.444829 5.586443 48 H 3.436861 5.699095 5.407457 10.257641 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034612 9.074355 9.030406 7.929618 6.722182 27 C 8.706921 9.614758 9.372735 8.158670 7.075342 28 C 10.087043 10.996350 10.732079 9.497198 8.436740 29 C 10.841953 11.850226 11.712325 10.532915 9.391948 30 C 10.318003 11.425048 11.449082 10.364573 9.136109 31 C 8.964113 10.093787 10.177020 9.143577 7.884611 32 H 7.911675 8.349625 8.073663 7.316516 6.821258 33 H 9.087930 10.044838 10.102593 9.209361 8.161396 34 H 5.111340 6.001105 5.843994 4.730829 3.544383 35 H 6.797346 8.065862 8.394496 7.543128 6.170680 36 H 2.929066 4.246122 5.260299 5.270809 4.274889 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269367 9.062960 8.689308 7.422384 6.439946 42 H 11.918766 12.916355 12.750172 11.550390 10.430803 43 H 11.041112 12.200251 12.307979 11.270252 10.009317 44 H 7.080214 8.232711 8.543678 7.774553 6.545537 45 H 5.411016 6.505204 6.800833 6.088218 4.905746 46 H 6.455760 7.444909 7.324900 6.171385 4.940103 47 H 6.781055 7.939146 8.094393 7.132337 5.818835 48 H 7.837398 8.942191 8.944731 7.837493 6.554497 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634995 5.624301 6.446020 7.207831 7.217142 33 H 3.157143 3.669719 4.074489 4.071764 3.605427 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761570 4.036352 4.988118 5.044745 4.092802 36 H 7.308941 8.320419 9.602256 10.029065 9.213596 37 H 8.333514 9.146160 10.511880 11.152754 10.504695 38 H 10.049775 10.635847 12.019138 12.842940 12.371297 39 H 8.154117 8.199399 9.485670 10.614092 10.587025 40 H 5.908084 6.144746 7.484245 8.489271 8.325872 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983703 4.915476 4.970134 4.035680 45 H 3.460783 4.488898 5.708140 6.128152 5.421873 46 H 3.319671 3.649493 4.729393 5.435578 5.219405 47 H 4.008630 4.724911 5.635374 5.959178 5.407616 48 H 2.672429 3.194759 3.928531 4.238824 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478631 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004055 4.964420 0.000000 35 H 2.826505 7.126600 4.787633 3.488939 0.000000 36 H 7.858773 8.777914 8.578503 5.238601 5.210597 37 H 9.129106 8.372622 9.263824 5.639272 6.806683 38 H 11.024711 9.101931 10.881027 7.023368 8.932362 39 H 9.441587 7.363962 9.483507 5.015655 8.082007 40 H 7.132750 6.461797 7.580588 2.761129 5.632128 41 H 3.363317 5.285647 4.228059 3.181218 4.520387 42 H 3.383823 7.987970 4.836154 6.933093 6.051102 43 H 2.132349 8.003792 4.109338 6.554703 4.561180 44 H 2.796550 5.157872 2.684938 3.642907 2.565389 45 H 4.097463 4.597675 3.787436 2.557338 3.027418 46 H 4.243298 7.408113 6.250048 2.659236 3.059987 47 H 4.430734 8.591758 6.841204 3.889460 2.515438 48 H 3.071873 7.889217 5.747744 3.759639 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316759 0.000000 38 H 4.708822 2.456550 0.000000 39 H 6.282362 4.951177 4.297158 0.000000 40 H 4.743931 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819905 10.106377 7.360443 5.463411 42 H 11.090378 12.235045 13.914229 11.590666 9.507926 43 H 9.719736 11.143877 13.114573 11.545649 9.241590 44 H 6.058462 7.090679 9.037120 8.289113 6.108380 45 H 4.861912 5.513466 7.321462 6.658267 4.598167 46 H 5.801119 6.886455 8.469193 6.398351 4.060857 47 H 5.352414 6.962321 8.867701 7.551777 5.161308 48 H 6.692317 8.111155 9.929700 8.105141 5.719197 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474232 5.969114 4.509655 0.000000 45 H 4.571748 7.185849 6.067299 1.770541 0.000000 46 H 3.490882 6.389657 6.052986 4.763499 4.409061 47 H 4.893814 6.872693 5.986169 4.913117 4.827655 48 H 3.557312 5.134211 4.548550 4.419581 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724439 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752691285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-66937.chk" B after Tr= 0.000002 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000007 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000076 0.000000369 0.000000016 2 9 0.000000280 0.000000818 0.000000457 3 9 -0.000000026 0.000000597 0.000000077 4 8 -0.000000055 -0.000000009 -0.000000046 5 7 0.000000382 -0.000000179 0.000000390 6 7 0.000000439 -0.000000340 0.000000382 7 7 0.000000697 -0.000000230 0.000000706 8 7 -0.000000213 -0.000000104 -0.000000197 9 7 -0.000000560 -0.000001643 -0.000000909 10 6 0.000000540 -0.000000474 0.000000336 11 6 0.000000586 0.000000056 0.000000602 12 6 0.000000307 0.000000079 0.000000330 13 6 0.000000049 0.000000315 0.000000128 14 6 -0.000000084 0.000000411 0.000000011 15 6 -0.000000317 0.000000621 -0.000000181 16 6 -0.000000025 0.000000209 -0.000000009 17 6 -0.000000090 0.000000076 -0.000000104 18 6 -0.000000152 -0.000000191 -0.000000240 19 6 -0.000000197 -0.000001529 -0.000000495 20 6 -0.000000225 -0.000000490 -0.000000340 21 6 -0.000000208 -0.000000679 -0.000000393 22 6 -0.000000341 -0.000000897 -0.000000437 23 6 -0.000000444 -0.000001073 -0.000000640 24 6 -0.000000431 -0.000000957 -0.000000733 25 6 -0.000000370 -0.000000586 -0.000000465 26 6 0.000000112 0.000000491 0.000000220 27 6 0.000000039 0.000000456 0.000000083 28 6 0.000000011 0.000000653 0.000000198 29 6 0.000000158 0.000000904 0.000000328 30 6 0.000000238 0.000000946 0.000000409 31 6 0.000000191 0.000000761 0.000000380 32 1 0.000000543 -0.000000707 0.000000427 33 1 0.000000584 0.000000248 0.000000631 34 1 -0.000000084 -0.000000059 -0.000000091 35 1 0.000000038 0.000000672 0.000000164 36 1 -0.000000132 -0.000000046 -0.000000134 37 1 -0.000000089 -0.000000565 -0.000000236 38 1 -0.000000206 -0.000001099 -0.000000443 39 1 -0.000000486 -0.000001065 -0.000000692 40 1 -0.000000388 -0.000000516 -0.000000462 41 1 -0.000000066 0.000000259 -0.000000026 42 1 0.000000164 0.000001055 0.000000390 43 1 0.000000311 0.000001150 0.000000559 44 1 0.000000389 0.000000304 0.000000440 45 1 0.000000289 0.000000019 0.000000296 46 1 -0.000000402 0.000000447 -0.000000310 47 1 -0.000000395 0.000000733 -0.000000247 48 1 -0.000000286 0.000000789 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001643 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000090 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= -7.28D-11 DEPred=-3.73D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.03547214D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 -0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 0.00000 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0.00000 0.00000 0.01442 D103 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-5.965917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976996 7.926803 6.671611 2 9 0 -1.995475 10.816276 2.821805 3 9 0 2.361806 9.384851 -0.060034 4 8 0 1.085304 8.420451 4.463562 5 7 0 1.126563 11.194130 5.091342 6 7 0 2.136228 10.915715 5.946909 7 7 0 2.712273 12.610471 4.572617 8 7 0 -0.491010 7.381816 6.489710 9 7 0 3.766921 4.254357 11.993152 10 6 0 3.059162 11.788238 5.596770 11 6 0 1.491593 12.203765 4.282785 12 6 0 -0.102526 10.427941 5.113345 13 6 0 -0.055453 9.191604 4.176693 14 6 0 -1.349959 8.337162 4.372014 15 6 0 -1.364777 7.114916 3.443288 16 6 0 -1.476345 7.878744 5.801887 17 6 0 -2.193018 7.230555 8.033398 18 6 0 -0.873607 7.014406 7.765439 19 6 0 2.984395 4.723112 11.280980 20 6 0 0.121741 6.432063 8.682927 21 6 0 -0.114290 6.373298 10.060599 22 6 0 0.817897 5.811707 10.914941 23 6 0 2.013763 5.303397 10.398936 24 6 0 2.264791 5.364251 9.025736 25 6 0 1.323483 5.925014 8.179354 26 6 0 0.066503 9.650688 2.727067 27 6 0 1.175805 9.299315 1.962196 28 6 0 1.278338 9.739987 0.654540 29 6 0 0.313172 10.529149 0.055915 30 6 0 -0.798741 10.887109 0.807605 31 6 0 -0.898471 10.445625 2.113507 32 1 0 4.014082 11.838707 6.100846 33 1 0 0.844425 12.606700 3.517240 34 1 0 0.922085 7.982247 5.321111 35 1 0 -2.207819 8.970830 4.138281 36 1 0 -2.743206 7.005259 8.934135 37 1 0 -1.027494 6.784422 10.475261 38 1 0 0.628453 5.772153 11.981182 39 1 0 3.192558 4.970437 8.627350 40 1 0 1.512901 5.967178 7.114060 41 1 0 1.952806 8.684039 2.394468 42 1 0 0.432525 10.852789 -0.970796 43 1 0 -1.588973 11.502853 0.395256 44 1 0 -0.928866 11.082236 4.836463 45 1 0 -0.243756 10.104475 6.143913 46 1 0 -0.480464 6.499496 3.616484 47 1 0 -2.253805 6.508262 3.627329 48 1 0 -1.373882 7.424009 2.396783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912580 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649887 4.233975 4.798171 0.000000 5 N 5.478309 3.878233 5.597856 2.844135 0.000000 6 N 5.966896 5.181421 6.203047 3.087248 1.352380 7 N 7.662265 5.333608 5.655874 4.496131 2.188510 8 N 2.551514 5.245232 7.419560 2.769261 4.371009 9 N 9.342702 12.664027 13.174810 9.013442 10.137402 10 C 7.245769 5.847606 6.185629 4.064759 2.084073 11 C 6.630776 4.027311 5.250106 3.809360 1.344015 12 C 4.116608 2.997535 5.824502 2.421399 1.448513 13 C 4.044718 2.870360 4.881634 1.406520 2.498770 14 C 2.846715 2.994302 5.875194 2.438406 3.848747 15 C 3.698713 3.805796 5.595828 2.957749 5.055971 16 C 1.735131 4.216571 7.166721 2.940511 4.274551 17 C 1.718676 6.329070 9.533681 4.990689 5.948549 18 C 2.540309 6.336585 8.793460 4.088604 5.349912 19 C 8.188291 11.553501 12.277542 7.984613 9.145339 20 C 3.985198 7.619493 9.496116 4.762896 6.048672 21 C 4.700394 8.699371 10.845631 6.079201 7.033751 22 C 6.072948 9.922682 11.644789 6.964003 7.935998 23 C 6.758911 10.192091 11.232518 6.768066 7.978622 24 C 6.291654 9.293180 9.936088 5.616491 7.124781 25 C 4.977406 7.977672 8.996449 4.482303 6.110497 26 C 5.272010 2.370511 3.620362 2.359419 3.015914 27 C 6.427140 3.618994 2.345918 2.652814 3.658456 28 C 7.589509 4.071031 1.345600 4.035727 4.671486 29 C 7.833571 3.614200 2.349418 4.946731 5.143863 30 C 6.920604 2.343969 3.605361 4.795836 4.706533 31 C 5.607231 1.357382 4.059424 3.682316 3.678114 32 H 8.031434 6.921868 6.834315 4.789876 3.126075 33 H 6.815772 3.428451 5.047737 4.298631 2.133718 34 H 4.126712 4.773930 5.744286 0.976756 3.226576 35 H 2.845942 2.276811 6.219223 3.354606 4.119404 36 H 2.454163 7.241790 10.612195 6.053617 6.876686 37 H 4.424177 8.704494 11.368467 6.578832 7.285058 38 H 6.770031 10.780647 12.690429 7.983533 8.781563 39 H 7.115364 9.736215 9.779972 5.803469 7.450238 40 H 4.918848 7.365182 7.991794 3.636830 5.617978 41 H 6.570411 4.507546 2.585150 2.259024 3.775760 42 H 8.865247 4.503370 2.589682 5.989544 6.111277 43 H 7.355771 2.554363 4.505760 5.762298 5.433477 44 H 4.185613 2.295046 6.138837 3.358725 2.074192 45 H 3.534306 3.822510 6.767257 2.725053 2.042799 46 H 4.195674 4.643422 5.469969 2.619015 5.176614 47 H 3.435537 4.390283 6.570790 3.937690 5.960501 48 H 4.593139 3.474837 4.882235 3.363342 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436830 6.424571 0.000000 9 N 9.142752 11.225029 7.628817 0.000000 10 C 1.317460 1.358414 5.728667 9.908279 0.000000 11 C 2.200894 1.318890 5.661487 11.305750 2.087221 12 C 2.438190 3.602627 3.365142 10.020853 3.475684 13 C 3.302981 4.416528 2.969022 10.004198 4.296505 14 C 4.613320 5.899419 2.476916 10.046566 5.731518 15 C 5.742058 6.935333 3.180471 10.373876 6.785917 16 C 4.721748 6.437769 1.300355 8.885932 5.991414 17 C 6.056089 8.061165 2.302756 7.749727 7.368516 18 C 5.252272 7.373506 1.381613 6.857545 6.554332 19 C 8.217058 10.357925 6.488714 1.157267 9.068177 20 C 5.625574 7.859913 2.467325 5.383989 6.844079 21 C 6.528463 8.775519 3.729648 4.825813 7.701827 22 C 7.243635 9.488779 4.874541 3.504942 8.308137 23 C 7.164751 9.371619 5.086822 2.591442 8.136757 24 C 6.349366 8.516937 4.253990 3.506254 7.325055 25 C 5.527338 7.722216 2.875683 4.827685 6.637750 26 C 4.031307 4.377953 4.429005 11.343448 4.664797 27 C 4.406029 4.487626 5.191672 11.523261 4.790814 28 C 5.488850 5.064304 6.537643 12.839365 5.638467 29 C 6.178735 5.521611 7.207367 13.921172 6.310851 30 C 5.918386 5.428859 6.683419 13.782421 6.215428 31 C 4.911756 4.875577 5.357621 12.558067 5.440458 32 H 2.098082 2.150770 6.349091 9.607431 1.080977 33 H 3.229779 2.145388 6.157790 12.253314 3.146329 34 H 3.235892 5.018513 1.929503 8.155145 4.373632 35 H 5.091606 6.135384 3.316869 10.938082 6.148664 36 H 6.929939 8.955640 3.345055 7.701090 8.226929 37 H 6.898021 9.097797 4.065625 5.629533 8.095592 38 H 8.071064 10.295229 5.830992 3.486234 9.102876 39 H 6.606583 8.662659 4.894173 3.488737 7.462213 40 H 5.122383 7.213236 2.531141 5.640913 6.211106 41 H 4.199269 4.553899 4.943585 10.726035 4.595086 42 H 7.124689 6.246288 8.280080 14.923855 7.134928 43 H 6.711386 6.097367 7.438470 14.688005 6.981573 44 H 3.264294 3.957652 4.076524 10.949362 4.120785 45 H 2.522150 4.181757 2.755646 9.193640 3.747491 46 H 5.637459 6.960731 3.005666 9.656578 6.664929 47 H 6.639162 7.924169 3.473293 10.550650 7.744964 48 H 6.092312 6.952000 4.187278 11.338644 6.995591 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387879 1.551793 0.000000 14 C 4.799271 2.544998 1.563319 0.000000 15 C 5.895761 3.918992 2.562195 1.535134 0.000000 16 C 5.460965 2.976554 2.526616 1.506870 2.481708 17 C 7.237146 4.808341 4.825875 3.916767 4.665669 18 C 6.682253 4.390944 4.276524 3.673135 4.351131 19 C 10.351974 8.950636 8.926309 8.920862 9.277147 20 C 7.385817 5.362765 5.287022 4.937536 5.489066 21 C 8.363991 6.396530 6.524313 6.143585 6.775140 22 C 9.235680 7.470965 7.588836 7.340804 7.892276 23 C 9.235532 7.660098 7.623392 7.539372 7.942114 24 C 8.358969 6.822899 6.598892 6.600132 6.884934 25 C 7.391497 5.631187 5.347276 5.240380 5.574310 26 C 3.312000 2.515356 1.525467 2.537236 2.998612 27 C 3.731043 3.582969 2.536059 3.621111 3.663303 28 C 4.390881 4.718157 3.805954 4.763977 4.653404 29 C 4.696748 5.075495 4.348072 5.118547 5.093800 30 C 4.365328 4.385766 3.844212 4.417135 4.636449 31 C 3.675490 3.103686 2.557339 3.122549 3.616542 32 H 3.130745 4.462273 5.222129 6.634954 7.636029 33 H 1.080389 2.862037 3.592706 4.875952 5.919943 34 H 4.384481 2.659777 1.930755 2.487757 3.083541 35 H 4.915120 2.739741 2.164000 1.091829 2.153636 36 H 8.160457 5.769435 5.885352 4.952580 5.662287 37 H 8.605920 6.548354 6.812587 6.305918 7.047811 38 H 10.068564 8.329338 8.548123 8.269995 8.869702 39 H 8.607530 7.279434 6.940906 7.076523 7.227904 40 H 6.849204 5.148871 4.635168 4.618615 4.803427 41 H 4.020812 3.828560 2.732591 3.865135 3.816874 42 H 5.526922 6.122380 5.430866 6.168570 6.056907 43 H 5.009396 5.062146 4.689651 5.088549 5.347406 44 H 2.724520 1.089772 2.184636 2.815752 4.227361 45 H 3.298826 1.089333 2.176866 2.736184 4.181809 46 H 6.072204 4.220913 2.782430 2.168840 1.091215 47 H 6.848093 4.711701 3.512104 2.171720 1.091911 48 H 5.883368 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738002 6.606032 5.700284 0.000000 20 C 3.598215 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027465 2.501068 3.716758 1.398980 22 C 5.973233 4.402502 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792547 24 C 5.541839 4.933547 3.763098 2.452553 2.418761 25 C 4.160342 3.753868 2.487028 3.717968 1.398167 26 C 3.869714 6.254569 5.763591 10.293908 6.770145 27 C 4.878027 7.244877 6.564947 10.538139 7.382439 28 C 6.127617 8.532006 7.913567 11.874380 8.759856 29 C 6.575957 8.988991 8.555619 12.916950 9.552387 30 C 5.869604 8.217450 7.963346 12.727865 9.094801 31 C 4.530669 6.859857 6.611975 11.483308 7.765744 32 H 6.776096 7.968558 7.066417 8.861475 7.144877 33 H 5.741006 7.650142 7.229977 11.269697 8.082866 34 H 2.448331 4.198263 3.183703 7.098952 3.787536 35 H 2.120210 4.266230 4.331742 9.798997 5.703156 36 H 3.489827 1.079255 2.204843 6.597066 2.932503 37 H 4.820729 2.742293 2.723915 4.581860 2.158092 38 H 6.859416 5.066816 4.644552 2.672308 3.401577 39 H 6.183862 5.870719 4.631889 2.673248 3.401376 40 H 3.783052 4.021833 2.686336 4.590884 2.147740 41 H 4.900825 7.148287 6.294729 9.783824 6.925959 42 H 7.639238 10.054331 9.631249 13.935243 10.622324 43 H 6.509878 8.772606 8.658955 13.615417 9.865340 44 H 3.390300 5.162744 5.012902 9.863258 6.125615 45 H 2.567126 3.953378 3.546066 8.109839 4.479597 46 H 2.769494 4.793373 4.199229 8.596819 5.102552 47 H 2.685399 4.465294 4.391478 9.444780 5.586420 48 H 3.436862 5.699109 5.407450 10.257601 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034592 9.074341 9.030412 7.929643 6.722208 27 C 8.706897 9.614736 9.372732 8.158689 7.075363 28 C 10.087019 10.996328 10.732075 9.497214 8.436758 29 C 10.841934 11.850209 11.712326 10.532933 9.391967 30 C 10.317987 11.425037 11.449089 10.364596 9.136131 31 C 8.964098 10.093778 10.177030 9.143603 7.884637 32 H 7.911624 8.349601 8.073731 7.316664 6.821384 33 H 9.087902 10.044830 10.102639 9.209453 8.161478 34 H 5.111315 6.001086 5.843997 4.730857 3.544415 35 H 6.797344 8.065862 8.394499 7.543134 6.170685 36 H 2.929077 4.246129 5.260297 5.270800 4.274878 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388492 2.140879 1.082824 41 H 8.269340 9.062934 8.689302 7.422401 6.439967 42 H 11.918746 12.916337 12.750171 11.550406 10.430820 43 H 11.041100 12.200243 12.307988 11.270275 10.009339 44 H 7.080199 8.232712 8.543719 7.774625 6.545604 45 H 5.410996 6.505204 6.800879 6.088303 4.905829 46 H 6.455744 7.444882 7.324853 6.171322 4.940044 47 H 6.781055 7.939133 8.094349 7.132269 5.818771 48 H 7.837388 8.942172 8.944696 7.837446 6.554456 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634997 5.624300 6.446019 7.207833 7.217146 33 H 3.157141 3.669710 4.074479 4.071759 3.605428 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044747 4.092802 36 H 7.308930 8.320413 9.602252 10.029060 9.213587 37 H 8.333476 9.146119 10.511841 11.152719 10.504663 38 H 10.049750 10.635814 12.019105 12.842913 12.371276 39 H 8.154160 8.199436 9.485703 10.614125 10.587062 40 H 5.908133 6.144793 7.484285 8.489308 8.325911 41 H 2.145501 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970131 4.035679 45 H 3.460783 4.488896 5.708138 6.128151 5.421873 46 H 3.319676 3.649504 4.729406 5.435588 5.219411 47 H 4.008633 4.724920 5.635384 5.959186 5.407619 48 H 2.672432 3.194768 3.928541 4.238834 3.853483 31 32 33 34 35 31 C 0.000000 32 H 6.478636 0.000000 33 H 3.111012 4.160716 0.000000 34 H 4.435242 5.004070 4.964428 0.000000 35 H 2.826503 7.126600 4.787633 3.488937 0.000000 36 H 7.858761 8.777852 8.578460 5.238588 5.210597 37 H 9.129073 8.372503 9.263749 5.639229 6.806678 38 H 11.024692 9.101864 10.880992 7.023338 8.932361 39 H 9.441629 7.364188 9.483642 5.015702 8.082014 40 H 7.132793 6.461994 7.580714 2.761202 5.632135 41 H 3.363317 5.285643 4.228048 3.181216 4.520391 42 H 3.383823 7.987972 4.836148 6.933093 6.051103 43 H 2.132349 8.003798 4.109342 6.554703 4.561178 44 H 2.796549 5.157872 2.684939 3.642915 2.565388 45 H 4.097463 4.597673 3.787436 2.557350 3.027417 46 H 4.243301 7.408115 6.250050 2.659220 3.059987 47 H 4.430735 8.591759 6.841205 3.889448 2.515437 48 H 3.071876 7.889220 5.747747 3.759626 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316787 0.000000 38 H 4.708835 2.456552 0.000000 39 H 6.282349 4.951177 4.297158 0.000000 40 H 4.743915 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819861 10.106339 7.360479 5.463461 42 H 11.090375 12.235011 13.914201 11.590697 9.507960 43 H 9.719725 11.143848 13.114556 11.545686 9.241626 44 H 6.058422 7.090626 9.037103 8.289212 6.108477 45 H 4.861865 5.513400 7.321439 6.658383 4.598289 46 H 5.801139 6.886454 8.469173 6.398272 4.060777 47 H 5.352449 6.962347 8.867701 7.551688 5.161215 48 H 6.692337 8.111157 9.929687 8.105082 5.719142 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969111 4.509654 0.000000 45 H 4.571746 7.185848 6.067300 1.770541 0.000000 46 H 3.490896 6.389667 6.052990 4.763499 4.409059 47 H 4.893825 6.872702 5.986170 4.913115 4.827653 48 H 3.557321 5.134221 4.548554 4.419581 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772171 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724435 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750420056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000002 0.000025 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3476. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3094 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3476. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2546 548. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000080 0.000000299 -0.000000004 2 9 0.000000245 0.000000834 0.000000481 3 9 -0.000000123 0.000000586 0.000000133 4 8 -0.000000066 0.000000156 -0.000000089 5 7 0.000000566 -0.000000090 0.000000559 6 7 0.000000409 -0.000000670 0.000000099 7 7 0.000000663 -0.000000505 0.000000425 8 7 -0.000000070 -0.000000037 -0.000000134 9 7 -0.000000396 -0.000001686 -0.000000725 10 6 0.000000454 -0.000000083 0.000000682 11 6 0.000000524 0.000000179 0.000000479 12 6 0.000000330 0.000000442 0.000000420 13 6 0.000000129 -0.000000064 0.000000187 14 6 -0.000000101 0.000000602 -0.000000045 15 6 -0.000000352 0.000000544 -0.000000218 16 6 -0.000000219 0.000000309 -0.000000057 17 6 -0.000000087 -0.000000060 -0.000000100 18 6 -0.000000210 -0.000000182 -0.000000187 19 6 -0.000000604 -0.000001329 -0.000000903 20 6 -0.000000273 -0.000000496 -0.000000351 21 6 -0.000000230 -0.000000741 -0.000000260 22 6 -0.000000374 -0.000000960 -0.000000412 23 6 -0.000000235 -0.000001151 -0.000000593 24 6 -0.000000325 -0.000000933 -0.000000563 25 6 -0.000000318 -0.000000570 -0.000000493 26 6 0.000000140 0.000000532 0.000000160 27 6 -0.000000073 0.000000442 0.000000161 28 6 0.000000193 0.000000638 -0.000000027 29 6 0.000000098 0.000000880 0.000000428 30 6 0.000000182 0.000000988 0.000000478 31 6 0.000000256 0.000000781 0.000000222 32 1 0.000000581 -0.000000769 0.000000443 33 1 0.000000640 0.000000197 0.000000705 34 1 -0.000000110 -0.000000075 -0.000000122 35 1 0.000000070 0.000000604 0.000000190 36 1 -0.000000149 -0.000000054 -0.000000171 37 1 -0.000000094 -0.000000645 -0.000000254 38 1 -0.000000247 -0.000001148 -0.000000467 39 1 -0.000000469 -0.000000963 -0.000000692 40 1 -0.000000350 -0.000000466 -0.000000444 41 1 -0.000000077 0.000000204 -0.000000009 42 1 0.000000185 0.000001050 0.000000363 43 1 0.000000346 0.000001164 0.000000570 44 1 0.000000415 0.000000276 0.000000526 45 1 0.000000245 -0.000000048 0.000000272 46 1 -0.000000375 0.000000439 -0.000000297 47 1 -0.000000368 0.000000767 -0.000000246 48 1 -0.000000297 0.000000813 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001686 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000068 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.32D-11 DEPred=-5.97D-11 R=-2.21D-01 Trust test=-2.21D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.01112092D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979435D-03 Quartic linear search produced a step of -0.63085. Iteration 1 RMS(Cart)= 0.00003802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R20 2.05854 0.00000 -0.00000 0.00000 -0.00000 2.05854 R21 2.95424 0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 0.00000 2.78478 R32 2.71020 -0.00000 -0.00000 0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 -0.00000 0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 -0.00000 0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 -0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 -0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 0.00000 -0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 -0.00000 0.00000 0.00000 1.96765 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 -0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 -0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 -0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 -0.00000 -0.00000 -0.00000 1.86918 A24 1.91231 0.00000 0.00000 -0.00000 -0.00000 1.91231 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 -0.00000 0.00000 0.00000 1.92774 A27 1.94719 -0.00000 -0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 -0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 -0.00000 0.00000 -0.00000 1.90821 A31 1.90179 0.00000 -0.00000 0.00000 -0.00000 1.90179 A32 1.88999 -0.00000 -0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 -0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 -0.00000 0.00000 0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 -0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 -0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 -0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10984 A44 2.24488 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 -0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 -0.00000 0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 -0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 -0.00000 0.00000 2.09779 A53 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 0.00000 -0.00000 0.00000 0.00000 2.09971 A56 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 -0.00000 -0.00000 0.00000 -0.00000 2.09324 A58 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 0.00000 -0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 0.00000 -0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 -0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 -0.00000 -0.00000 0.00000 -0.00000 2.09030 A71 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 -0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 -0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 -0.00000 -0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 -0.00000 -0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 -0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 -0.00000 -0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 -0.00000 0.00000 -0.00000 0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 -0.00000 0.00000 -0.00000 3.14103 A85 3.14236 -0.00000 -0.00000 0.00000 -0.00000 3.14236 D1 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D2 3.11359 -0.00000 -0.00001 0.00000 -0.00000 3.11359 D3 0.00692 0.00000 0.00000 -0.00000 -0.00000 0.00691 D4 -3.11407 -0.00000 -0.00000 -0.00000 -0.00000 -3.11407 D5 1.25994 0.00000 -0.00001 -0.00000 -0.00001 1.25993 D6 -0.84857 -0.00000 -0.00001 -0.00000 -0.00001 -0.84858 D7 -2.94677 0.00000 -0.00001 -0.00000 -0.00001 -2.94678 D8 0.00128 0.00000 0.00000 -0.00000 0.00000 0.00128 D9 3.11698 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.688653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977011 7.926761 6.671596 2 9 0 -1.995465 10.816296 2.821820 3 9 0 2.361787 9.384837 -0.060046 4 8 0 1.085297 8.420430 4.463551 5 7 0 1.126585 11.194109 5.091341 6 7 0 2.136257 10.915679 5.946895 7 7 0 2.712299 12.610446 4.572615 8 7 0 -0.491014 7.381822 6.489712 9 7 0 3.766935 4.254418 11.993173 10 6 0 3.059193 11.788201 5.596757 11 6 0 1.491614 12.203750 4.282790 12 6 0 -0.102509 10.427930 5.113350 13 6 0 -0.055454 9.191596 4.176692 14 6 0 -1.349968 8.337168 4.372015 15 6 0 -1.364808 7.114930 3.443278 16 6 0 -1.476352 7.878739 5.801885 17 6 0 -2.193032 7.230516 8.033384 18 6 0 -0.873614 7.014395 7.765434 19 6 0 2.984406 4.723161 11.280996 20 6 0 0.121737 6.432065 8.682927 21 6 0 -0.114318 6.373256 10.060593 22 6 0 0.817873 5.811680 10.914940 23 6 0 2.013769 5.303430 10.398946 24 6 0 2.264822 5.364327 9.025753 25 6 0 1.323510 5.925074 8.179366 26 6 0 0.066500 9.650686 2.727067 27 6 0 1.175795 9.299304 1.962189 28 6 0 1.278327 9.739981 0.654535 29 6 0 0.313167 10.529158 0.055918 30 6 0 -0.798739 10.887126 0.807615 31 6 0 -0.898467 10.445637 2.113516 32 1 0 4.014118 11.838659 6.100824 33 1 0 0.844440 12.606696 3.517256 34 1 0 0.922081 7.982235 5.321105 35 1 0 -2.207821 8.970848 4.138293 36 1 0 -2.743223 7.005205 8.934115 37 1 0 -1.027547 6.784333 10.475248 38 1 0 0.628409 5.772092 11.981176 39 1 0 3.192612 4.970559 8.627376 40 1 0 1.512948 5.967270 7.114077 41 1 0 1.952791 8.684017 2.394455 42 1 0 0.432519 10.852801 -0.970791 43 1 0 -1.588966 11.502881 0.395273 44 1 0 -0.928846 11.082232 4.836477 45 1 0 -0.243735 10.104460 6.143917 46 1 0 -0.480499 6.499499 3.616460 47 1 0 -2.253840 6.508284 3.627323 48 1 0 -1.373920 7.424032 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912598 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649894 4.233975 4.798170 0.000000 5 N 5.478346 3.878230 5.597855 2.844138 0.000000 6 N 5.966937 5.181418 6.203038 3.087248 1.352380 7 N 7.662302 5.333600 5.655878 4.496139 2.188510 8 N 2.551514 5.245227 7.419560 2.769258 4.370995 9 N 9.342702 12.664011 13.174813 9.013436 10.137358 10 C 7.245810 5.847601 6.185625 4.064764 2.084073 11 C 6.630810 4.027304 5.250114 3.809368 1.344015 12 C 4.116642 2.997535 5.824502 2.421400 1.448513 13 C 4.044731 2.870360 4.881633 1.406520 2.498771 14 C 2.846713 2.994302 5.875193 2.438406 3.848747 15 C 3.698690 3.805791 5.595826 2.957753 5.055972 16 C 1.735132 4.216575 7.166720 2.940512 4.274557 17 C 1.718676 6.329079 9.533682 4.990695 5.948574 18 C 2.540310 6.336586 8.793461 4.088606 5.349914 19 C 8.188291 11.553487 12.277545 7.984608 9.145299 20 C 3.985199 7.619488 9.496118 4.762895 6.048658 21 C 4.700393 8.699376 10.845647 6.079217 7.033771 22 C 6.072947 9.922683 11.644803 6.964015 7.936003 23 C 6.758912 10.192080 11.232521 6.768062 7.978588 24 C 6.291656 9.293158 9.936078 5.616469 7.124713 25 C 4.977409 7.977652 8.996437 4.482279 6.110434 26 C 5.272019 2.370511 3.620362 2.359418 3.015912 27 C 6.427144 3.618994 2.345918 2.652814 3.658456 28 C 7.589513 4.071031 1.345600 4.035726 4.671484 29 C 7.833577 3.614200 2.349418 4.946730 5.143860 30 C 6.920614 2.343969 3.605362 4.795836 4.706529 31 C 5.607243 1.357382 4.059424 3.682316 3.678110 32 H 8.031476 6.921862 6.834307 4.789879 3.126075 33 H 6.815801 3.428443 5.047753 4.298641 2.133718 34 H 4.126721 4.773929 5.744287 0.976756 3.226569 35 H 2.845944 2.276812 6.219225 3.354606 4.119400 36 H 2.454162 7.241802 10.612196 6.053624 6.876717 37 H 4.424174 8.704512 11.368492 6.578861 7.285112 38 H 6.770029 10.780654 12.690451 7.983553 8.781587 39 H 7.115368 9.736183 9.779950 5.803432 7.450140 40 H 4.918854 7.365153 7.991766 3.636779 5.617880 41 H 6.570413 4.507546 2.585150 2.259023 3.775761 42 H 8.865252 4.503370 2.589682 5.989543 6.111274 43 H 7.355783 2.554364 4.505760 5.762297 5.433472 44 H 4.185648 2.295047 6.138840 3.358726 2.074191 45 H 3.534348 3.822511 6.767256 2.725053 2.042799 46 H 4.195653 4.643416 5.469960 2.619018 5.176616 47 H 3.435499 4.390280 6.570788 3.937692 5.960502 48 H 4.593117 3.474829 4.882237 3.363349 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424561 0.000000 9 N 9.142701 11.224978 7.628818 0.000000 10 C 1.317460 1.358414 5.728657 9.908225 0.000000 11 C 2.200894 1.318890 5.661476 11.305705 2.087221 12 C 2.438190 3.602626 3.365127 10.020819 3.475684 13 C 3.302980 4.416531 2.969016 10.004187 4.296506 14 C 4.613321 5.899420 2.476919 10.046570 5.731520 15 C 5.742060 6.935337 3.180489 10.373910 6.785921 16 C 4.721756 6.437775 1.300355 8.885933 5.991422 17 C 6.056121 8.061193 2.302756 7.749728 7.368548 18 C 5.252279 7.373510 1.381613 6.857546 6.554339 19 C 8.217012 10.357881 6.488715 1.157267 9.068129 20 C 5.625563 7.859902 2.467326 5.383989 6.844069 21 C 6.528492 8.775546 3.729652 4.825812 7.701859 22 C 7.243647 9.488791 4.874544 3.504942 8.308152 23 C 7.164713 9.371583 5.086823 2.591442 8.136719 24 C 6.349284 8.516860 4.253989 3.506254 7.324971 25 C 5.527262 7.722149 2.875681 4.827685 6.637674 26 C 4.031301 4.377953 4.429002 11.343440 4.664793 27 C 4.406022 4.487630 5.191671 11.523259 4.790811 28 C 5.488842 5.064305 6.537643 12.839364 5.638461 29 C 6.178726 5.521607 7.207366 13.921167 6.310843 30 C 5.918379 5.428852 6.683417 13.782412 6.215420 31 C 4.911750 4.875572 5.357618 12.558056 5.440452 32 H 2.098082 2.150770 6.349082 9.607371 1.080977 33 H 3.229779 2.145388 6.157778 12.253272 3.146329 34 H 3.235882 5.018511 1.929501 8.155139 4.373627 35 H 5.091603 6.135380 3.316866 10.938078 6.148661 36 H 6.929979 8.955675 3.345055 7.701092 8.226970 37 H 6.898091 9.097863 4.065631 5.629532 8.095666 38 H 8.071099 10.295264 5.830996 3.486234 9.102917 39 H 6.606461 8.662544 4.894170 3.488738 7.462084 40 H 5.122263 7.213131 2.531136 5.640912 6.210988 41 H 4.199263 4.553907 4.943584 10.726036 4.595087 42 H 7.124679 6.246283 8.280079 14.923851 7.134919 43 H 6.711378 6.097357 7.438468 14.687994 6.981563 44 H 3.264295 3.957650 4.076508 10.949324 4.120785 45 H 2.522153 4.181757 2.755626 9.193598 3.747493 46 H 5.637463 6.960737 3.005691 9.656625 6.664935 47 H 6.639164 7.924172 3.473312 10.550691 7.744967 48 H 6.092314 6.952003 4.187294 11.338681 6.995594 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387883 1.551793 0.000000 14 C 4.799271 2.544998 1.563318 0.000000 15 C 5.895763 3.918993 2.562196 1.535135 0.000000 16 C 5.460970 2.976558 2.526618 1.506870 2.481708 17 C 7.237170 4.808361 4.825883 3.916766 4.665661 18 C 6.682255 4.390942 4.276525 3.673137 4.351140 19 C 10.351934 8.950603 8.926298 8.920866 9.277179 20 C 7.385805 5.362751 5.287018 4.937539 5.489084 21 C 8.364012 6.396541 6.524324 6.143590 6.775151 22 C 9.235686 7.470965 7.588842 7.340810 7.892293 23 C 9.235499 7.660070 7.623383 7.539376 7.942144 24 C 8.358903 6.822846 6.598868 6.600134 6.884973 25 C 7.391436 5.631136 5.347252 5.240381 5.574346 26 C 3.312002 2.515356 1.525467 2.537236 2.998610 27 C 3.731050 3.582969 2.536059 3.621111 3.663302 28 C 4.390886 4.718158 3.805955 4.763977 4.653402 29 C 4.696748 5.075495 4.348072 5.118547 5.093796 30 C 4.365324 4.385766 3.844213 4.417135 4.636444 31 C 3.675487 3.103686 2.557340 3.122549 3.616538 32 H 3.130745 4.462273 5.222130 6.634955 7.636034 33 H 1.080389 2.862036 3.592711 4.875952 5.919945 34 H 4.384479 2.659769 1.930754 2.487761 3.083556 35 H 4.915115 2.739737 2.163999 1.091829 2.153636 36 H 8.160486 5.769459 5.885361 4.952579 5.662275 37 H 8.605974 6.548392 6.812612 6.305926 7.047811 38 H 10.068590 8.329352 8.548137 8.270001 8.869714 39 H 8.607432 7.279362 6.940870 7.076523 7.227952 40 H 6.849111 5.148795 4.635126 4.618615 4.803475 41 H 4.020822 3.828561 2.732591 3.865134 3.816874 42 H 5.526921 6.122380 5.430866 6.168569 6.056903 43 H 5.009389 5.062146 4.689651 5.088550 5.347401 44 H 2.724518 1.089772 2.184636 2.815750 4.227358 45 H 3.298826 1.089333 2.176866 2.736185 4.181811 46 H 6.072208 4.220915 2.782429 2.168840 1.091215 47 H 6.848095 4.711701 3.512104 2.171720 1.091911 48 H 5.883370 4.244957 2.833856 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771874 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160342 3.753871 2.487028 3.717968 1.398167 26 C 3.869715 6.254575 5.763592 10.293900 6.770143 27 C 4.878027 7.244880 6.564948 10.538136 7.382439 28 C 6.127617 8.532008 7.913569 11.874379 8.759857 29 C 6.575958 8.988995 8.555620 12.916946 9.552386 30 C 5.869606 8.217456 7.963347 12.727857 9.094799 31 C 4.530671 6.859864 6.611976 11.483298 7.765741 32 H 6.776104 7.968593 7.066426 8.861422 7.144868 33 H 5.741009 7.650160 7.229977 11.269660 8.082853 34 H 2.448335 4.198270 3.183706 7.098947 3.787535 35 H 2.120209 4.266229 4.331740 9.798994 5.703154 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820733 2.742285 2.723915 4.581859 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183861 5.870723 4.631890 2.673248 3.401376 40 H 3.783051 4.021840 2.686338 4.590883 2.147741 41 H 4.900824 7.148289 6.294730 9.783825 6.925960 42 H 7.639239 10.054334 9.631250 13.935240 10.622324 43 H 6.509880 8.772613 8.658956 13.615407 9.865338 44 H 3.390302 5.162761 5.012898 9.863222 6.125598 45 H 2.567131 3.953403 3.546064 8.109800 4.479578 46 H 2.769496 4.793368 4.199243 8.596863 5.102580 47 H 2.685397 4.465277 4.391485 9.444819 5.586440 48 H 3.436862 5.699101 5.407458 10.257635 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034603 9.074348 9.030406 7.929624 6.722188 27 C 8.706911 9.614748 9.372731 8.158673 7.075346 28 C 10.087033 10.996340 10.732075 9.497200 8.436743 29 C 10.841945 11.850218 11.712323 10.532918 9.391952 30 C 10.317996 11.425042 11.449082 10.364579 9.136115 31 C 8.964107 10.093783 10.177022 9.143584 7.884618 32 H 7.911661 8.349621 8.073690 7.316571 6.821304 33 H 9.087918 10.044833 10.102608 9.209393 8.161424 34 H 5.111329 6.001096 5.843993 4.730836 3.544391 35 H 6.797344 8.065861 8.394496 7.543129 6.170681 36 H 2.929070 4.246125 5.260299 5.270806 4.274885 37 H 1.083932 2.131891 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269355 9.062948 8.689302 7.422386 6.439950 42 H 11.918758 12.916346 12.750169 11.550393 10.430806 43 H 11.041107 12.200247 12.307980 11.270258 10.009322 44 H 7.080205 8.232707 8.543688 7.774573 6.545555 45 H 5.411006 6.505200 6.800845 6.088242 4.905769 46 H 6.455763 7.444909 7.324894 6.171374 4.940093 47 H 6.781059 7.939146 8.094384 7.132321 5.818820 48 H 7.837399 8.942190 8.944726 7.837485 6.554491 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634993 5.624295 6.446011 7.207823 7.217136 33 H 3.157148 3.669724 4.074492 4.071766 3.605428 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761572 4.036356 4.988123 5.044749 4.092804 36 H 7.308937 8.320417 9.602256 10.029064 9.213594 37 H 8.333500 9.146144 10.511865 11.152742 10.504683 38 H 10.049765 10.635833 12.019124 12.842929 12.371288 39 H 8.154129 8.199408 9.485677 10.614100 10.587035 40 H 5.908098 6.144759 7.484256 8.489281 8.325883 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983701 4.915475 4.970133 4.035681 45 H 3.460783 4.488896 5.708138 6.128151 5.421873 46 H 3.319670 3.649497 4.729397 5.435578 5.219401 47 H 4.008632 4.724919 5.635383 5.959184 5.407617 48 H 2.672432 3.194770 3.928542 4.238830 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478629 0.000000 33 H 3.111011 4.160716 0.000000 34 H 4.435242 5.004064 4.964428 0.000000 35 H 2.826505 7.126598 4.787627 3.488939 0.000000 36 H 7.858770 8.777896 8.578484 5.238595 5.210596 37 H 9.129094 8.372585 9.263795 5.639256 6.806680 38 H 11.024704 9.101912 10.881012 7.023355 8.932360 39 H 9.441599 7.364043 9.483556 5.015668 8.082009 40 H 7.132762 6.461868 7.580633 2.761151 5.632130 41 H 3.363317 5.285641 4.228065 3.181217 4.520391 42 H 3.383823 7.987960 4.836155 6.933093 6.051106 43 H 2.132349 8.003787 4.109337 6.554703 4.561181 44 H 2.796550 5.157872 2.684935 3.642908 2.565382 45 H 4.097464 4.597675 3.787434 2.557340 3.027414 46 H 4.243294 7.408122 6.250053 2.659239 3.059987 47 H 4.430733 8.591764 6.841205 3.889461 2.515439 48 H 3.071870 7.889224 5.747748 3.759643 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.708827 2.456551 0.000000 39 H 6.282358 4.951177 4.297158 0.000000 40 H 4.743926 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819888 10.106360 7.360451 5.463425 42 H 11.090378 12.235033 13.914217 11.590673 9.507935 43 H 9.719733 11.143867 13.114566 11.545659 9.241601 44 H 6.058445 7.090657 9.037110 8.289143 6.108408 45 H 4.861895 5.513441 7.321451 6.658302 4.598204 46 H 5.801130 6.886462 8.469195 6.398334 4.060840 47 H 5.352427 6.962333 8.867706 7.551753 5.161283 48 H 6.692325 8.111159 9.929701 8.105130 5.719186 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969113 4.509656 0.000000 45 H 4.571745 7.185848 6.067300 1.770541 0.000000 46 H 3.490890 6.389657 6.052981 4.763497 4.409063 47 H 4.893825 6.872700 5.986168 4.913112 4.827655 48 H 3.557327 5.134217 4.548545 4.419577 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751840172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-66937.chk" B after Tr= 0.000011 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000012 -0.000018 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3151 1672. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000018 0.000000460 0.000000042 2 9 0.000000296 0.000000821 0.000000454 3 9 -0.000000060 0.000000583 0.000000077 4 8 -0.000000034 0.000000088 -0.000000050 5 7 0.000000394 -0.000000055 0.000000300 6 7 0.000000492 -0.000000399 0.000000464 7 7 0.000000574 -0.000000344 0.000000517 8 7 -0.000000142 -0.000000173 -0.000000069 9 7 -0.000000474 -0.000001673 -0.000000814 10 6 0.000000526 -0.000000425 0.000000498 11 6 0.000000673 0.000000102 0.000000544 12 6 0.000000222 0.000000093 0.000000377 13 6 0.000000145 0.000000332 0.000000193 14 6 -0.000000115 0.000000453 0.000000044 15 6 -0.000000239 0.000000648 -0.000000163 16 6 -0.000000203 0.000000322 -0.000000074 17 6 -0.000000169 -0.000000066 -0.000000141 18 6 -0.000000143 -0.000000113 -0.000000292 19 6 -0.000000455 -0.000001388 -0.000000757 20 6 -0.000000264 -0.000000516 -0.000000283 21 6 -0.000000163 -0.000000598 -0.000000330 22 6 -0.000000236 -0.000001001 -0.000000450 23 6 -0.000000418 -0.000001082 -0.000000564 24 6 -0.000000411 -0.000000918 -0.000000641 25 6 -0.000000309 -0.000000746 -0.000000486 26 6 0.000000067 0.000000487 0.000000187 27 6 0.000000044 0.000000462 0.000000064 28 6 0.000000047 0.000000644 0.000000174 29 6 0.000000131 0.000000897 0.000000340 30 6 0.000000260 0.000000961 0.000000395 31 6 0.000000176 0.000000771 0.000000373 32 1 0.000000562 -0.000000719 0.000000426 33 1 0.000000641 0.000000195 0.000000658 34 1 -0.000000143 -0.000000102 -0.000000132 35 1 -0.000000016 0.000000576 0.000000125 36 1 -0.000000120 -0.000000075 -0.000000147 37 1 -0.000000096 -0.000000572 -0.000000237 38 1 -0.000000221 -0.000001102 -0.000000469 39 1 -0.000000491 -0.000001038 -0.000000691 40 1 -0.000000379 -0.000000486 -0.000000456 41 1 -0.000000084 0.000000247 -0.000000020 42 1 0.000000162 0.000001046 0.000000387 43 1 0.000000311 0.000001153 0.000000561 44 1 0.000000420 0.000000305 0.000000466 45 1 0.000000284 -0.000000009 0.000000279 46 1 -0.000000387 0.000000426 -0.000000300 47 1 -0.000000391 0.000000742 -0.000000252 48 1 -0.000000281 0.000000787 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000058 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 1.59D-11 DEPred=-2.69D-11 R=-5.92D-01 Trust test=-5.92D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.22044965D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979431D-03 Quartic linear search produced a step of -0.63851. Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 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0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 0.00000 2.63143 R44 2.63178 0.00000 -0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.149410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977002 7.926785 6.671604 2 9 0 -1.995473 10.816286 2.821811 3 9 0 2.361794 9.384843 -0.060041 4 8 0 1.085301 8.420448 4.463559 5 7 0 1.126572 11.194122 5.091344 6 7 0 2.136232 10.915706 5.946916 7 7 0 2.712293 12.610451 4.572618 8 7 0 -0.491012 7.381819 6.489710 9 7 0 3.766928 4.254385 11.993159 10 6 0 3.059172 11.788223 5.596778 11 6 0 1.491612 12.203751 4.282782 12 6 0 -0.102522 10.427941 5.113346 13 6 0 -0.055455 9.191604 4.176693 14 6 0 -1.349962 8.337166 4.372015 15 6 0 -1.364786 7.114922 3.443284 16 6 0 -1.476348 7.878744 5.801886 17 6 0 -2.193024 7.230536 8.033391 18 6 0 -0.873610 7.014401 7.765436 19 6 0 2.984401 4.723134 11.280986 20 6 0 0.121739 6.432063 8.682926 21 6 0 -0.114300 6.373283 10.060596 22 6 0 0.817889 5.811698 10.914940 23 6 0 2.013766 5.303411 10.398939 24 6 0 2.264804 5.364280 9.025741 25 6 0 1.323493 5.925035 8.179357 26 6 0 0.066500 9.650690 2.727067 27 6 0 1.175798 9.299311 1.962193 28 6 0 1.278330 9.739984 0.654536 29 6 0 0.313166 10.529152 0.055915 30 6 0 -0.798743 10.887116 0.807608 31 6 0 -0.898472 10.445631 2.113510 32 1 0 4.014090 11.838689 6.100858 33 1 0 0.844449 12.606684 3.517232 34 1 0 0.922083 7.982246 5.321109 35 1 0 -2.207821 8.970836 4.138284 36 1 0 -2.743213 7.005232 8.934125 37 1 0 -1.027513 6.784390 10.475255 38 1 0 0.628438 5.772133 11.981179 39 1 0 3.192579 4.970483 8.627359 40 1 0 1.512918 5.967210 7.114065 41 1 0 1.952797 8.684031 2.394462 42 1 0 0.432518 10.852792 -0.970796 43 1 0 -1.588974 11.502864 0.395262 44 1 0 -0.928858 11.082240 4.836466 45 1 0 -0.243753 10.104474 6.143914 46 1 0 -0.480473 6.499499 3.616477 47 1 0 -2.253814 6.508270 3.627326 48 1 0 -1.373892 7.424018 2.396781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912588 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649890 4.233975 4.798171 0.000000 5 N 5.478325 3.878235 5.597859 2.844132 0.000000 6 N 5.966907 5.181423 6.203059 3.087250 1.352380 7 N 7.662281 5.333612 5.655875 4.496123 2.188510 8 N 2.551514 5.245231 7.419558 2.769260 4.371002 9 N 9.342702 12.664022 13.174811 9.013439 10.137381 10 C 7.245782 5.847610 6.185642 4.064758 2.084073 11 C 6.630794 4.027314 5.250102 3.809350 1.344015 12 C 4.116623 2.997534 5.824503 2.421399 1.448513 13 C 4.044724 2.870360 4.881634 1.406520 2.498770 14 C 2.846715 2.994303 5.875192 2.438406 3.848747 15 C 3.698704 3.805796 5.595822 2.957750 5.055970 16 C 1.735131 4.216573 7.166719 2.940512 4.274553 17 C 1.718676 6.329075 9.533680 4.990692 5.948561 18 C 2.540310 6.336587 8.793459 4.088605 5.349913 19 C 8.188291 11.553496 12.277543 7.984611 9.145320 20 C 3.985199 7.619492 9.496116 4.762896 6.048666 21 C 4.700394 8.699373 10.845637 6.079207 7.033756 22 C 6.072947 9.922683 11.644794 6.964008 7.935997 23 C 6.758911 10.192088 11.232519 6.768065 7.978606 24 C 6.291655 9.293173 9.936084 5.616484 7.124753 25 C 4.977407 7.977667 8.996445 4.482296 6.110473 26 C 5.272014 2.370511 3.620362 2.359419 3.015915 27 C 6.427141 3.618994 2.345918 2.652814 3.658458 28 C 7.589510 4.071031 1.345600 4.035727 4.671489 29 C 7.833573 3.614200 2.349418 4.946731 5.143866 30 C 6.920608 2.343969 3.605362 4.795837 4.706536 31 C 5.607236 1.357382 4.059424 3.682316 3.678115 32 H 8.031446 6.921871 6.834333 4.789877 3.126075 33 H 6.815791 3.428454 5.047720 4.298618 2.133718 34 H 4.126715 4.773930 5.744286 0.976757 3.226571 35 H 2.845943 2.276813 6.219221 3.354607 4.119405 36 H 2.454163 7.241797 10.612194 6.053620 6.876700 37 H 4.424176 8.704501 11.368475 6.578842 7.285075 38 H 6.770030 10.780650 12.690437 7.983540 8.781568 39 H 7.115366 9.736205 9.779964 5.803457 7.450199 40 H 4.918850 7.365174 7.991784 3.636814 5.617942 41 H 6.570410 4.507546 2.585150 2.259024 3.775761 42 H 8.865248 4.503370 2.589682 5.989544 6.111281 43 H 7.355776 2.554364 4.505760 5.762298 5.433479 44 H 4.185633 2.295045 6.138837 3.358725 2.074192 45 H 3.534323 3.822508 6.767259 2.725054 2.042799 46 H 4.195665 4.643422 5.469962 2.619015 5.176612 47 H 3.435523 4.390284 6.570783 3.937690 5.960501 48 H 4.593131 3.474837 4.882228 3.363343 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436822 6.424562 0.000000 9 N 9.142725 11.224996 7.628817 0.000000 10 C 1.317460 1.358414 5.728658 9.908246 0.000000 11 C 2.200894 1.318890 5.661480 11.305724 2.087221 12 C 2.438190 3.602627 3.365139 10.020841 3.475684 13 C 3.302984 4.416525 2.969020 10.004194 4.296507 14 C 4.613321 5.899417 2.476917 10.046567 5.731519 15 C 5.742059 6.935330 3.180476 10.373887 6.785917 16 C 4.721748 6.437769 1.300356 8.885932 5.991414 17 C 6.056097 8.061177 2.302756 7.749727 7.368525 18 C 5.252270 7.373504 1.381613 6.857546 6.554329 19 C 8.217033 10.357896 6.488715 1.157267 9.068147 20 C 5.625565 7.859903 2.467325 5.383989 6.844068 21 C 6.528465 8.775523 3.729649 4.825812 7.701829 22 C 7.243630 9.488775 4.874542 3.504942 8.308131 23 C 7.164730 9.371595 5.086822 2.591442 8.136732 24 C 6.349332 8.516898 4.253990 3.506254 7.325015 25 C 5.527307 7.722183 2.875683 4.827685 6.637715 26 C 4.031313 4.377952 4.429004 11.343445 4.664802 27 C 4.406039 4.487625 5.191671 11.523261 4.790823 28 C 5.488861 5.064306 6.537642 12.839365 5.638478 29 C 6.178744 5.521614 7.207366 13.921170 6.310861 30 C 5.918393 5.428863 6.683419 13.782417 6.215436 31 C 4.911761 4.875579 5.357620 12.558063 5.440464 32 H 2.098082 2.150770 6.349081 9.607392 1.080977 33 H 3.229779 2.145388 6.157783 12.253290 3.146329 34 H 3.235889 5.018504 1.929502 8.155143 4.373626 35 H 5.091607 6.135386 3.316868 10.938081 6.148666 36 H 6.929950 8.955656 3.345055 7.701091 8.226941 37 H 6.898037 9.097817 4.065627 5.629532 8.095609 38 H 8.071067 10.295234 5.830994 3.486234 9.102878 39 H 6.606536 8.662604 4.894172 3.488737 7.462158 40 H 5.122340 7.213190 2.531140 5.640913 6.211059 41 H 4.199279 4.553896 4.943583 10.726035 4.595095 42 H 7.124698 6.246292 8.280079 14.923853 7.134940 43 H 6.711391 6.097372 7.438470 14.688001 6.981580 44 H 3.264293 3.957654 4.076523 10.949351 4.120785 45 H 2.522148 4.181758 2.755642 9.193627 3.747490 46 H 5.637461 6.960725 3.005673 9.656592 6.664929 47 H 6.639163 7.924166 3.473299 10.550664 7.744964 48 H 6.092315 6.951997 4.187282 11.338655 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387875 1.551793 0.000000 14 C 4.799270 2.544999 1.563319 0.000000 15 C 5.895756 3.918993 2.562195 1.535135 0.000000 16 C 5.460966 2.976557 2.526617 1.506870 2.481707 17 C 7.237159 4.808353 4.825879 3.916767 4.665665 18 C 6.682253 4.390947 4.276525 3.673136 4.351132 19 C 10.351952 8.950625 8.926305 8.920864 9.277156 20 C 7.385811 5.362763 5.287021 4.937537 5.489070 21 C 8.363997 6.396536 6.524317 6.143586 6.775143 22 C 9.235678 7.470966 7.588838 7.340806 7.892281 23 C 9.235513 7.660089 7.623389 7.539373 7.942123 24 C 8.358938 6.822882 6.598884 6.600133 6.884947 25 C 7.391470 5.631172 5.347269 5.240381 5.574321 26 C 3.311996 2.515356 1.525467 2.537235 2.998610 27 C 3.731038 3.582970 2.536060 3.621110 3.663299 28 C 4.390877 4.718159 3.805955 4.763976 4.653400 29 C 4.696746 5.075495 4.348072 5.118546 5.093796 30 C 4.365328 4.385766 3.844213 4.417135 4.636447 31 C 3.675490 3.103686 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222132 6.634954 7.636031 33 H 1.080389 2.862037 3.592699 4.875949 5.919935 34 H 4.384472 2.659775 1.930755 2.487757 3.083544 35 H 4.915122 2.739742 2.164000 1.091829 2.153636 36 H 8.160474 5.769448 5.885357 4.952580 5.662281 37 H 8.605939 6.548369 6.812596 6.305920 7.047809 38 H 10.068570 8.329344 8.548128 8.269997 8.869705 39 H 8.607485 7.279410 6.940894 7.076524 7.227920 40 H 6.849165 5.148848 4.635155 4.618616 4.803442 41 H 4.020805 3.828562 2.732591 3.865132 3.816869 42 H 5.526920 6.122381 5.430866 6.168568 6.056903 43 H 5.009398 5.062146 4.689651 5.088550 5.347405 44 H 2.724523 1.089772 2.184637 2.815755 4.227363 45 H 3.298828 1.089333 2.176866 2.736184 4.181810 46 H 6.072197 4.220914 2.782429 2.168840 1.091215 47 H 6.848090 4.711702 3.512103 2.171720 1.091911 48 H 5.883363 4.244957 2.833853 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027464 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771875 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933548 3.763098 2.452553 2.418762 25 C 4.160343 3.753869 2.487028 3.717967 1.398167 26 C 3.869714 6.254572 5.763592 10.293905 6.770145 27 C 4.878027 7.244878 6.564947 10.538138 7.382439 28 C 6.127616 8.532006 7.913567 11.874379 8.759856 29 C 6.575957 8.988992 8.555619 12.916948 9.552387 30 C 5.869605 8.217453 7.963347 12.727862 9.094801 31 C 4.530670 6.859861 6.611976 11.483304 7.765744 32 H 6.776095 7.968564 7.066413 8.861439 7.144863 33 H 5.741007 7.650157 7.229979 11.269677 8.082861 34 H 2.448332 4.198265 3.183704 7.098950 3.787536 35 H 2.120210 4.266230 4.331742 9.798996 5.703156 36 H 3.489827 1.079255 2.204844 6.597067 2.932503 37 H 4.820730 2.742291 2.723915 4.581859 2.158092 38 H 6.859417 5.066815 4.644553 2.672308 3.401577 39 H 6.183863 5.870720 4.631890 2.673248 3.401376 40 H 3.783053 4.021835 2.686337 4.590884 2.147741 41 H 4.900823 7.148287 6.294728 9.783824 6.925959 42 H 7.639238 10.054332 9.631249 13.935241 10.622324 43 H 6.509879 8.772610 8.658956 13.615413 9.865340 44 H 3.390305 5.162758 5.012907 9.863248 6.125615 45 H 2.567129 3.953391 3.546069 8.109828 4.479595 46 H 2.769494 4.793368 4.199231 8.596832 5.102559 47 H 2.685398 4.465286 4.391479 9.444793 5.586426 48 H 3.436861 5.699105 5.407451 10.257611 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034596 9.074343 9.030410 7.929637 6.722202 27 C 8.706902 9.614740 9.372732 8.158684 7.075358 28 C 10.087024 10.996332 10.732075 9.497209 8.436753 29 C 10.841938 11.850212 11.712325 10.532928 9.391962 30 C 10.317991 11.425039 11.449087 10.364591 9.136126 31 C 8.964102 10.093780 10.177027 9.143597 7.884631 32 H 7.911624 8.349593 8.073701 7.316619 6.821346 33 H 9.087909 10.044830 10.102623 9.209424 8.161453 34 H 5.111320 6.001090 5.843996 4.730850 3.544408 35 H 6.797344 8.065862 8.394498 7.543133 6.170685 36 H 2.929075 4.246127 5.260297 5.270802 4.274880 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269345 9.062939 8.689302 7.422396 6.439960 42 H 11.918751 12.916340 12.750170 11.550402 10.430816 43 H 11.041103 12.200245 12.307986 11.270270 10.009334 44 H 7.080206 8.232714 8.543712 7.774610 6.545591 45 H 5.411002 6.505205 6.800870 6.088286 4.905813 46 H 6.455748 7.444889 7.324865 6.171337 4.940058 47 H 6.781055 7.939137 8.094360 7.132286 5.818787 48 H 7.837390 8.942176 8.944704 7.837458 6.554466 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635004 5.624312 6.446034 7.207847 7.217156 33 H 3.157130 3.669694 4.074463 4.071747 3.605421 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761570 4.036354 4.988120 5.044746 4.092802 36 H 7.308933 8.320414 9.602253 10.029061 9.213591 37 H 8.333484 9.146127 10.511849 11.152726 10.504670 38 H 10.049755 10.635821 12.019112 12.842918 12.371280 39 H 8.154150 8.199427 9.485694 10.614116 10.587053 40 H 5.908122 6.144781 7.484275 8.489299 8.325902 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915472 4.970130 4.035678 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319674 3.649499 4.729400 5.435583 5.219408 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194763 3.928536 4.238829 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478643 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435242 5.004065 4.964416 0.000000 35 H 2.826504 7.126602 4.787635 3.488937 0.000000 36 H 7.858766 8.777861 8.578479 5.238591 5.210598 37 H 9.129081 8.372518 9.263770 5.639238 6.806679 38 H 11.024696 9.101864 10.880999 7.023344 8.932361 39 H 9.441619 7.364125 9.483600 5.015691 8.082013 40 H 7.132784 6.461943 7.580677 2.761186 5.632135 41 H 3.363317 5.285656 4.228032 3.181216 4.520389 42 H 3.383823 7.987986 4.836137 6.933092 6.051103 43 H 2.132349 8.003807 4.109339 6.554703 4.561179 44 H 2.796548 5.157871 2.684944 3.642914 2.565391 45 H 4.097462 4.597671 3.787439 2.557349 3.027416 46 H 4.243300 7.408116 6.250038 2.659223 3.059987 47 H 4.430734 8.591760 6.841199 3.889451 2.515437 48 H 3.071874 7.889224 5.747737 3.759629 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316782 0.000000 38 H 4.708833 2.456552 0.000000 39 H 6.282351 4.951177 4.297159 0.000000 40 H 4.743918 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819870 10.106346 7.360469 5.463448 42 H 11.090376 12.235018 13.914206 11.590689 9.507952 43 H 9.719730 11.143855 13.114560 11.545678 9.241619 44 H 6.058439 7.090641 9.037109 8.289191 6.108458 45 H 4.861880 5.513416 7.321446 6.658359 4.598264 46 H 5.801132 6.886454 8.469178 6.398292 4.060796 47 H 5.352439 6.962341 8.867702 7.551710 5.161237 48 H 6.692331 8.111156 9.929690 8.105097 5.719155 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969110 4.509653 0.000000 45 H 4.571748 7.185848 6.067299 1.770541 0.000000 46 H 3.490889 6.389662 6.052988 4.763500 4.409061 47 H 4.893819 6.872698 5.986169 4.913118 4.827654 48 H 3.557316 5.134216 4.548552 4.419582 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724436 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750917275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-66937.chk" B after Tr= 0.000001 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000010 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1331 709. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000177 0.000000295 0.000000044 2 9 0.000000320 0.000000836 0.000000480 3 9 -0.000000050 0.000000567 0.000000076 4 8 -0.000000016 0.000000013 -0.000000058 5 7 0.000000255 -0.000000040 0.000000290 6 7 0.000000593 -0.000000471 0.000000574 7 7 0.000000449 -0.000000330 0.000000758 8 7 -0.000000216 0.000000110 -0.000000231 9 7 -0.000000453 -0.000001652 -0.000000798 10 6 0.000000632 -0.000000417 0.000000141 11 6 0.000000790 0.000000201 0.000000573 12 6 0.000000234 0.000000045 0.000000273 13 6 -0.000000028 0.000000192 0.000000170 14 6 -0.000000013 0.000000530 0.000000008 15 6 -0.000000337 0.000000601 -0.000000173 16 6 0.000000139 0.000000114 0.000000046 17 6 -0.000000130 -0.000000003 -0.000000135 18 6 -0.000000182 -0.000000193 -0.000000237 19 6 -0.000000578 -0.000001340 -0.000000841 20 6 -0.000000233 -0.000000495 -0.000000377 21 6 -0.000000210 -0.000000779 -0.000000309 22 6 -0.000000222 -0.000001054 -0.000000521 23 6 -0.000000276 -0.000001131 -0.000000561 24 6 -0.000000394 -0.000000861 -0.000000448 25 6 -0.000000312 -0.000000548 -0.000000457 26 6 0.000000097 0.000000500 0.000000227 27 6 0.000000103 0.000000395 0.000000030 28 6 -0.000000034 0.000000682 0.000000143 29 6 0.000000186 0.000000880 0.000000356 30 6 0.000000291 0.000000960 0.000000408 31 6 0.000000082 0.000000837 0.000000316 32 1 0.000000553 -0.000000755 0.000000424 33 1 0.000000594 0.000000237 0.000000719 34 1 -0.000000092 -0.000000083 -0.000000083 35 1 0.000000037 0.000000683 0.000000171 36 1 -0.000000157 -0.000000066 -0.000000148 37 1 -0.000000157 -0.000000665 -0.000000244 38 1 -0.000000264 -0.000001173 -0.000000490 39 1 -0.000000478 -0.000000937 -0.000000689 40 1 -0.000000347 -0.000000431 -0.000000472 41 1 -0.000000083 0.000000224 -0.000000020 42 1 0.000000167 0.000001053 0.000000403 43 1 0.000000331 0.000001169 0.000000580 44 1 0.000000384 0.000000336 0.000000453 45 1 0.000000293 -0.000000018 0.000000321 46 1 -0.000000397 0.000000451 -0.000000309 47 1 -0.000000403 0.000000730 -0.000000241 48 1 -0.000000291 0.000000799 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001652 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000100 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= -2.32D-11 DEPred=-4.15D-11 R= 5.59D-01 Trust test= 5.59D-01 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.92740448D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41679 0.58321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 -0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 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-0.00030 D98 -3.13435 -0.00000 0.00000 -0.00000 0.00000 -3.13435 D99 3.13812 0.00000 -0.00000 0.00000 0.00000 3.13812 D100 0.00407 -0.00000 0.00000 -0.00000 0.00000 0.00407 D101 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D102 0.01442 0.00000 0.00000 -0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 -0.00000 0.00000 -0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 0.00000 -0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D109 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 -0.00000 0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D116 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 -0.00000 0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.217467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977006 7.926774 6.671601 2 9 0 -1.995468 10.816293 2.821817 3 9 0 2.361788 9.384838 -0.060045 4 8 0 1.085300 8.420439 4.463555 5 7 0 1.126580 11.194117 5.091341 6 7 0 2.136248 10.915693 5.946900 7 7 0 2.712295 12.610451 4.572612 8 7 0 -0.491013 7.381820 6.489712 9 7 0 3.766930 4.254401 11.993168 10 6 0 3.059185 11.788213 5.596760 11 6 0 1.491611 12.203753 4.282785 12 6 0 -0.102514 10.427935 5.113349 13 6 0 -0.055453 9.191600 4.176693 14 6 0 -1.349964 8.337167 4.372016 15 6 0 -1.364795 7.114926 3.443282 16 6 0 -1.476350 7.878742 5.801886 17 6 0 -2.193028 7.230526 8.033388 18 6 0 -0.873613 7.014397 7.765436 19 6 0 2.984401 4.723146 11.280993 20 6 0 0.121737 6.432063 8.682927 21 6 0 -0.114313 6.373264 10.060595 22 6 0 0.817877 5.811683 10.914940 23 6 0 2.013766 5.303419 10.398944 24 6 0 2.264814 5.364307 9.025749 25 6 0 1.323503 5.925058 8.179363 26 6 0 0.066500 9.650688 2.727067 27 6 0 1.175796 9.299307 1.962191 28 6 0 1.278327 9.739982 0.654535 29 6 0 0.313165 10.529154 0.055917 30 6 0 -0.798741 10.887121 0.807613 31 6 0 -0.898469 10.445635 2.113514 32 1 0 4.014108 11.838674 6.100830 33 1 0 0.844440 12.606693 3.517246 34 1 0 0.922082 7.982240 5.321107 35 1 0 -2.207821 8.970842 4.138289 36 1 0 -2.743219 7.005219 8.934120 37 1 0 -1.027536 6.784352 10.475251 38 1 0 0.628417 5.772102 11.981177 39 1 0 3.192599 4.970528 8.627370 40 1 0 1.512936 5.967247 7.114074 41 1 0 1.952793 8.684023 2.394457 42 1 0 0.432517 10.852796 -0.970794 43 1 0 -1.588970 11.502874 0.395269 44 1 0 -0.928851 11.082236 4.836473 45 1 0 -0.243741 10.104467 6.143916 46 1 0 -0.480484 6.499499 3.616471 47 1 0 -2.253826 6.508277 3.627325 48 1 0 -1.373903 7.424024 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912593 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478336 3.878230 5.597857 2.844136 0.000000 6 N 5.966925 5.181419 6.203046 3.087248 1.352380 7 N 7.662293 5.333602 5.655877 4.496133 2.188510 8 N 2.551514 5.245230 7.419560 2.769260 4.371001 9 N 9.342702 12.664017 13.174815 9.013439 10.137372 10 C 7.245799 5.847602 6.185630 4.064761 2.084073 11 C 6.630802 4.027306 5.250111 3.809361 1.344015 12 C 4.116633 2.997534 5.824503 2.421400 1.448513 13 C 4.044728 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848748 15 C 3.698697 3.805796 5.595822 2.957750 5.055971 16 C 1.735131 4.216574 7.166719 2.940512 4.274555 17 C 1.718676 6.329077 9.533681 4.990695 5.948570 18 C 2.540310 6.336587 8.793461 4.088607 5.349916 19 C 8.188291 11.553492 12.277546 7.984611 9.145313 20 C 3.985199 7.619490 9.496119 4.762897 6.048666 21 C 4.700393 8.699376 10.845645 6.079215 7.033770 22 C 6.072947 9.922684 11.644802 6.964014 7.936006 23 C 6.758912 10.192084 11.232522 6.768065 7.978600 24 C 6.291656 9.293165 9.936082 5.616477 7.124733 25 C 4.977408 7.977658 8.996441 4.482287 6.110453 26 C 5.272016 2.370511 3.620362 2.359419 3.015913 27 C 6.427143 3.618994 2.345917 2.652814 3.658457 28 C 7.589510 4.071031 1.345600 4.035726 4.671486 29 C 7.833574 3.614200 2.349418 4.946731 5.143862 30 C 6.920610 2.343969 3.605362 4.795836 4.706531 31 C 5.607239 1.357382 4.059424 3.682316 3.678111 32 H 8.031465 6.921863 6.834315 4.789877 3.126075 33 H 6.815794 3.428445 5.047743 4.298633 2.133718 34 H 4.126718 4.773929 5.744287 0.976756 3.226572 35 H 2.845944 2.276813 6.219222 3.354606 4.119403 36 H 2.454163 7.241799 10.612195 6.053623 6.876711 37 H 4.424174 8.704509 11.368487 6.578856 7.285103 38 H 6.770029 10.780654 12.690448 7.983550 8.781586 39 H 7.115368 9.736192 9.779957 5.803443 7.450167 40 H 4.918853 7.365161 7.991774 3.636794 5.617907 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865249 4.503370 2.589682 5.989544 6.111276 43 H 7.355778 2.554364 4.505760 5.762298 5.433474 44 H 4.185639 2.295046 6.138840 3.358725 2.074192 45 H 3.534337 3.822510 6.767258 2.725053 2.042799 46 H 4.195659 4.643421 5.469960 2.619015 5.176614 47 H 3.435511 4.390284 6.570783 3.937690 5.960501 48 H 4.593125 3.474836 4.882230 3.363344 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436823 6.424564 0.000000 9 N 9.142718 11.224994 7.628818 0.000000 10 C 1.317460 1.358414 5.728661 9.908242 0.000000 11 C 2.200894 1.318890 5.661480 11.305719 2.087221 12 C 2.438190 3.602627 3.365133 10.020830 3.475684 13 C 3.302981 4.416528 2.969018 10.004191 4.296506 14 C 4.613321 5.899418 2.476918 10.046569 5.731519 15 C 5.742058 6.935333 3.180481 10.373897 6.785918 16 C 4.721754 6.437773 1.300355 8.885933 5.991420 17 C 6.056114 8.061188 2.302756 7.749728 7.368542 18 C 5.252279 7.373512 1.381613 6.857546 6.554340 19 C 8.217027 10.357895 6.488715 1.157267 9.068145 20 C 5.625570 7.859908 2.467326 5.383989 6.844075 21 C 6.528489 8.775544 3.729651 4.825812 7.701856 22 C 7.243648 9.488793 4.874543 3.504942 8.308153 23 C 7.164727 9.371596 5.086823 2.591442 8.136733 24 C 6.349309 8.516882 4.253990 3.506254 7.324995 25 C 5.527285 7.722168 2.875681 4.827685 6.637697 26 C 4.031305 4.377951 4.429004 11.343444 4.664795 27 C 4.406028 4.487627 5.191672 11.523262 4.790814 28 C 5.488848 5.064305 6.537643 12.839367 5.638466 29 C 6.178732 5.521608 7.207366 13.921170 6.310848 30 C 5.918383 5.428854 6.683418 13.782416 6.215424 31 C 4.911753 4.875572 5.357620 12.558061 5.440455 32 H 2.098082 2.150770 6.349086 9.607390 1.080977 33 H 3.229779 2.145388 6.157783 12.253285 3.146329 34 H 3.235887 5.018510 1.929502 8.155142 4.373628 35 H 5.091606 6.135383 3.316868 10.938080 6.148664 36 H 6.929970 8.955669 3.345055 7.701092 8.226961 37 H 6.898077 9.097852 4.065630 5.629532 8.095652 38 H 8.071095 10.295261 5.830996 3.486233 9.102912 39 H 6.606495 8.662574 4.894171 3.488737 7.462119 40 H 5.122297 7.213158 2.531137 5.640912 6.211020 41 H 4.199269 4.553903 4.943584 10.726038 4.595089 42 H 7.124686 6.246285 8.280080 14.923854 7.134925 43 H 6.711382 6.097360 7.438469 14.687998 6.981567 44 H 3.264294 3.957651 4.076515 10.949337 4.120785 45 H 2.522152 4.181758 2.755635 9.193612 3.747492 46 H 5.637460 6.960731 3.005680 9.656606 6.664931 47 H 6.639163 7.924168 3.473305 10.550677 7.744965 48 H 6.092312 6.951998 4.187287 11.338666 6.995591 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387880 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895760 3.918993 2.562195 1.535135 0.000000 16 C 5.460969 2.976558 2.526617 1.506870 2.481707 17 C 7.237166 4.808358 4.825882 3.916766 4.665662 18 C 6.682257 4.390945 4.276525 3.673136 4.351135 19 C 10.351947 8.950614 8.926302 8.920865 9.277167 20 C 7.385812 5.362758 5.287021 4.937538 5.489076 21 C 8.364011 6.396542 6.524323 6.143589 6.775145 22 C 9.235690 7.470968 7.588842 7.340808 7.892286 23 C 9.235511 7.660080 7.623387 7.539375 7.942132 24 C 8.358922 6.822862 6.598876 6.600133 6.884959 25 C 7.391454 5.631152 5.347259 5.240381 5.574333 26 C 3.311999 2.515356 1.525467 2.537235 2.998610 27 C 3.731046 3.582970 2.536060 3.621110 3.663299 28 C 4.390883 4.718159 3.805955 4.763976 4.653400 29 C 4.696747 5.075495 4.348072 5.118546 5.093795 30 C 4.365324 4.385766 3.844213 4.417135 4.636446 31 C 3.675486 3.103686 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222129 6.634955 7.636030 33 H 1.080389 2.862036 3.592706 4.875951 5.919941 34 H 4.384478 2.659772 1.930754 2.487758 3.083548 35 H 4.915118 2.739741 2.163999 1.091829 2.153636 36 H 8.160482 5.769455 5.885360 4.952579 5.662277 37 H 8.605966 6.548386 6.812607 6.305924 7.047808 38 H 10.068589 8.329352 8.548135 8.269999 8.869708 39 H 8.607458 7.279383 6.940880 7.076523 7.227935 40 H 6.849135 5.148817 4.635138 4.618615 4.803458 41 H 4.020817 3.828562 2.732591 3.865133 3.816869 42 H 5.526921 6.122381 5.430866 6.168568 6.056903 43 H 5.009391 5.062146 4.689651 5.088550 5.347404 44 H 2.724520 1.089772 2.184636 2.815752 4.227360 45 H 3.298827 1.089333 2.176866 2.736185 4.181811 46 H 6.072203 4.220914 2.782429 2.168840 1.091215 47 H 6.848093 4.711701 3.512103 2.171720 1.091911 48 H 5.883366 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027462 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452088 2.418959 23 C 6.320296 5.196798 4.266118 1.434175 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160343 3.753871 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763593 10.293904 6.770145 27 C 4.878027 7.244879 6.564948 10.538139 7.382441 28 C 6.127617 8.532007 7.913568 11.874381 8.759858 29 C 6.575957 8.988993 8.555620 12.916948 9.552388 30 C 5.869605 8.217454 7.963347 12.727861 9.094801 31 C 4.530670 6.859863 6.611976 11.483302 7.765743 32 H 6.776102 7.968585 7.066426 8.861440 7.144874 33 H 5.741008 7.650159 7.229979 11.269672 8.082860 34 H 2.448334 4.198268 3.183706 7.098950 3.787537 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820732 2.742287 2.723915 4.581859 2.158092 38 H 6.859418 5.066813 4.644552 2.672308 3.401577 39 H 6.183862 5.870723 4.631890 2.673248 3.401376 40 H 3.783052 4.021839 2.686338 4.590883 2.147741 41 H 4.900823 7.148288 6.294730 9.783827 6.925961 42 H 7.639238 10.054333 9.631250 13.935242 10.622325 43 H 6.509879 8.772611 8.658956 13.615411 9.865339 44 H 3.390302 5.162759 5.012902 9.863235 6.125606 45 H 2.567131 3.953399 3.546068 8.109813 4.479587 46 H 2.769494 4.793367 4.199235 8.596845 5.102567 47 H 2.685397 4.465280 4.391481 9.444805 5.586432 48 H 3.436861 5.699102 5.407454 10.257622 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034602 9.074348 9.030409 7.929631 6.722195 27 C 8.706909 9.614747 9.372733 8.158679 7.075352 28 C 10.087031 10.996339 10.732077 9.497205 8.436748 29 C 10.841944 11.850218 11.712325 10.532923 9.391957 30 C 10.317995 11.425043 11.449086 10.364585 9.136120 31 C 8.964106 10.093783 10.177025 9.143590 7.884624 32 H 7.911656 8.349621 8.073705 7.316598 6.821328 33 H 9.087919 10.044837 10.102619 9.209410 8.161439 34 H 5.111327 6.001096 5.843996 4.730843 3.544399 35 H 6.797345 8.065863 8.394498 7.543131 6.170683 36 H 2.929072 4.246125 5.260298 5.270805 4.274884 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269353 9.062947 8.689304 7.422392 6.439956 42 H 11.918757 12.916346 12.750171 11.550398 10.430811 43 H 11.041107 12.200248 12.307984 11.270264 10.009328 44 H 7.080208 8.232712 8.543699 7.774589 6.545571 45 H 5.411007 6.505205 6.800857 6.088261 4.905788 46 H 6.455753 7.444897 7.324878 6.171354 4.940074 47 H 6.781055 7.939139 8.094371 7.132303 5.818803 48 H 7.837393 8.942182 8.944714 7.837470 6.554477 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.634995 5.624299 6.446018 7.207829 7.217141 33 H 3.157141 3.669714 4.074483 4.071759 3.605424 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761570 4.036354 4.988120 5.044746 4.092802 36 H 7.308935 8.320416 9.602255 10.029063 9.213592 37 H 8.333496 9.146140 10.511861 11.152737 10.504679 38 H 10.049763 10.635831 12.019121 12.842927 12.371287 39 H 8.154138 8.199417 9.485685 10.614108 10.587043 40 H 5.908108 6.144769 7.484264 8.489289 8.325891 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983701 4.915474 4.970133 4.035680 45 H 3.460783 4.488897 5.708139 6.128152 5.421873 46 H 3.319672 3.649498 4.729399 5.435582 5.219406 47 H 4.008631 4.724916 5.635380 5.959182 5.407618 48 H 2.672431 3.194765 3.928537 4.238829 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478631 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004066 4.964425 0.000000 35 H 2.826504 7.126600 4.787630 3.488938 0.000000 36 H 7.858768 8.777887 8.578481 5.238594 5.210597 37 H 9.129091 8.372569 9.263789 5.639251 6.806681 38 H 11.024703 9.101905 10.881013 7.023353 8.932362 39 H 9.441608 7.364083 9.483578 5.015678 8.082011 40 H 7.132771 6.461902 7.580653 2.761165 5.632132 41 H 3.363317 5.285645 4.228054 3.181217 4.520389 42 H 3.383823 7.987967 4.836149 6.933093 6.051103 43 H 2.132349 8.003792 4.109336 6.554703 4.561179 44 H 2.796550 5.157872 2.684938 3.642911 2.565387 45 H 4.097463 4.597674 3.787436 2.557344 3.027417 46 H 4.243298 7.408117 6.250048 2.659228 3.059987 47 H 4.430734 8.591761 6.841203 3.889454 2.515438 48 H 3.071874 7.889220 5.747743 3.759634 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708828 2.456551 0.000000 39 H 6.282356 4.951177 4.297158 0.000000 40 H 4.743924 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819883 10.106357 7.360460 5.463435 42 H 11.090377 12.235028 13.914215 11.590681 9.507942 43 H 9.719731 11.143864 13.114565 11.545667 9.241608 44 H 6.058441 7.090653 9.037112 8.289163 6.108428 45 H 4.861889 5.513435 7.321452 6.658326 4.598229 46 H 5.801130 6.886455 8.469184 6.398313 4.060818 47 H 5.352432 6.962333 8.867701 7.551732 5.161262 48 H 6.692327 8.111156 9.929694 8.105113 5.719170 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969113 4.509655 0.000000 45 H 4.571746 7.185848 6.067300 1.770541 0.000000 46 H 3.490888 6.389660 6.052986 4.763498 4.409061 47 H 4.893820 6.872698 5.986169 4.913115 4.827655 48 H 3.557318 5.134216 4.548550 4.419580 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750415460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000000 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2007 58. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3624 724. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000042 0.000000353 -0.000000011 2 9 0.000000274 0.000000836 0.000000466 3 9 -0.000000023 0.000000577 0.000000054 4 8 -0.000000093 0.000000052 -0.000000010 5 7 0.000000494 -0.000000134 0.000000567 6 7 0.000000234 -0.000000239 0.000000120 7 7 0.000000869 -0.000000094 0.000000565 8 7 -0.000000160 -0.000000016 -0.000000159 9 7 -0.000000497 -0.000001650 -0.000000840 10 6 0.000000561 -0.000000597 0.000000575 11 6 0.000000336 -0.000000242 0.000000610 12 6 0.000000407 0.000000222 0.000000318 13 6 0.000000061 0.000000351 0.000000062 14 6 -0.000000041 0.000000478 0.000000029 15 6 -0.000000300 0.000000588 -0.000000188 16 6 -0.000000152 0.000000234 -0.000000102 17 6 -0.000000057 -0.000000021 -0.000000138 18 6 -0.000000180 -0.000000220 -0.000000092 19 6 -0.000000357 -0.000001454 -0.000000650 20 6 -0.000000228 -0.000000491 -0.000000404 21 6 -0.000000192 -0.000000686 -0.000000390 22 6 -0.000000298 -0.000000957 -0.000000439 23 6 -0.000000392 -0.000001085 -0.000000613 24 6 -0.000000416 -0.000000913 -0.000000661 25 6 -0.000000398 -0.000000594 -0.000000432 26 6 0.000000099 0.000000496 0.000000159 27 6 -0.000000100 0.000000466 0.000000195 28 6 0.000000053 0.000000617 0.000000193 29 6 0.000000148 0.000000917 0.000000307 30 6 0.000000179 0.000000970 0.000000479 31 6 0.000000337 0.000000669 0.000000388 32 1 0.000000606 -0.000000691 0.000000435 33 1 0.000000608 0.000000268 0.000000617 34 1 -0.000000057 -0.000000080 -0.000000127 35 1 0.000000030 0.000000624 0.000000175 36 1 -0.000000140 -0.000000064 -0.000000145 37 1 -0.000000118 -0.000000594 -0.000000236 38 1 -0.000000224 -0.000001125 -0.000000464 39 1 -0.000000481 -0.000001017 -0.000000684 40 1 -0.000000369 -0.000000485 -0.000000463 41 1 -0.000000078 0.000000248 -0.000000042 42 1 0.000000170 0.000001058 0.000000366 43 1 0.000000316 0.000001167 0.000000550 44 1 0.000000424 0.000000293 0.000000489 45 1 0.000000293 -0.000000012 0.000000236 46 1 -0.000000418 0.000000454 -0.000000313 47 1 -0.000000404 0.000000729 -0.000000246 48 1 -0.000000288 0.000000792 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001650 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000036 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 2.23D-11 DEPred=-4.22D-11 R=-5.28D-01 Trust test=-5.28D-01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.38104348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 -0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A42 1.92824 0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 -0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 0.00000 0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 -0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 -0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 -0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14236 0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11359 0.00000 0.00000 0.00000 0.00000 3.11359 D3 0.00692 -0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25994 0.00000 0.00000 0.00000 0.00000 1.25994 D6 -0.84858 0.00000 0.00000 0.00000 0.00000 -0.84857 D7 -2.94677 -0.00000 0.00000 0.00000 0.00000 -2.94677 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D11 -3.13520 -0.00000 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0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.643418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977006 7.926775 6.671600 2 9 0 -1.995473 10.816288 2.821813 3 9 0 2.361792 9.384844 -0.060042 4 8 0 1.085299 8.420445 4.463557 5 7 0 1.126574 11.194117 5.091347 6 7 0 2.136230 10.915698 5.946922 7 7 0 2.712301 12.610440 4.572624 8 7 0 -0.491013 7.381819 6.489709 9 7 0 3.766934 4.254400 11.993161 10 6 0 3.059175 11.788212 5.596786 11 6 0 1.491620 12.203743 4.282785 12 6 0 -0.102522 10.427938 5.113346 13 6 0 -0.055456 9.191603 4.176692 14 6 0 -1.349965 8.337166 4.372013 15 6 0 -1.364791 7.114924 3.443281 16 6 0 -1.476350 7.878741 5.801884 17 6 0 -2.193026 7.230528 8.033388 18 6 0 -0.873611 7.014398 7.765434 19 6 0 2.984405 4.723146 11.280987 20 6 0 0.121739 6.432064 8.682924 21 6 0 -0.114300 6.373284 10.060595 22 6 0 0.817890 5.811703 10.914939 23 6 0 2.013769 5.303420 10.398939 24 6 0 2.264807 5.364289 9.025741 25 6 0 1.323495 5.925040 8.179356 26 6 0 0.066498 9.650689 2.727066 27 6 0 1.175797 9.299311 1.962192 28 6 0 1.278329 9.739985 0.654536 29 6 0 0.313165 10.529155 0.055916 30 6 0 -0.798744 10.887119 0.807610 31 6 0 -0.898472 10.445633 2.113511 32 1 0 4.014092 11.838675 6.100868 33 1 0 0.844460 12.606678 3.517233 34 1 0 0.922081 7.982244 5.321108 35 1 0 -2.207823 8.970838 4.138285 36 1 0 -2.743216 7.005222 8.934121 37 1 0 -1.027516 6.784388 10.475253 38 1 0 0.628438 5.772138 11.981178 39 1 0 3.192584 4.970494 8.627360 40 1 0 1.512921 5.967215 7.114065 41 1 0 1.952794 8.684029 2.394460 42 1 0 0.432518 10.852796 -0.970794 43 1 0 -1.588973 11.502869 0.395264 44 1 0 -0.928856 11.082240 4.836466 45 1 0 -0.243755 10.104471 6.143913 46 1 0 -0.480479 6.499500 3.616470 47 1 0 -2.253820 6.508272 3.627323 48 1 0 -1.373900 7.424022 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912592 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649891 4.233975 4.798171 0.000000 5 N 5.478329 3.878237 5.597860 2.844130 0.000000 6 N 5.966909 5.181425 6.203064 3.087250 1.352380 7 N 7.662286 5.333616 5.655875 4.496119 2.188510 8 N 2.551514 5.245230 7.419558 2.769259 4.370997 9 N 9.342702 12.664018 13.174809 9.013437 10.137367 10 C 7.245785 5.847613 6.185646 4.064756 2.084073 11 C 6.630800 4.027318 5.250099 3.809346 1.344015 12 C 4.116629 2.997534 5.824503 2.421399 1.448513 13 C 4.044726 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698700 3.805795 5.595822 2.957751 5.055970 16 C 1.735131 4.216574 7.166719 2.940512 4.274552 17 C 1.718676 6.329077 9.533680 4.990692 5.948561 18 C 2.540310 6.336587 8.793459 4.088605 5.349909 19 C 8.188291 11.553493 12.277541 7.984609 9.145307 20 C 3.985198 7.619491 9.496115 4.762895 6.048658 21 C 4.700393 8.699371 10.845635 6.079205 7.033748 22 C 6.072947 9.922680 11.644792 6.964006 7.935987 23 C 6.758911 10.192084 11.232517 6.768062 7.978594 24 C 6.291655 9.293170 9.936082 5.616481 7.124741 25 C 4.977407 7.977664 8.996443 4.482293 6.110462 26 C 5.272016 2.370511 3.620361 2.359418 3.015916 27 C 6.427142 3.618994 2.345918 2.652814 3.658459 28 C 7.589510 4.071031 1.345600 4.035726 4.671490 29 C 7.833574 3.614200 2.349418 4.946731 5.143868 30 C 6.920610 2.343969 3.605362 4.795836 4.706538 31 C 5.607239 1.357382 4.059424 3.682316 3.678117 32 H 8.031447 6.921875 6.834339 4.789876 3.126075 33 H 6.815800 3.428459 5.047713 4.298613 2.133718 34 H 4.126717 4.773930 5.744286 0.976757 3.226567 35 H 2.845944 2.276813 6.219223 3.354607 4.119405 36 H 2.454163 7.241799 10.612194 6.053621 6.876702 37 H 4.424176 8.704499 11.368474 6.578841 7.285070 38 H 6.770030 10.780647 12.690435 7.983538 8.781559 39 H 7.115366 9.736201 9.779962 5.803453 7.450185 40 H 4.918850 7.365172 7.991782 3.636810 5.617931 41 H 6.570410 4.507546 2.585150 2.259023 3.775762 42 H 8.865249 4.503370 2.589682 5.989543 6.111282 43 H 7.355779 2.554364 4.505760 5.762298 5.433481 44 H 4.185642 2.295045 6.138835 3.358725 2.074192 45 H 3.534328 3.822506 6.767259 2.725055 2.042798 46 H 4.195662 4.643420 5.469959 2.619016 5.176612 47 H 3.435516 4.390283 6.570784 3.937691 5.960501 48 H 4.593127 3.474834 4.882230 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436814 6.424555 0.000000 9 N 9.142707 11.224973 7.628817 0.000000 10 C 1.317460 1.358414 5.728650 9.908222 0.000000 11 C 2.200894 1.318890 5.661475 11.305707 2.087221 12 C 2.438189 3.602627 3.365136 10.020834 3.475684 13 C 3.302985 4.416525 2.969019 10.004190 4.296507 14 C 4.613320 5.899417 2.476917 10.046568 5.731518 15 C 5.742060 6.935329 3.180479 10.373893 6.785918 16 C 4.721746 6.437768 1.300356 8.885932 5.991412 17 C 6.056094 8.061177 2.302756 7.749727 7.368522 18 C 5.252263 7.373499 1.381613 6.857545 6.554322 19 C 8.217016 10.357875 6.488714 1.157267 9.068124 20 C 5.625554 7.859892 2.467325 5.383989 6.844055 21 C 6.528454 8.775512 3.729649 4.825812 7.701816 22 C 7.243617 9.488761 4.874541 3.504942 8.308115 23 C 7.164714 9.371577 5.086822 2.591442 8.136712 24 C 6.349315 8.516878 4.253990 3.506254 7.324995 25 C 5.527293 7.722168 2.875683 4.827685 6.637698 26 C 4.031316 4.377953 4.429003 11.343442 4.664805 27 C 4.406043 4.487625 5.191670 11.523258 4.790826 28 C 5.488866 5.064306 6.537642 12.839362 5.638482 29 C 6.178749 5.521617 7.207365 13.921167 6.310866 30 C 5.918397 5.428867 6.683418 13.782414 6.215441 31 C 4.911763 4.875583 5.357619 12.558060 5.440468 32 H 2.098082 2.150770 6.349073 9.607363 1.080977 33 H 3.229779 2.145388 6.157779 12.253275 3.146329 34 H 3.235885 5.018497 1.929501 8.155140 4.373621 35 H 5.091605 6.135387 3.316868 10.938079 6.148665 36 H 6.929948 8.955657 3.345055 7.701091 8.226939 37 H 6.898028 9.097810 4.065626 5.629532 8.095599 38 H 8.071053 10.295219 5.830993 3.486234 9.102862 39 H 6.606518 8.662582 4.894173 3.488737 7.462134 40 H 5.122325 7.213173 2.531141 5.640912 6.211042 41 H 4.199283 4.553894 4.943583 10.726033 4.595097 42 H 7.124703 6.246296 8.280079 14.923850 7.134945 43 H 6.711395 6.097377 7.438469 14.687997 6.981585 44 H 3.264292 3.957654 4.076522 10.949344 4.120785 45 H 2.522147 4.181758 2.755639 9.193620 3.747489 46 H 5.637462 6.960723 3.005678 9.656601 6.664928 47 H 6.639163 7.924166 3.473302 10.550672 7.744963 48 H 6.092318 6.951998 4.187285 11.338662 6.995595 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387874 1.551793 0.000000 14 C 4.799269 2.544999 1.563319 0.000000 15 C 5.895755 3.918993 2.562195 1.535135 0.000000 16 C 5.460966 2.976558 2.526617 1.506870 2.481707 17 C 7.237161 4.808355 4.825880 3.916767 4.665664 18 C 6.682250 4.390946 4.276524 3.673136 4.351134 19 C 10.351935 8.950618 8.926302 8.920864 9.277163 20 C 7.385802 5.362760 5.287020 4.937538 5.489074 21 C 8.363989 6.396532 6.524315 6.143586 6.775146 22 C 9.235668 7.470961 7.588836 7.340806 7.892285 23 C 9.235499 7.660083 7.623386 7.539374 7.942129 24 C 8.358923 6.822875 6.598881 6.600133 6.884953 25 C 7.391457 5.631166 5.347266 5.240381 5.574327 26 C 3.311996 2.515356 1.525467 2.537235 2.998610 27 C 3.731035 3.582970 2.536059 3.621110 3.663299 28 C 4.390876 4.718158 3.805955 4.763976 4.653399 29 C 4.696746 5.075495 4.348072 5.118546 5.093795 30 C 4.365330 4.385766 3.844212 4.417135 4.636445 31 C 3.675492 3.103685 2.557339 3.122549 3.616540 32 H 3.130745 4.462273 5.222132 6.634953 7.636031 33 H 1.080389 2.862037 3.592697 4.875950 5.919934 34 H 4.384466 2.659774 1.930755 2.487759 3.083547 35 H 4.915123 2.739741 2.164000 1.091829 2.153636 36 H 8.160477 5.769452 5.885358 4.952580 5.662280 37 H 8.605934 6.548367 6.812595 6.305919 7.047811 38 H 10.068560 8.329340 8.548126 8.269996 8.869709 39 H 8.607468 7.279403 6.940891 7.076524 7.227927 40 H 6.849152 5.148842 4.635152 4.618617 4.803449 41 H 4.020801 3.828562 2.732591 3.865133 3.816869 42 H 5.526921 6.122380 5.430866 6.168568 6.056902 43 H 5.009401 5.062145 4.689651 5.088550 5.347403 44 H 2.724524 1.089772 2.184637 2.815756 4.227363 45 H 3.298828 1.089333 2.176866 2.736183 4.181810 46 H 6.072194 4.220915 2.782429 2.168840 1.091215 47 H 6.848090 4.711702 3.512104 2.171720 1.091911 48 H 5.883363 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027464 2.501068 3.716758 1.398980 22 C 5.973233 4.402502 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933548 3.763098 2.452553 2.418762 25 C 4.160343 3.753869 2.487028 3.717968 1.398167 26 C 3.869714 6.254573 5.763591 10.293902 6.770144 27 C 4.878026 7.244878 6.564946 10.538135 7.382438 28 C 6.127616 8.532006 7.913567 11.874377 8.759855 29 C 6.575957 8.988993 8.555619 12.916945 9.552386 30 C 5.869605 8.217454 7.963346 12.727859 9.094800 31 C 4.530670 6.859862 6.611975 11.483301 7.765742 32 H 6.776092 7.968561 7.066404 8.861412 7.144848 33 H 5.741009 7.650161 7.229977 11.269663 8.082855 34 H 2.448333 4.198266 3.183703 7.098948 3.787534 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204843 6.597067 2.932504 37 H 4.820730 2.742291 2.723914 4.581859 2.158092 38 H 6.859416 5.066815 4.644552 2.672308 3.401577 39 H 6.183863 5.870720 4.631890 2.673248 3.401376 40 H 3.783053 4.021835 2.686337 4.590884 2.147741 41 H 4.900823 7.148286 6.294727 9.783822 6.925958 42 H 7.639238 10.054333 9.631249 13.935239 10.622323 43 H 6.509879 8.772611 8.658956 13.615410 9.865339 44 H 3.390308 5.162763 5.012908 9.863242 6.125613 45 H 2.567129 3.953393 3.546068 8.109821 4.479591 46 H 2.769494 4.793369 4.199235 8.596841 5.102565 47 H 2.685397 4.465284 4.391481 9.444800 5.586430 48 H 3.436861 5.699104 5.407453 10.257618 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034595 9.074341 9.030407 7.929634 6.722200 27 C 8.706900 9.614738 9.372729 8.158681 7.075355 28 C 10.087023 10.996330 10.732073 9.497207 8.436751 29 C 10.841936 11.850210 11.712322 10.532926 9.391961 30 C 10.317989 11.425036 11.449084 10.364588 9.136124 31 C 8.964100 10.093777 10.177024 9.143595 7.884629 32 H 7.911609 8.349573 8.073677 7.316595 6.821327 33 H 9.087904 10.044822 10.102611 9.209411 8.161443 34 H 5.111318 6.001088 5.843993 4.730847 3.544405 35 H 6.797343 8.065861 8.394497 7.543132 6.170684 36 H 2.929076 4.246128 5.260297 5.270801 4.274880 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269344 9.062937 8.689300 7.422393 6.439958 42 H 11.918749 12.916338 12.750168 11.550400 10.430814 43 H 11.041101 12.200243 12.307983 11.270267 10.009332 44 H 7.080204 8.232710 8.543706 7.774605 6.545587 45 H 5.410999 6.505201 6.800864 6.088279 4.905807 46 H 6.455754 7.444896 7.324873 6.171346 4.940067 47 H 6.781058 7.939141 8.094367 7.132294 5.818793 48 H 7.837393 8.942181 8.944711 7.837465 6.554472 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635007 5.624316 6.446040 7.207853 7.217162 33 H 3.157128 3.669689 4.074458 4.071744 3.605421 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044747 4.092803 36 H 7.308934 8.320414 9.602254 10.029062 9.213592 37 H 8.333483 9.146126 10.511848 11.152725 10.504668 38 H 10.049753 10.635819 12.019110 12.842916 12.371278 39 H 8.154146 8.199424 9.485691 10.614114 10.587050 40 H 5.908120 6.144779 7.484273 8.489298 8.325901 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736719 3.983698 4.915470 4.970128 4.035676 45 H 3.460783 4.488898 5.708139 6.128151 5.421871 46 H 3.319672 3.649497 4.729398 5.435581 5.219405 47 H 4.008631 4.724916 5.635380 5.959183 5.407618 48 H 2.672430 3.194765 3.928537 4.238829 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478647 0.000000 33 H 3.111007 4.160716 0.000000 34 H 4.435242 5.004060 4.964411 0.000000 35 H 2.826505 7.126601 4.787637 3.488938 0.000000 36 H 7.858767 8.777858 8.578485 5.238591 5.210598 37 H 9.129079 8.372506 9.263767 5.639237 6.806676 38 H 11.024694 9.101844 10.880991 7.023342 8.932359 39 H 9.441616 7.364098 9.483585 5.015688 8.082013 40 H 7.132782 6.461924 7.580666 2.761182 5.632135 41 H 3.363317 5.285659 4.228025 3.181216 4.520390 42 H 3.383823 7.987993 4.836134 6.933093 6.051104 43 H 2.132349 8.003813 4.109341 6.554703 4.561180 44 H 2.796547 5.157871 2.684946 3.642914 2.565391 45 H 4.097461 4.597670 3.787440 2.557349 3.027413 46 H 4.243297 7.408116 6.250035 2.659228 3.059987 47 H 4.430734 8.591760 6.841200 3.889454 2.515438 48 H 3.071873 7.889226 5.747735 3.759634 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316783 0.000000 38 H 4.708833 2.456552 0.000000 39 H 6.282351 4.951177 4.297158 0.000000 40 H 4.743918 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819869 10.106344 7.360466 5.463446 42 H 11.090377 12.235017 13.914204 11.590686 9.507951 43 H 9.719731 11.143853 13.114557 11.545675 9.241617 44 H 6.058445 7.090641 9.037105 8.289185 6.108454 45 H 4.861883 5.513414 7.321441 6.658352 4.598259 46 H 5.801133 6.886458 8.469185 6.398302 4.060805 47 H 5.352436 6.962342 8.867706 7.551718 5.161245 48 H 6.692330 8.111157 9.929694 8.105105 5.719162 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969108 4.509651 0.000000 45 H 4.571748 7.185847 6.067297 1.770541 0.000000 46 H 3.490888 6.389660 6.052985 4.763501 4.409062 47 H 4.893820 6.872698 5.986169 4.913119 4.827653 48 H 3.557319 5.134216 4.548549 4.419581 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753459399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000009 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1291 861. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2914 2427. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000140 0.000000335 0.000000046 2 9 0.000000291 0.000000833 0.000000473 3 9 -0.000000054 0.000000569 0.000000080 4 8 -0.000000022 0.000000014 -0.000000072 5 7 0.000000435 -0.000000040 0.000000354 6 7 0.000000554 -0.000000543 0.000000439 7 7 0.000000506 -0.000000287 0.000000693 8 7 -0.000000185 -0.000000012 -0.000000176 9 7 -0.000000556 -0.000001611 -0.000000881 10 6 0.000000537 -0.000000426 0.000000277 11 6 0.000000669 0.000000199 0.000000561 12 6 0.000000255 0.000000086 0.000000330 13 6 0.000000047 0.000000198 0.000000189 14 6 -0.000000068 0.000000475 0.000000009 15 6 -0.000000310 0.000000624 -0.000000180 16 6 0.000000064 0.000000235 0.000000030 17 6 -0.000000125 -0.000000005 -0.000000123 18 6 -0.000000171 -0.000000174 -0.000000253 19 6 -0.000000232 -0.000001530 -0.000000547 20 6 -0.000000244 -0.000000497 -0.000000345 21 6 -0.000000223 -0.000000726 -0.000000356 22 6 -0.000000420 -0.000000976 -0.000000436 23 6 -0.000000401 -0.000001074 -0.000000657 24 6 -0.000000352 -0.000000860 -0.000000686 25 6 -0.000000349 -0.000000556 -0.000000475 26 6 0.000000091 0.000000505 0.000000226 27 6 0.000000093 0.000000412 0.000000024 28 6 0.000000006 0.000000672 0.000000144 29 6 0.000000154 0.000000882 0.000000357 30 6 0.000000271 0.000000964 0.000000405 31 6 0.000000126 0.000000832 0.000000309 32 1 0.000000552 -0.000000757 0.000000404 33 1 0.000000602 0.000000246 0.000000713 34 1 -0.000000135 -0.000000062 -0.000000108 35 1 0.000000028 0.000000659 0.000000154 36 1 -0.000000149 -0.000000066 -0.000000156 37 1 -0.000000126 -0.000000669 -0.000000243 38 1 -0.000000249 -0.000001187 -0.000000449 39 1 -0.000000441 -0.000000963 -0.000000676 40 1 -0.000000339 -0.000000434 -0.000000446 41 1 -0.000000077 0.000000225 -0.000000023 42 1 0.000000167 0.000001047 0.000000399 43 1 0.000000333 0.000001162 0.000000576 44 1 0.000000396 0.000000322 0.000000458 45 1 0.000000264 -0.000000019 0.000000324 46 1 -0.000000387 0.000000437 -0.000000302 47 1 -0.000000395 0.000000745 -0.000000243 48 1 -0.000000290 0.000000795 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001611 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000088 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= -9.09D-13 DEPred=-4.64D-12 R= 1.96D-01 Trust test= 1.96D-01 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.15929018D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-9.589070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977018 7.926743 6.671588 2 9 0 -1.995448 10.816320 2.821843 3 9 0 2.361762 9.384815 -0.060065 4 8 0 1.085297 8.420409 4.463540 5 7 0 1.126610 11.194098 5.091330 6 7 0 2.136311 10.915646 5.946841 7 7 0 2.712302 12.610455 4.572591 8 7 0 -0.491015 7.381826 6.489717 9 7 0 3.766930 4.254453 11.993201 10 6 0 3.059233 11.788180 5.596697 11 6 0 1.491608 12.203765 4.282797 12 6 0 -0.102484 10.427919 5.113357 13 6 0 -0.055447 9.191590 4.176692 14 6 0 -1.349967 8.337173 4.372018 15 6 0 -1.364822 7.114937 3.443278 16 6 0 -1.476353 7.878739 5.801887 17 6 0 -2.193042 7.230495 8.033377 18 6 0 -0.873621 7.014386 7.765435 19 6 0 2.984401 4.723186 11.281019 20 6 0 0.121730 6.432063 8.682932 21 6 0 -0.114361 6.373191 10.060590 22 6 0 0.817829 5.811623 10.914942 23 6 0 2.013763 5.303445 10.398963 24 6 0 2.264852 5.364405 9.025779 25 6 0 1.323538 5.925142 8.179386 26 6 0 0.066502 9.650685 2.727068 27 6 0 1.175786 9.299292 1.962180 28 6 0 1.278312 9.739972 0.654526 29 6 0 0.313157 10.529162 0.055920 30 6 0 -0.798738 10.887142 0.807628 31 6 0 -0.898461 10.445650 2.113528 32 1 0 4.014176 11.838624 6.100732 33 1 0 0.844407 12.606733 3.517298 34 1 0 0.922084 7.982219 5.321097 35 1 0 -2.207817 8.970860 4.138301 36 1 0 -2.743239 7.005176 8.934102 37 1 0 -1.027620 6.784210 10.475235 38 1 0 0.628336 5.771986 11.981171 39 1 0 3.192671 4.970693 8.627413 40 1 0 1.513005 5.967385 7.114105 41 1 0 1.952777 8.683994 2.394437 42 1 0 0.432504 10.852807 -0.970789 43 1 0 -1.588961 11.502908 0.395294 44 1 0 -0.928824 11.082224 4.836501 45 1 0 -0.243695 10.104443 6.143925 46 1 0 -0.480518 6.499498 3.616457 47 1 0 -2.253859 6.508299 3.627323 48 1 0 -1.373933 7.424042 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912604 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649902 4.233975 4.798171 0.000000 5 N 5.478375 3.878213 5.597855 2.844148 0.000000 6 N 5.966987 5.181400 6.202998 3.087235 1.352380 7 N 7.662330 5.333568 5.655894 4.496167 2.188510 8 N 2.551514 5.245223 7.419565 2.769261 4.370997 9 N 9.342704 12.664001 13.174837 9.013443 10.137347 10 C 7.245855 5.847574 6.185595 4.064769 2.084073 11 C 6.630827 4.027276 5.250152 3.809402 1.344015 12 C 4.116662 2.997533 5.824506 2.421401 1.448513 13 C 4.044740 2.870360 4.881634 1.406520 2.498772 14 C 2.846712 2.994305 5.875189 2.438405 3.848749 15 C 3.698675 3.805799 5.595818 2.957748 5.055973 16 C 1.735132 4.216575 7.166719 2.940515 4.274565 17 C 1.718676 6.329081 9.533684 4.990705 5.948603 18 C 2.540310 6.336584 8.793468 4.088615 5.349930 19 C 8.188293 11.553477 12.277567 7.984615 9.145290 20 C 3.985199 7.619483 9.496130 4.762904 6.048667 21 C 4.700389 8.699388 10.845678 6.079248 7.033826 22 C 6.072944 9.922690 11.644836 6.964043 7.936047 23 C 6.758914 10.192071 11.232540 6.768070 7.978584 24 C 6.291661 9.293135 9.936078 5.616452 7.124662 25 C 4.977414 7.977629 8.996433 4.482257 6.110382 26 C 5.272023 2.370511 3.620362 2.359419 3.015905 27 C 6.427145 3.618994 2.345918 2.652814 3.658454 28 C 7.589511 4.071031 1.345600 4.035726 4.671480 29 C 7.833575 3.614200 2.349418 4.946731 5.143850 30 C 6.920614 2.343969 3.605362 4.795836 4.706516 31 C 5.607246 1.357383 4.059424 3.682316 3.678096 32 H 8.031530 6.921835 6.834257 4.789877 3.126075 33 H 6.815801 3.428412 5.047836 4.298687 2.133718 34 H 4.126731 4.773928 5.744288 0.976756 3.226575 35 H 2.845944 2.276814 6.219219 3.354605 4.119400 36 H 2.454161 7.241804 10.612198 6.053635 6.876750 37 H 4.424168 8.704540 11.368536 6.578909 7.285208 38 H 6.770024 10.780670 12.690495 7.983592 8.781656 39 H 7.115374 9.736148 9.779937 5.803396 7.450051 40 H 4.918863 7.365116 7.991741 3.636723 5.617780 41 H 6.570414 4.507546 2.585150 2.259023 3.775766 42 H 8.865248 4.503370 2.589682 5.989543 6.111264 43 H 7.355782 2.554363 4.505760 5.762298 5.433456 44 H 4.185655 2.295046 6.138852 3.358726 2.074189 45 H 3.534383 3.822517 6.767256 2.725048 2.042802 46 H 4.195638 4.643423 5.469956 2.619012 5.176619 47 H 3.435476 4.390287 6.570778 3.937688 5.960503 48 H 4.593105 3.474840 4.882224 3.363342 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436828 6.424576 0.000000 9 N 9.142696 11.224993 7.628820 0.000000 10 C 1.317460 1.358414 5.728674 9.908237 0.000000 11 C 2.200895 1.318890 5.661483 11.305706 2.087221 12 C 2.438192 3.602626 3.365116 10.020794 3.475685 13 C 3.302968 4.416538 2.969014 10.004184 4.296502 14 C 4.613321 5.899424 2.476920 10.046575 5.731521 15 C 5.742051 6.935344 3.180497 10.373931 6.785917 16 C 4.721774 6.437789 1.300355 8.885935 5.991441 17 C 6.056176 8.061228 2.302755 7.749730 7.368602 18 C 5.252314 7.373539 1.381613 6.857547 6.554378 19 C 8.217011 10.357898 6.488718 1.157267 9.068145 20 C 5.625589 7.859930 2.467326 5.383990 6.844105 21 C 6.528580 8.775626 3.729658 4.825812 7.701958 22 C 7.243719 9.488864 4.874549 3.504942 8.308240 23 C 7.164720 9.371604 5.086825 2.591442 8.136741 24 C 6.349224 8.516826 4.253987 3.506255 7.324925 25 C 5.527204 7.722114 2.875676 4.827686 6.637630 26 C 4.031274 4.377950 4.429004 11.343444 4.664771 27 C 4.405988 4.487641 5.191675 11.523272 4.790787 28 C 5.488804 5.064310 6.537647 12.839380 5.638429 29 C 6.178690 5.521594 7.207368 13.921178 6.310805 30 C 5.918347 5.428826 6.683417 13.782414 6.215383 31 C 4.911724 4.875550 5.357617 12.558055 5.440422 32 H 2.098082 2.150770 6.349103 9.607392 1.080977 33 H 3.229779 2.145388 6.157782 12.253271 3.146329 34 H 3.235876 5.018536 1.929506 8.155144 4.373637 35 H 5.091607 6.135375 3.316866 10.938079 6.148660 36 H 6.930044 8.955716 3.345055 7.701095 8.227034 37 H 6.898230 9.097986 4.065642 5.629530 8.095815 38 H 8.071206 10.295369 5.831003 3.486233 9.103041 39 H 6.606347 8.662465 4.894165 3.488739 7.461982 40 H 5.122138 7.213042 2.531126 5.640912 6.210878 41 H 4.199229 4.553935 4.943590 10.726055 4.595071 42 H 7.124641 6.246269 8.280081 14.923864 7.134879 43 H 6.711348 6.097322 7.438467 14.687992 6.981524 44 H 3.264300 3.957643 4.076487 10.949289 4.120785 45 H 2.522166 4.181758 2.755610 9.193560 3.747501 46 H 5.637450 6.960753 3.005701 9.656650 6.664934 47 H 6.639161 7.924178 3.473322 10.550718 7.744967 48 H 6.092296 6.952004 4.187301 11.338701 6.995581 11 12 13 14 15 11 C 0.000000 12 C 2.526775 0.000000 13 C 3.387896 1.551793 0.000000 14 C 4.799276 2.544998 1.563318 0.000000 15 C 5.895774 3.918993 2.562195 1.535135 0.000000 16 C 5.460977 2.976559 2.526619 1.506870 2.481707 17 C 7.237190 4.808374 4.825890 3.916766 4.665652 18 C 6.682270 4.390942 4.276528 3.673138 4.351141 19 C 10.351937 8.950580 8.926296 8.920871 9.277198 20 C 7.385818 5.362742 5.287020 4.937541 5.489092 21 C 8.364068 6.396567 6.524346 6.143598 6.775150 22 C 9.235735 7.470980 7.588860 7.340817 7.892298 23 C 9.235505 7.660050 7.623382 7.539380 7.942160 24 C 8.358865 6.822792 6.598846 6.600133 6.884999 25 C 7.391398 5.631081 5.347227 5.240379 5.574371 26 C 3.312014 2.515357 1.525467 2.537235 2.998610 27 C 3.731081 3.582972 2.536060 3.621108 3.663297 28 C 4.390913 4.718161 3.805955 4.763974 4.653397 29 C 4.696757 5.075497 4.348072 5.118545 5.093793 30 C 4.365316 4.385767 3.844213 4.417134 4.636445 31 C 3.675477 3.103686 2.557340 3.122549 3.616542 32 H 3.130745 4.462274 5.222121 6.634956 7.636026 33 H 1.080389 2.862034 3.592735 4.875958 5.919965 34 H 4.384504 2.659763 1.930752 2.487762 3.083557 35 H 4.915109 2.739741 2.163999 1.091829 2.153636 36 H 8.160508 5.769475 5.885369 4.952578 5.662264 37 H 8.606067 6.548452 6.812653 6.305938 7.047802 38 H 10.068664 8.329386 8.548166 8.270010 8.869714 39 H 8.607360 7.279282 6.940832 7.076520 7.227986 40 H 6.849029 5.148705 4.635076 4.618609 4.803513 41 H 4.020867 3.828564 2.732591 3.865131 3.816866 42 H 5.526930 6.122383 5.430866 6.168566 6.056900 43 H 5.009369 5.062147 4.689651 5.088549 5.347404 44 H 2.724506 1.089771 2.184636 2.815744 4.227355 45 H 3.298822 1.089333 2.176865 2.736190 4.181814 46 H 6.072228 4.220914 2.782428 2.168840 1.091215 47 H 6.848102 4.711701 3.512103 2.171720 1.091911 48 H 5.883379 4.244958 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738005 6.606035 5.700286 0.000000 20 C 3.598217 2.533295 1.473643 4.226724 0.000000 21 C 4.717865 3.027454 2.501069 3.716758 1.398980 22 C 5.973238 4.402495 3.771875 2.452089 2.418960 23 C 6.320298 5.196800 4.266120 1.434176 2.792549 24 C 5.541838 4.933556 3.763100 2.452554 2.418762 25 C 4.160341 3.753878 2.487030 3.717968 1.398167 26 C 3.869716 6.254580 5.763596 10.293904 6.770147 27 C 4.878028 7.244884 6.564954 10.538149 7.382448 28 C 6.127617 8.532011 7.913574 11.874394 8.759866 29 C 6.575957 8.988996 8.555624 12.916955 9.552392 30 C 5.869605 8.217456 7.963348 12.727859 9.094801 31 C 4.530671 6.859867 6.611977 11.483297 7.765742 32 H 6.776127 7.968659 7.066474 8.861448 7.144914 33 H 5.741010 7.650163 7.229981 11.269660 8.082858 34 H 2.448339 4.198281 3.183716 7.098952 3.787544 35 H 2.120209 4.266229 4.331740 9.798994 5.703153 36 H 3.489826 1.079255 2.204845 6.597072 2.932506 37 H 4.820741 2.742271 2.723915 4.581858 2.158093 38 H 6.859423 5.066804 4.644552 2.672308 3.401578 39 H 6.183859 5.870732 4.631891 2.673249 3.401377 40 H 3.783048 4.021852 2.686341 4.590883 2.147741 41 H 4.900824 7.148295 6.294738 9.783843 6.925973 42 H 7.639238 10.054334 9.631254 13.935251 10.622330 43 H 6.509879 8.772612 8.658956 13.615406 9.865337 44 H 3.390291 5.162759 5.012884 9.863189 6.125578 45 H 2.567137 3.953424 3.546062 8.109764 4.479562 46 H 2.769494 4.793358 4.199245 8.596887 5.102590 47 H 2.685396 4.465263 4.391486 9.444843 5.586449 48 H 3.436861 5.699093 5.407460 10.257654 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406126 1.384514 0.000000 26 C 8.034626 9.074369 9.030409 7.929609 6.722171 27 C 8.706939 9.614775 9.372742 8.158665 7.075335 28 C 10.087061 10.996368 10.732088 9.497195 8.436735 29 C 10.841968 11.850241 11.712332 10.532910 9.391941 30 C 10.318015 11.425059 11.449085 10.364565 9.136099 31 C 8.964125 10.093797 10.177021 9.143567 7.884599 32 H 7.911779 8.349730 8.073723 7.316525 6.821261 33 H 9.087956 10.044867 10.102610 9.209361 8.161390 34 H 5.111359 6.001122 5.843999 4.730819 3.544369 35 H 6.797349 8.065865 8.394496 7.543125 6.170676 36 H 2.929058 4.246116 5.260302 5.270817 4.274897 37 H 1.083932 2.131889 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867487 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867026 3.388491 2.140877 1.082823 41 H 8.269388 9.062981 8.689319 7.422382 6.439941 42 H 11.918781 12.916370 12.750179 11.550386 10.430797 43 H 11.041122 12.200260 12.307979 11.270242 10.009306 44 H 7.080216 8.232708 8.543658 7.774514 6.545496 45 H 5.411030 6.505209 6.800813 6.088173 4.905699 46 H 6.455763 7.444915 7.324915 6.171407 4.940124 47 H 6.781049 7.939145 8.094404 7.132361 5.818859 48 H 7.837400 8.942195 8.944742 7.837508 6.554512 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634963 5.624257 6.445963 7.207772 7.217091 33 H 3.157185 3.669791 4.074562 4.071813 3.605444 34 H 3.200747 3.616817 4.999347 5.880458 5.636595 35 H 2.761569 4.036352 4.988117 5.044744 4.092801 36 H 7.308941 8.320421 9.602258 10.029064 9.213594 37 H 8.333539 9.146187 10.511906 11.152778 10.504716 38 H 10.049795 10.635871 12.019162 12.842961 12.371314 39 H 8.154099 8.199385 9.485658 10.614079 10.587008 40 H 5.908059 6.144725 7.484227 8.489253 8.325852 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736728 3.983710 4.915486 4.970145 4.035690 45 H 3.460784 4.488895 5.708138 6.128153 5.421877 46 H 3.319673 3.649496 4.729396 5.435580 5.219406 47 H 4.008631 4.724913 5.635376 5.959180 5.407617 48 H 2.672431 3.194762 3.928533 4.238826 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478593 0.000000 33 H 3.111019 4.160716 0.000000 34 H 4.435242 5.004070 4.964458 0.000000 35 H 2.826504 7.126598 4.787618 3.488940 0.000000 36 H 7.858772 8.777976 8.578485 5.238608 5.210595 37 H 9.129128 8.372759 9.263862 5.639301 6.806691 38 H 11.024728 9.102064 10.881066 7.023390 8.932367 39 H 9.441568 7.363930 9.483498 5.015634 8.082001 40 H 7.132727 6.461751 7.580566 2.761091 5.632122 41 H 3.363317 5.285610 4.228142 3.181219 4.520387 42 H 3.383823 7.987904 4.836202 6.933094 6.051101 43 H 2.132349 8.003740 4.109332 6.554703 4.561178 44 H 2.796557 5.157874 2.684915 3.642900 2.565378 45 H 4.097467 4.597685 3.787425 2.557327 3.027427 46 H 4.243299 7.408114 6.250086 2.659239 3.059987 47 H 4.430735 8.591762 6.841217 3.889463 2.515438 48 H 3.071875 7.889203 5.747772 3.759642 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316736 0.000000 38 H 4.708812 2.456549 0.000000 39 H 6.282373 4.951176 4.297159 0.000000 40 H 4.743945 4.291757 4.950672 2.470784 0.000000 41 H 8.224245 8.819934 10.106404 7.360430 5.463390 42 H 11.090378 12.235069 13.914250 11.590655 9.507909 43 H 9.719732 11.143896 13.114588 11.545632 9.241570 44 H 6.058445 7.090699 9.037129 8.289062 6.108321 45 H 4.861920 5.513505 7.321480 6.658207 4.598097 46 H 5.801118 6.886452 8.469196 6.398378 4.060889 47 H 5.352409 6.962305 8.867693 7.551809 5.161347 48 H 6.692314 8.111153 9.929702 8.105160 5.719217 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474238 5.969126 4.509664 0.000000 45 H 4.571742 7.185850 6.067305 1.770541 0.000000 46 H 3.490885 6.389658 6.052987 4.763493 4.409060 47 H 4.893817 6.872695 5.986169 4.913107 4.827660 48 H 3.557314 5.134213 4.548551 4.419578 4.743744 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301523 0.0724438 0.0654631 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4746506577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000023 -0.000026 0.000033 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3267. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1282 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3267. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2440 2173. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000053 0.000000368 -0.000000030 2 9 0.000000333 0.000000807 0.000000426 3 9 -0.000000079 0.000000607 0.000000086 4 8 -0.000000064 0.000000048 -0.000000014 5 7 0.000000425 0.000000124 0.000000326 6 7 0.000000352 -0.000000284 0.000000306 7 7 0.000000621 -0.000000268 0.000000427 8 7 -0.000000087 -0.000000061 -0.000000033 9 7 -0.000000488 -0.000001656 -0.000000843 10 6 0.000000558 -0.000000554 0.000000688 11 6 0.000000622 -0.000000148 0.000000620 12 6 0.000000261 -0.000000012 0.000000358 13 6 0.000000118 0.000000519 0.000000026 14 6 -0.000000102 0.000000342 0.000000079 15 6 -0.000000213 0.000000662 -0.000000137 16 6 -0.000000284 0.000000242 -0.000000073 17 6 -0.000000254 -0.000000046 -0.000000102 18 6 -0.000000097 -0.000000096 -0.000000456 19 6 -0.000000510 -0.000001358 -0.000000796 20 6 -0.000000217 -0.000000555 -0.000000172 21 6 -0.000000173 -0.000000637 -0.000000374 22 6 -0.000000036 -0.000001052 -0.000000545 23 6 -0.000000457 -0.000001060 -0.000000578 24 6 -0.000000447 -0.000000949 -0.000000480 25 6 -0.000000331 -0.000000713 -0.000000455 26 6 0.000000087 0.000000456 0.000000237 27 6 0.000000008 0.000000449 0.000000095 28 6 0.000000065 0.000000593 0.000000228 29 6 0.000000152 0.000000933 0.000000312 30 6 0.000000252 0.000000948 0.000000400 31 6 0.000000134 0.000000766 0.000000491 32 1 0.000000599 -0.000000666 0.000000430 33 1 0.000000632 0.000000212 0.000000640 34 1 -0.000000059 -0.000000099 -0.000000082 35 1 -0.000000011 0.000000647 0.000000134 36 1 -0.000000086 -0.000000096 -0.000000136 37 1 -0.000000128 -0.000000548 -0.000000258 38 1 -0.000000214 -0.000001111 -0.000000483 39 1 -0.000000514 -0.000001022 -0.000000679 40 1 -0.000000404 -0.000000466 -0.000000509 41 1 -0.000000077 0.000000255 -0.000000035 42 1 0.000000155 0.000001058 0.000000387 43 1 0.000000315 0.000001165 0.000000543 44 1 0.000000396 0.000000347 0.000000444 45 1 0.000000349 -0.000000040 0.000000277 46 1 -0.000000440 0.000000444 -0.000000328 47 1 -0.000000434 0.000000707 -0.000000246 48 1 -0.000000285 0.000000799 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001656 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000070 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= 6.46D-11 DEPred=-9.59D-11 R=-6.73D-01 Trust test=-6.73D-01 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.26092894D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54684 0.45316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 -0.00000 2.84757 R25 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 0.00000 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0.00000 -0.00000 -0.00000 3.14084 D97 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 -0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 -0.00000 0.00000 -0.00000 3.13812 D100 0.00407 0.00000 -0.00000 0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 -0.00000 0.00000 -3.12619 D102 0.01442 0.00000 0.00000 -0.00000 0.00000 0.01442 D103 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D105 -0.01243 -0.00000 -0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 -0.00000 0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00006 D111 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D115 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 -0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.854903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977015 7.926751 6.671592 2 9 0 -1.995459 10.816308 2.821831 3 9 0 2.361772 9.384826 -0.060056 4 8 0 1.085297 8.420425 4.463547 5 7 0 1.126596 11.194105 5.091338 6 7 0 2.136276 10.915669 5.946879 7 7 0 2.712307 12.610443 4.572603 8 7 0 -0.491014 7.381825 6.489714 9 7 0 3.766934 4.254436 11.993185 10 6 0 3.059209 11.788191 5.596737 11 6 0 1.491618 12.203751 4.282789 12 6 0 -0.102500 10.427928 5.113353 13 6 0 -0.055452 9.191596 4.176693 14 6 0 -1.349967 8.337171 4.372017 15 6 0 -1.364810 7.114933 3.443278 16 6 0 -1.476352 7.878740 5.801886 17 6 0 -2.193037 7.230504 8.033379 18 6 0 -0.873617 7.014390 7.765434 19 6 0 2.984404 4.723173 11.281006 20 6 0 0.121734 6.432063 8.682928 21 6 0 -0.114337 6.373229 10.060591 22 6 0 0.817854 5.811657 10.914941 23 6 0 2.013766 5.303437 10.398953 24 6 0 2.264835 5.364360 9.025764 25 6 0 1.323521 5.925102 8.179374 26 6 0 0.066500 9.650688 2.727068 27 6 0 1.175789 9.299300 1.962185 28 6 0 1.278318 9.739977 0.654530 29 6 0 0.313159 10.529159 0.055919 30 6 0 -0.798741 10.887133 0.807621 31 6 0 -0.898466 10.445644 2.113521 32 1 0 4.014140 11.838644 6.100794 33 1 0 0.844437 12.606703 3.517264 34 1 0 0.922082 7.982231 5.321102 35 1 0 -2.207820 8.970852 4.138295 36 1 0 -2.743231 7.005187 8.934107 37 1 0 -1.027578 6.784282 10.475241 38 1 0 0.628378 5.772049 11.981174 39 1 0 3.192637 4.970615 8.627392 40 1 0 1.512971 5.967317 7.114088 41 1 0 1.952783 8.684008 2.394447 42 1 0 0.432509 10.852802 -0.970791 43 1 0 -1.588966 11.502893 0.395282 44 1 0 -0.928837 11.082232 4.836486 45 1 0 -0.243720 10.104456 6.143920 46 1 0 -0.480503 6.499500 3.616461 47 1 0 -2.253844 6.508290 3.627322 48 1 0 -1.373920 7.424036 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912601 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649898 4.233975 4.798171 0.000000 5 N 5.478360 3.878223 5.597857 2.844139 0.000000 6 N 5.966957 5.181412 6.203031 3.087243 1.352380 7 N 7.662317 5.333589 5.655883 4.496143 2.188510 8 N 2.551514 5.245226 7.419561 2.769260 4.370996 9 N 9.342703 12.664007 13.174824 9.013439 10.137352 10 C 7.245829 5.847592 6.185620 4.064763 2.084073 11 C 6.630821 4.027295 5.250125 3.809374 1.344015 12 C 4.116653 2.997533 5.824505 2.421400 1.448513 13 C 4.044735 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994304 5.875190 2.438405 3.848748 15 C 3.698683 3.805797 5.595818 2.957750 5.055972 16 C 1.735132 4.216575 7.166718 2.940514 4.274560 17 C 1.718676 6.329081 9.533682 4.990700 5.948589 18 C 2.540310 6.336586 8.793463 4.088610 5.349922 19 C 8.188292 11.553483 12.277555 7.984611 9.145294 20 C 3.985199 7.619486 9.496123 4.762900 6.048663 21 C 4.700391 8.699381 10.845660 6.079230 7.033793 22 C 6.072945 9.922686 11.644817 6.964027 7.936021 23 C 6.758913 10.192076 11.232529 6.768066 7.978586 24 C 6.291658 9.293149 9.936079 5.616463 7.124691 25 C 4.977411 7.977643 8.996436 4.482271 6.110413 26 C 5.272021 2.370511 3.620362 2.359419 3.015910 27 C 6.427144 3.618994 2.345918 2.652814 3.658456 28 C 7.589511 4.071031 1.345600 4.035726 4.671485 29 C 7.833575 3.614200 2.349418 4.946731 5.143858 30 C 6.920614 2.343969 3.605362 4.795836 4.706526 31 C 5.607244 1.357382 4.059424 3.682316 3.678106 32 H 8.031498 6.921853 6.834297 4.789877 3.126075 33 H 6.815807 3.428432 5.047773 4.298649 2.133718 34 H 4.126725 4.773929 5.744287 0.976756 3.226570 35 H 2.845945 2.276814 6.219220 3.354606 4.119402 36 H 2.454162 7.241804 10.612196 6.053629 6.876734 37 H 4.424171 8.704523 11.368510 6.578881 7.285151 38 H 6.770027 10.780660 12.690470 7.983569 8.781615 39 H 7.115370 9.736170 9.779946 5.803419 7.450103 40 H 4.918858 7.365139 7.991757 3.636758 5.617840 41 H 6.570412 4.507546 2.585150 2.259023 3.775764 42 H 8.865249 4.503370 2.589682 5.989543 6.111272 43 H 7.355782 2.554364 4.505760 5.762298 5.433467 44 H 4.185655 2.295046 6.138845 3.358726 2.074191 45 H 3.534365 3.822512 6.767258 2.725050 2.042800 46 H 4.195645 4.643422 5.469956 2.619015 5.176616 47 H 3.435489 4.390285 6.570779 3.937689 5.960502 48 H 4.593112 3.474837 4.882225 3.363344 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436820 6.424564 0.000000 9 N 9.142696 11.224978 7.628819 0.000000 10 C 1.317460 1.358414 5.728662 9.908223 0.000000 11 C 2.200894 1.318890 5.661477 11.305701 2.087221 12 C 2.438191 3.602626 3.365124 10.020809 3.475685 13 C 3.302977 4.416531 2.969016 10.004186 4.296504 14 C 4.613321 5.899420 2.476919 10.046572 5.731520 15 C 5.742056 6.935336 3.180490 10.373916 6.785917 16 C 4.721763 6.437780 1.300355 8.885934 5.991429 17 C 6.056143 8.061210 2.302755 7.749728 7.368571 18 C 5.252292 7.373522 1.381613 6.857546 6.554353 19 C 8.217008 10.357882 6.488716 1.157267 9.068130 20 C 5.625572 7.859912 2.467326 5.383989 6.844081 21 C 6.528525 8.775577 3.729654 4.825812 7.701896 22 C 7.243673 9.488818 4.874546 3.504942 8.308184 23 C 7.164713 9.371587 5.086824 2.591442 8.136724 24 C 6.349259 8.516841 4.253988 3.506255 7.324948 25 C 5.527238 7.722131 2.875679 4.827685 6.637654 26 C 4.031294 4.377950 4.429003 11.343442 4.664787 27 C 4.406015 4.487632 5.191672 11.523265 4.790806 28 C 5.488834 5.064306 6.537644 12.839372 5.638454 29 C 6.178718 5.521602 7.207366 13.921172 6.310834 30 C 5.918371 5.428844 6.683417 13.782413 6.215410 31 C 4.911742 4.875564 5.357618 12.558056 5.440443 32 H 2.098082 2.150770 6.349087 9.607372 1.080977 33 H 3.229779 2.145388 6.157779 12.253268 3.146329 34 H 3.235880 5.018516 1.929503 8.155141 4.373628 35 H 5.091606 6.135380 3.316866 10.938079 6.148663 36 H 6.930006 8.955696 3.345055 7.701093 8.226997 37 H 6.898144 9.097913 4.065635 5.629531 8.095724 38 H 8.071139 10.295305 5.830999 3.486233 9.102963 39 H 6.606414 8.662505 4.894168 3.488738 7.462038 40 H 5.122213 7.213090 2.531133 5.640912 6.210941 41 H 4.199257 4.553914 4.943586 10.726045 4.595084 42 H 7.124671 6.246279 8.280080 14.923857 7.134910 43 H 6.711370 6.097346 7.438468 14.687993 6.981552 44 H 3.264296 3.957649 4.076502 10.949311 4.120785 45 H 2.522156 4.181758 2.755621 9.193584 3.747495 46 H 5.637457 6.960737 3.005692 9.656631 6.664932 47 H 6.639163 7.924171 3.473315 10.550701 7.744966 48 H 6.092307 6.951999 4.187295 11.338686 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387884 1.551793 0.000000 14 C 4.799272 2.544999 1.563318 0.000000 15 C 5.895764 3.918993 2.562195 1.535135 0.000000 16 C 5.460973 2.976560 2.526619 1.506870 2.481707 17 C 7.237182 4.808370 4.825887 3.916766 4.665656 18 C 6.682262 4.390945 4.276527 3.673137 4.351138 19 C 10.351932 8.950595 8.926298 8.920868 9.277184 20 C 7.385810 5.362750 5.287020 4.937540 5.489085 21 C 8.364035 6.396553 6.524333 6.143593 6.775149 22 C 9.235706 7.470972 7.588849 7.340812 7.892293 23 C 9.235499 7.660063 7.623383 7.539377 7.942148 24 C 8.358884 6.822826 6.598860 6.600133 6.884982 25 C 7.391419 5.631116 5.347243 5.240380 5.574354 26 C 3.312003 2.515357 1.525467 2.537235 2.998609 27 C 3.731057 3.582971 2.536059 3.621108 3.663296 28 C 4.390893 4.718160 3.805955 4.763974 4.653396 29 C 4.696750 5.075496 4.348072 5.118545 5.093793 30 C 4.365320 4.385767 3.844213 4.417134 4.636444 31 C 3.675482 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462274 5.222127 6.634955 7.636029 33 H 1.080389 2.862036 3.592715 4.875953 5.919948 34 H 4.384484 2.659768 1.930753 2.487761 3.083554 35 H 4.915115 2.739741 2.163999 1.091829 2.153636 36 H 8.160501 5.769469 5.885366 4.952579 5.662269 37 H 8.606013 6.548418 6.812628 6.305930 7.047805 38 H 10.068620 8.329367 8.548149 8.270004 8.869712 39 H 8.607398 7.279331 6.940856 7.076522 7.227963 40 H 6.849075 5.148761 4.635107 4.618612 4.803488 41 H 4.020834 3.828563 2.732591 3.865131 3.816866 42 H 5.526923 6.122382 5.430866 6.168567 6.056900 43 H 5.009382 5.062146 4.689651 5.088549 5.347403 44 H 2.724516 1.089772 2.184636 2.815750 4.227359 45 H 3.298825 1.089333 2.176865 2.736187 4.181812 46 H 6.072211 4.220914 2.782429 2.168840 1.091215 47 H 6.848095 4.711702 3.512103 2.171720 1.091911 48 H 5.883369 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717862 3.027458 2.501069 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933553 3.763099 2.452553 2.418762 25 C 4.160342 3.753874 2.487029 3.717968 1.398167 26 C 3.869715 6.254577 5.763594 10.293902 6.770146 27 C 4.878027 7.244881 6.564950 10.538142 7.382443 28 C 6.127616 8.532009 7.913570 11.874386 8.759861 29 C 6.575957 8.988995 8.555621 12.916950 9.552389 30 C 5.869605 8.217456 7.963347 12.727858 9.094800 31 C 4.530671 6.859866 6.611976 11.483298 7.765742 32 H 6.776112 7.968619 7.066443 8.861426 7.144883 33 H 5.741010 7.650167 7.229980 11.269657 8.082856 34 H 2.448337 4.198275 3.183710 7.098949 3.787540 35 H 2.120209 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820736 2.742280 2.723915 4.581858 2.158092 38 H 6.859420 5.066809 4.644552 2.672308 3.401577 39 H 6.183861 5.870727 4.631891 2.673248 3.401376 40 H 3.783050 4.021844 2.686339 4.590883 2.147741 41 H 4.900823 7.148291 6.294733 9.783833 6.925966 42 H 7.639237 10.054334 9.631251 13.935245 10.622327 43 H 6.509879 8.772613 8.658956 13.615407 9.865338 44 H 3.390300 5.162765 5.012896 9.863210 6.125593 45 H 2.567135 3.953416 3.546066 8.109786 4.479574 46 H 2.769494 4.793360 4.199240 8.596869 5.102580 47 H 2.685396 4.465270 4.391484 9.444827 5.586442 48 H 3.436861 5.699096 5.407457 10.257640 6.537331 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034613 9.074357 9.030408 7.929619 6.722182 27 C 8.706922 9.614759 9.372736 8.158671 7.075342 28 C 10.087044 10.996351 10.732081 9.497199 8.436740 29 C 10.841955 11.850228 11.712327 10.532915 9.391948 30 C 10.318004 11.425049 11.449084 10.364574 9.136109 31 C 8.964114 10.093789 10.177022 9.143578 7.884611 32 H 7.911705 8.349660 8.073698 7.316547 6.821283 33 H 9.087935 10.044848 10.102607 9.209377 8.161408 34 H 5.111342 6.001107 5.843996 4.730830 3.544383 35 H 6.797346 8.065863 8.394497 7.543128 6.170680 36 H 2.929065 4.246121 5.260299 5.270810 4.274889 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269369 9.062962 8.689310 7.422385 6.439947 42 H 11.918768 12.916356 12.750173 11.550391 10.430803 43 H 11.041113 12.200253 12.307980 11.270252 10.009317 44 H 7.080212 8.232709 8.543678 7.774551 6.545534 45 H 5.411017 6.505205 6.800833 6.088216 4.905743 46 H 6.455760 7.444908 7.324899 6.171383 4.940102 47 H 6.781054 7.939144 8.094391 7.132335 5.818834 48 H 7.837398 8.942190 8.944730 7.837491 6.554496 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634984 5.624286 6.446000 7.207810 7.217124 33 H 3.157154 3.669739 4.074508 4.071776 3.605429 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761570 4.036353 4.988119 5.044745 4.092802 36 H 7.308939 8.320419 9.602256 10.029064 9.213595 37 H 8.333516 9.146161 10.511882 11.152756 10.504696 38 H 10.049777 10.635849 12.019140 12.842942 12.371299 39 H 8.154118 8.199400 9.485671 10.614092 10.587025 40 H 5.908083 6.144746 7.484245 8.489270 8.325871 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736724 3.983705 4.915479 4.970138 4.035684 45 H 3.460783 4.488896 5.708139 6.128152 5.421874 46 H 3.319672 3.649495 4.729395 5.435579 5.219405 47 H 4.008630 4.724913 5.635376 5.959179 5.407616 48 H 2.672429 3.194761 3.928533 4.238825 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478618 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004065 4.964434 0.000000 35 H 2.826504 7.126600 4.787626 3.488939 0.000000 36 H 7.858771 8.777929 8.578492 5.238601 5.210597 37 H 9.129107 8.372651 9.263826 5.639274 6.806684 38 H 11.024713 9.101968 10.881036 7.023370 8.932363 39 H 9.441587 7.363992 9.483527 5.015655 8.082006 40 H 7.132749 6.461818 7.580602 2.761128 5.632127 41 H 3.363317 5.285635 4.228083 3.181218 4.520388 42 H 3.383823 7.987947 4.836165 6.933093 6.051102 43 H 2.132349 8.003774 4.109333 6.554703 4.561179 44 H 2.796552 5.157873 2.684931 3.642906 2.565384 45 H 4.097465 4.597678 3.787433 2.557336 3.027421 46 H 4.243298 7.408116 6.250059 2.659236 3.059987 47 H 4.430733 8.591761 6.841206 3.889460 2.515438 48 H 3.071873 7.889214 5.747751 3.759639 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316756 0.000000 38 H 4.708821 2.456550 0.000000 39 H 6.282363 4.951177 4.297158 0.000000 40 H 4.743933 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819907 10.106379 7.360444 5.463411 42 H 11.090378 12.235047 13.914231 11.590667 9.507925 43 H 9.719733 11.143878 13.114575 11.545649 9.241589 44 H 6.058451 7.090676 9.037119 8.289112 6.108376 45 H 4.861910 5.513468 7.321464 6.658266 4.598164 46 H 5.801122 6.886455 8.469192 6.398349 4.060856 47 H 5.352417 6.962320 8.867699 7.551774 5.161307 48 H 6.692319 8.111155 9.929699 8.105139 5.719196 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474234 5.969118 4.509659 0.000000 45 H 4.571745 7.185849 6.067302 1.770541 0.000000 46 H 3.490885 6.389657 6.052985 4.763497 4.409062 47 H 4.893817 6.872694 5.986168 4.913113 4.827657 48 H 3.557315 5.134212 4.548549 4.419580 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724438 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750049802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000011 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2834 2410. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000330 0.000000020 2 9 0.000000319 0.000000819 0.000000447 3 9 -0.000000033 0.000000580 0.000000061 4 8 -0.000000049 0.000000026 -0.000000017 5 7 0.000000491 0.000000041 0.000000327 6 7 0.000000416 -0.000000387 0.000000351 7 7 0.000000498 -0.000000156 0.000000561 8 7 -0.000000134 -0.000000010 -0.000000169 9 7 -0.000000614 -0.000001572 -0.000000946 10 6 0.000000561 -0.000000601 0.000000488 11 6 0.000000595 -0.000000051 0.000000622 12 6 0.000000325 0.000000081 0.000000315 13 6 0.000000038 0.000000269 0.000000106 14 6 -0.000000051 0.000000481 0.000000046 15 6 -0.000000312 0.000000637 -0.000000157 16 6 -0.000000118 0.000000250 -0.000000091 17 6 -0.000000158 -0.000000010 -0.000000143 18 6 -0.000000151 -0.000000222 -0.000000145 19 6 -0.000000033 -0.000001655 -0.000000360 20 6 -0.000000228 -0.000000514 -0.000000291 21 6 -0.000000239 -0.000000658 -0.000000456 22 6 -0.000000504 -0.000000893 -0.000000410 23 6 -0.000000434 -0.000001053 -0.000000691 24 6 -0.000000360 -0.000000887 -0.000000824 25 6 -0.000000432 -0.000000573 -0.000000487 26 6 0.000000073 0.000000516 0.000000191 27 6 0.000000024 0.000000430 0.000000106 28 6 0.000000037 0.000000628 0.000000205 29 6 0.000000142 0.000000921 0.000000305 30 6 0.000000227 0.000000960 0.000000460 31 6 0.000000184 0.000000772 0.000000377 32 1 0.000000606 -0.000000711 0.000000430 33 1 0.000000631 0.000000244 0.000000697 34 1 -0.000000087 -0.000000064 -0.000000119 35 1 0.000000029 0.000000642 0.000000160 36 1 -0.000000116 -0.000000069 -0.000000158 37 1 -0.000000098 -0.000000646 -0.000000243 38 1 -0.000000223 -0.000001174 -0.000000413 39 1 -0.000000427 -0.000000999 -0.000000671 40 1 -0.000000348 -0.000000453 -0.000000451 41 1 -0.000000088 0.000000244 -0.000000035 42 1 0.000000167 0.000001056 0.000000381 43 1 0.000000326 0.000001167 0.000000562 44 1 0.000000380 0.000000330 0.000000450 45 1 0.000000285 -0.000000020 0.000000300 46 1 -0.000000392 0.000000437 -0.000000310 47 1 -0.000000399 0.000000727 -0.000000250 48 1 -0.000000285 0.000000789 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001655 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000046 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -7.05D-11 DEPred=-4.85D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.18839689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10983 A44 2.24489 -0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10769 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07757 -0.00000 0.00000 -0.00000 -0.00000 2.07757 A54 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 -0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 -0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14102 A85 3.14235 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11358 -0.00000 0.00000 -0.00000 -0.00000 3.11358 D3 0.00692 0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25993 0.00000 0.00000 -0.00001 -0.00001 1.25992 D6 -0.84859 -0.00000 0.00000 -0.00001 -0.00001 -0.84859 D7 -2.94678 0.00000 0.00000 -0.00001 -0.00001 -2.94679 D8 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 0.00000 0.00000 0.00000 3.11698 D10 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D11 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0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.083879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977020 7.926738 6.671586 2 9 0 -1.995450 10.816320 2.821841 3 9 0 2.361761 9.384815 -0.060064 4 8 0 1.085295 8.420413 4.463541 5 7 0 1.126609 11.194097 5.091334 6 7 0 2.136300 10.915648 5.946858 7 7 0 2.712312 12.610442 4.572599 8 7 0 -0.491016 7.381827 6.489716 9 7 0 3.766936 4.254460 11.993198 10 6 0 3.059229 11.788176 5.596716 11 6 0 1.491619 12.203755 4.282795 12 6 0 -0.102488 10.427921 5.113356 13 6 0 -0.055450 9.191591 4.176692 14 6 0 -1.349969 8.337173 4.372017 15 6 0 -1.364822 7.114938 3.443276 16 6 0 -1.476354 7.878739 5.801885 17 6 0 -2.193043 7.230490 8.033374 18 6 0 -0.873621 7.014385 7.765433 19 6 0 2.984405 4.723192 11.281016 20 6 0 0.121731 6.432064 8.682930 21 6 0 -0.114357 6.373199 10.060589 22 6 0 0.817836 5.811633 10.914941 23 6 0 2.013766 5.303449 10.398960 24 6 0 2.264852 5.364402 9.025775 25 6 0 1.323536 5.925137 8.179382 26 6 0 0.066500 9.650686 2.727068 27 6 0 1.175784 9.299292 1.962181 28 6 0 1.278311 9.739972 0.654526 29 6 0 0.313156 10.529162 0.055920 30 6 0 -0.798739 10.887142 0.807627 31 6 0 -0.898463 10.445650 2.113527 32 1 0 4.014167 11.838621 6.100760 33 1 0 0.844427 12.606718 3.517286 34 1 0 0.922082 7.982222 5.321098 35 1 0 -2.207819 8.970861 4.138300 36 1 0 -2.743239 7.005168 8.934099 37 1 0 -1.027613 6.784223 10.475235 38 1 0 0.628346 5.772001 11.981170 39 1 0 3.192668 4.970686 8.627408 40 1 0 1.513000 5.967375 7.114101 41 1 0 1.952775 8.683995 2.394438 42 1 0 0.432504 10.852807 -0.970790 43 1 0 -1.588962 11.502908 0.395292 44 1 0 -0.928825 11.082228 4.836496 45 1 0 -0.243703 10.104446 6.143923 46 1 0 -0.480518 6.499499 3.616455 47 1 0 -2.253859 6.508299 3.627321 48 1 0 -1.373934 7.424044 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912607 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649902 4.233975 4.798171 0.000000 5 N 5.478376 3.878217 5.597857 2.844144 0.000000 6 N 5.966981 5.181405 6.203015 3.087238 1.352380 7 N 7.662332 5.333578 5.655893 4.496157 2.188510 8 N 2.551514 5.245223 7.419563 2.769260 4.370993 9 N 9.342704 12.664000 13.174832 9.013440 10.137337 10 C 7.245851 5.847582 6.185609 4.064767 2.084073 11 C 6.630833 4.027284 5.250143 3.809389 1.344015 12 C 4.116666 2.997532 5.824506 2.421400 1.448513 13 C 4.044741 2.870360 4.881634 1.406520 2.498772 14 C 2.846712 2.994305 5.875189 2.438405 3.848749 15 C 3.698674 3.805798 5.595816 2.957749 5.055973 16 C 1.735132 4.216576 7.166718 2.940515 4.274564 17 C 1.718676 6.329084 9.533683 4.990704 5.948602 18 C 2.540310 6.336585 8.793466 4.088613 5.349926 19 C 8.188293 11.553477 12.277562 7.984612 9.145282 20 C 3.985199 7.619483 9.496127 4.762902 6.048661 21 C 4.700390 8.699385 10.845672 6.079243 7.033814 22 C 6.072944 9.922688 11.644830 6.964038 7.936035 23 C 6.758913 10.192071 11.232535 6.768066 7.978576 24 C 6.291660 9.293136 9.936075 5.616452 7.124658 25 C 4.977413 7.977631 8.996431 4.482258 6.110381 26 C 5.272024 2.370511 3.620362 2.359419 3.015908 27 C 6.427145 3.618994 2.345918 2.652814 3.658456 28 C 7.589511 4.071031 1.345600 4.035726 4.671483 29 C 7.833576 3.614200 2.349418 4.946731 5.143855 30 C 6.920616 2.343969 3.605362 4.795836 4.706520 31 C 5.607248 1.357382 4.059424 3.682316 3.678101 32 H 8.031524 6.921843 6.834279 4.789877 3.126075 33 H 6.815812 3.428421 5.047811 4.298670 2.133718 34 H 4.126730 4.773928 5.744288 0.976756 3.226571 35 H 2.845945 2.276815 6.219219 3.354606 4.119401 36 H 2.454161 7.241807 10.612197 6.053634 6.876750 37 H 4.424169 8.704536 11.368529 6.578902 7.285193 38 H 6.770025 10.780667 12.690488 7.983586 8.781642 39 H 7.115373 9.736150 9.779935 5.803398 7.450051 40 H 4.918862 7.365119 7.991742 3.636728 5.617784 41 H 6.570413 4.507546 2.585150 2.259023 3.775767 42 H 8.865249 4.503370 2.589682 5.989543 6.111269 43 H 7.355785 2.554364 4.505760 5.762298 5.433461 44 H 4.185664 2.295045 6.138849 3.358726 2.074190 45 H 3.534384 3.822514 6.767257 2.725049 2.042801 46 H 4.195636 4.643423 5.469954 2.619014 5.176618 47 H 3.435474 4.390287 6.570776 3.937689 5.960503 48 H 4.593103 3.474839 4.882223 3.363343 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436820 6.424567 0.000000 9 N 9.142682 11.224970 7.628820 0.000000 10 C 1.317460 1.358414 5.728664 9.908214 0.000000 11 C 2.200894 1.318890 5.661477 11.305691 2.087221 12 C 2.438191 3.602626 3.365116 10.020793 3.475685 13 C 3.302972 4.416536 2.969014 10.004182 4.296503 14 C 4.613321 5.899422 2.476920 10.046575 5.731521 15 C 5.742053 6.935341 3.180497 10.373931 6.785918 16 C 4.721769 6.437786 1.300355 8.885935 5.991436 17 C 6.056167 8.061226 2.302755 7.749730 7.368593 18 C 5.252303 7.373531 1.381613 6.857547 6.554366 19 C 8.216997 10.357877 6.488718 1.157267 9.068124 20 C 5.625576 7.859917 2.467326 5.383991 6.844089 21 C 6.528559 8.775607 3.729657 4.825813 7.701933 22 C 7.243698 9.488843 4.874548 3.504942 8.308214 23 C 7.164706 9.371585 5.086824 2.591443 8.136721 24 C 6.349219 8.516812 4.253987 3.506256 7.324913 25 C 5.527201 7.722104 2.875677 4.827686 6.637621 26 C 4.031284 4.377952 4.429002 11.343441 4.664779 27 C 4.406001 4.487640 5.191673 11.523268 4.790798 28 C 5.488819 5.064312 6.537645 12.839376 5.638443 29 C 6.178703 5.521600 7.207367 13.921174 6.310820 30 C 5.918358 5.428836 6.683416 13.782411 6.215396 31 C 4.911732 4.875557 5.357616 12.558053 5.440432 32 H 2.098082 2.150770 6.349092 9.607364 1.080977 33 H 3.229779 2.145388 6.157778 12.253259 3.146329 34 H 3.235875 5.018525 1.929505 8.155141 4.373630 35 H 5.091606 6.135378 3.316866 10.938078 6.148662 36 H 6.930034 8.955714 3.345055 7.701095 8.227025 37 H 6.898203 9.097965 4.065640 5.629531 8.095787 38 H 8.071181 10.295345 5.831002 3.486234 9.103011 39 H 6.606348 8.662453 4.894166 3.488739 7.461975 40 H 5.122144 7.213038 2.531128 5.640913 6.210877 41 H 4.199243 4.553929 4.943587 10.726050 4.595080 42 H 7.124656 6.246276 8.280080 14.923860 7.134895 43 H 6.711358 6.097334 7.438467 14.687990 6.981537 44 H 3.264298 3.957645 4.076491 10.949291 4.120785 45 H 2.522161 4.181758 2.755611 9.193562 3.747498 46 H 5.637454 6.960747 3.005701 9.656650 6.664934 47 H 6.639162 7.924175 3.473323 10.550719 7.744967 48 H 6.092301 6.952003 4.187301 11.338701 6.995584 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387891 1.551793 0.000000 14 C 4.799275 2.544998 1.563318 0.000000 15 C 5.895770 3.918993 2.562195 1.535135 0.000000 16 C 5.460977 2.976560 2.526619 1.506870 2.481707 17 C 7.237192 4.808377 4.825891 3.916766 4.665651 18 C 6.682266 4.390943 4.276528 3.673138 4.351141 19 C 10.351924 8.950580 8.926294 8.920870 9.277198 20 C 7.385811 5.362743 5.287019 4.937541 5.489092 21 C 8.364056 6.396563 6.524342 6.143596 6.775151 22 C 9.235722 7.470977 7.588856 7.340816 7.892298 23 C 9.235493 7.660050 7.623380 7.539379 7.942160 24 C 8.358857 6.822796 6.598847 6.600133 6.884998 25 C 7.391392 5.631085 5.347228 5.240379 5.574370 26 C 3.312010 2.515357 1.525467 2.537235 2.998609 27 C 3.731073 3.582972 2.536059 3.621107 3.663295 28 C 4.390907 4.718161 3.805955 4.763973 4.653395 29 C 4.696756 5.075497 4.348072 5.118544 5.093792 30 C 4.365319 4.385767 3.844213 4.417134 4.636444 31 C 3.675480 3.103686 2.557340 3.122549 3.616541 32 H 3.130745 4.462274 5.222124 6.634956 7.636028 33 H 1.080389 2.862035 3.592726 4.875956 5.919958 34 H 4.384493 2.659764 1.930753 2.487762 3.083558 35 H 4.915113 2.739741 2.163999 1.091829 2.153636 36 H 8.160512 5.769479 5.885370 4.952578 5.662263 37 H 8.606053 6.548445 6.812647 6.305936 7.047803 38 H 10.068648 8.329381 8.548161 8.270009 8.869715 39 H 8.607352 7.279288 6.940835 7.076521 7.227985 40 H 6.849027 5.148713 4.635080 4.618609 4.803510 41 H 4.020854 3.828564 2.732591 3.865130 3.816865 42 H 5.526929 6.122383 5.430866 6.168566 6.056898 43 H 5.009376 5.062146 4.689651 5.088549 5.347403 44 H 2.724510 1.089772 2.184636 2.815747 4.227357 45 H 3.298823 1.089333 2.176865 2.736189 4.181813 46 H 6.072221 4.220914 2.782429 2.168840 1.091215 47 H 6.848100 4.711701 3.512103 2.171721 1.091911 48 H 5.883375 4.244957 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738006 6.606035 5.700286 0.000000 20 C 3.598217 2.533295 1.473643 4.226725 0.000000 21 C 4.717864 3.027455 2.501068 3.716758 1.398980 22 C 5.973238 4.402496 3.771875 2.452089 2.418960 23 C 6.320297 5.196800 4.266120 1.434176 2.792549 24 C 5.541838 4.933555 3.763099 2.452554 2.418762 25 C 4.160341 3.753877 2.487029 3.717969 1.398167 26 C 3.869716 6.254580 5.763595 10.293901 6.770146 27 C 4.878027 7.244883 6.564952 10.538145 7.382446 28 C 6.127616 8.532010 7.913572 11.874390 8.759863 29 C 6.575957 8.988996 8.555623 12.916952 9.552390 30 C 5.869605 8.217458 7.963348 12.727857 9.094800 31 C 4.530671 6.859868 6.611977 11.483295 7.765741 32 H 6.776121 7.968646 7.066460 8.861421 7.144895 33 H 5.741011 7.650170 7.229981 11.269649 8.082854 34 H 2.448339 4.198280 3.183714 7.098950 3.787542 35 H 2.120209 4.266229 4.331740 9.798994 5.703153 36 H 3.489826 1.079255 2.204844 6.597071 2.932505 37 H 4.820739 2.742273 2.723915 4.581858 2.158092 38 H 6.859422 5.066806 4.644552 2.672308 3.401578 39 H 6.183860 5.870730 4.631891 2.673249 3.401377 40 H 3.783049 4.021850 2.686340 4.590884 2.147741 41 H 4.900823 7.148293 6.294736 9.783838 6.925969 42 H 7.639237 10.054335 9.631253 13.935248 10.622328 43 H 6.509879 8.772614 8.658956 13.615404 9.865337 44 H 3.390296 5.162767 5.012890 9.863192 6.125582 45 H 2.567137 3.953426 3.546064 8.109766 4.479564 46 H 2.769494 4.793356 4.199245 8.596887 5.102590 47 H 2.685395 4.465262 4.391486 9.444844 5.586450 48 H 3.436861 5.699092 5.407459 10.257654 6.537337 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406126 1.384514 0.000000 26 C 8.034622 9.074365 9.030407 7.929608 6.722171 27 C 8.706934 9.614770 9.372739 8.158664 7.075334 28 C 10.087056 10.996363 10.732084 9.497193 8.436733 29 C 10.841964 11.850237 11.712328 10.532908 9.391941 30 C 10.318011 11.425055 11.449082 10.364564 9.136100 31 C 8.964122 10.093794 10.177019 9.143567 7.884600 32 H 7.911749 8.349697 8.073698 7.316510 6.821250 33 H 9.087950 10.044858 10.102600 9.209353 8.161385 34 H 5.111354 6.001117 5.843996 4.730819 3.544370 35 H 6.797348 8.065864 8.394496 7.543125 6.170677 36 H 2.929059 4.246118 5.260301 5.270815 4.274895 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269382 9.062975 8.689315 7.422379 6.439939 42 H 11.918777 12.916366 12.750176 11.550385 10.430796 43 H 11.041120 12.200257 12.307978 11.270242 10.009307 44 H 7.080216 8.232708 8.543661 7.774520 6.545503 45 H 5.411026 6.505207 6.800815 6.088180 4.905706 46 H 6.455764 7.444916 7.324914 6.171405 4.940123 47 H 6.781052 7.939147 8.094405 7.132360 5.818857 48 H 7.837401 8.942196 8.944742 7.837507 6.554511 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634974 5.624273 6.445983 7.207792 7.217107 33 H 3.157172 3.669770 4.074541 4.071799 3.605439 34 H 3.200747 3.616817 4.999347 5.880458 5.636595 35 H 2.761570 4.036352 4.988118 5.044744 4.092801 36 H 7.308942 8.320421 9.602257 10.029065 9.213596 37 H 8.333533 9.146181 10.511900 11.152773 10.504711 38 H 10.049790 10.635865 12.019156 12.842956 12.371310 39 H 8.154100 8.199385 9.485658 10.614078 10.587009 40 H 5.908062 6.144727 7.484228 8.489254 8.325854 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736726 3.983708 4.915483 4.970142 4.035687 45 H 3.460783 4.488896 5.708139 6.128153 5.421876 46 H 3.319671 3.649494 4.729394 5.435578 5.219405 47 H 4.008630 4.724912 5.635374 5.959178 5.407616 48 H 2.672429 3.194760 3.928531 4.238824 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478605 0.000000 33 H 3.111016 4.160716 0.000000 34 H 4.435242 5.004065 4.964446 0.000000 35 H 2.826504 7.126599 4.787622 3.488940 0.000000 36 H 7.858774 8.777962 8.578495 5.238606 5.210596 37 H 9.129123 8.372724 9.263856 5.639294 6.806689 38 H 11.024724 9.102026 10.881056 7.023384 8.932366 39 H 9.441570 7.363922 9.483489 5.015636 8.082002 40 H 7.132730 6.461750 7.580563 2.761096 5.632123 41 H 3.363317 5.285624 4.228118 3.181218 4.520387 42 H 3.383823 7.987926 4.836188 6.933094 6.051101 43 H 2.132349 8.003756 4.109334 6.554703 4.561179 44 H 2.796554 5.157874 2.684922 3.642902 2.565381 45 H 4.097466 4.597682 3.787428 2.557329 3.027424 46 H 4.243298 7.408116 6.250075 2.659241 3.059987 47 H 4.430734 8.591762 6.841213 3.889465 2.515438 48 H 3.071874 7.889209 5.747763 3.759643 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316741 0.000000 38 H 4.708814 2.456550 0.000000 39 H 6.282370 4.951177 4.297159 0.000000 40 H 4.743941 4.291757 4.950672 2.470785 0.000000 41 H 8.224244 8.819927 10.106397 7.360429 5.463391 42 H 11.090378 12.235064 13.914245 11.590654 9.507910 43 H 9.719735 11.143892 13.114584 11.545633 9.241573 44 H 6.058454 7.090696 9.037127 8.289069 6.108331 45 H 4.861923 5.513497 7.321476 6.658216 4.598109 46 H 5.801116 6.886453 8.469197 6.398376 4.060886 47 H 5.352407 6.962308 8.867697 7.551807 5.161343 48 H 6.692313 8.111154 9.929703 8.105159 5.719215 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474237 5.969122 4.509661 0.000000 45 H 4.571744 7.185850 6.067303 1.770541 0.000000 46 H 3.490883 6.389656 6.052986 4.763495 4.409061 47 H 4.893815 6.872693 5.986168 4.913110 4.827659 48 H 3.557313 5.134211 4.548550 4.419579 4.743743 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724438 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4748481453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000005 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2227 1127. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3509 3431. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000027 0.000000369 -0.000000028 2 9 0.000000266 0.000000832 0.000000454 3 9 -0.000000036 0.000000591 0.000000062 4 8 -0.000000079 0.000000017 -0.000000047 5 7 0.000000316 -0.000000288 0.000000492 6 7 0.000000330 -0.000000150 0.000000316 7 7 0.000000973 -0.000000220 0.000000618 8 7 -0.000000188 -0.000000054 -0.000000099 9 7 -0.000000387 -0.000001725 -0.000000746 10 6 0.000000514 -0.000000521 0.000000470 11 6 0.000000489 -0.000000077 0.000000631 12 6 0.000000290 0.000000072 0.000000352 13 6 0.000000111 0.000000519 0.000000085 14 6 -0.000000073 0.000000363 0.000000060 15 6 -0.000000263 0.000000625 -0.000000181 16 6 -0.000000123 0.000000243 -0.000000017 17 6 -0.000000126 -0.000000023 -0.000000132 18 6 -0.000000156 -0.000000126 -0.000000339 19 6 -0.000000777 -0.000001192 -0.000001041 20 6 -0.000000226 -0.000000503 -0.000000366 21 6 -0.000000107 -0.000000712 -0.000000249 22 6 0.000000103 -0.000001123 -0.000000555 23 6 -0.000000448 -0.000001070 -0.000000543 24 6 -0.000000487 -0.000000945 -0.000000332 25 6 -0.000000242 -0.000000720 -0.000000415 26 6 0.000000117 0.000000453 0.000000211 27 6 -0.000000031 0.000000475 0.000000106 28 6 -0.000000000 0.000000644 0.000000231 29 6 0.000000174 0.000000903 0.000000316 30 6 0.000000247 0.000000963 0.000000387 31 6 0.000000258 0.000000702 0.000000449 32 1 0.000000526 -0.000000682 0.000000402 33 1 0.000000568 0.000000258 0.000000549 34 1 -0.000000084 -0.000000081 -0.000000099 35 1 0.000000012 0.000000647 0.000000151 36 1 -0.000000134 -0.000000087 -0.000000117 37 1 -0.000000161 -0.000000536 -0.000000236 38 1 -0.000000223 -0.000001088 -0.000000542 39 1 -0.000000544 -0.000001020 -0.000000692 40 1 -0.000000401 -0.000000490 -0.000000495 41 1 -0.000000072 0.000000257 -0.000000037 42 1 0.000000157 0.000001057 0.000000391 43 1 0.000000302 0.000001167 0.000000548 44 1 0.000000437 0.000000304 0.000000473 45 1 0.000000316 0.000000005 0.000000238 46 1 -0.000000424 0.000000451 -0.000000318 47 1 -0.000000406 0.000000725 -0.000000248 48 1 -0.000000284 0.000000789 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001725 RMS 0.000000496 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 0.000000079 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= 6.46D-11 DEPred=-1.08D-11 R=-5.96D+00 Trust test=-5.96D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.32577988D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 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0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04833 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86450 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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 0.000051 0.000004 NO Predicted change in Energy=-5.690955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977011 7.926760 6.671595 2 9 0 -1.995470 10.816296 2.821817 3 9 0 2.361783 9.384837 -0.060046 4 8 0 1.085296 8.420441 4.463555 5 7 0 1.126581 11.194111 5.091347 6 7 0 2.136237 10.915689 5.946921 7 7 0 2.712313 12.610428 4.572621 8 7 0 -0.491014 7.381824 6.489710 9 7 0 3.766939 4.254419 11.993167 10 6 0 3.059185 11.788199 5.596783 11 6 0 1.491630 12.203736 4.282785 12 6 0 -0.102517 10.427937 5.113348 13 6 0 -0.055457 9.191602 4.176692 14 6 0 -1.349967 8.337169 4.372014 15 6 0 -1.364799 7.114929 3.443279 16 6 0 -1.476353 7.878741 5.801884 17 6 0 -2.193031 7.230513 8.033382 18 6 0 -0.873614 7.014395 7.765432 19 6 0 2.984409 4.723161 11.280991 20 6 0 0.121738 6.432065 8.682924 21 6 0 -0.114310 6.373269 10.060592 22 6 0 0.817881 5.811693 10.914939 23 6 0 2.013771 5.303430 10.398942 24 6 0 2.264818 5.364315 9.025747 25 6 0 1.323504 5.925061 8.179360 26 6 0 0.066497 9.650690 2.727067 27 6 0 1.175792 9.299308 1.962190 28 6 0 1.278323 9.739982 0.654534 29 6 0 0.313162 10.529156 0.055916 30 6 0 -0.798744 10.887124 0.807612 31 6 0 -0.898472 10.445637 2.113514 32 1 0 4.014103 11.838658 6.100864 33 1 0 0.844471 12.606673 3.517233 34 1 0 0.922080 7.982243 5.321107 35 1 0 -2.207824 8.970844 4.138289 36 1 0 -2.743222 7.005199 8.934113 37 1 0 -1.027534 6.784357 10.475248 38 1 0 0.628423 5.772114 11.981176 39 1 0 3.192603 4.970537 8.627369 40 1 0 1.512937 5.967249 7.114071 41 1 0 1.952789 8.684023 2.394456 42 1 0 0.432513 10.852797 -0.970794 43 1 0 -1.588972 11.502877 0.395268 44 1 0 -0.928850 11.082242 4.836469 45 1 0 -0.243749 10.104469 6.143915 46 1 0 -0.480489 6.499502 3.616466 47 1 0 -2.253830 6.508280 3.627321 48 1 0 -1.373908 7.424029 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912599 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649894 4.233975 4.798171 0.000000 5 N 5.478343 3.878236 5.597861 2.844130 0.000000 6 N 5.966922 5.181425 6.203067 3.087251 1.352380 7 N 7.662301 5.333615 5.655874 4.496117 2.188510 8 N 2.551514 5.245229 7.419557 2.769257 4.370992 9 N 9.342702 12.664013 13.174810 9.013435 10.137353 10 C 7.245798 5.847612 6.185648 4.064755 2.084073 11 C 6.630814 4.027318 5.250099 3.809345 1.344015 12 C 4.116642 2.997534 5.824504 2.421399 1.448513 13 C 4.044731 2.870360 4.881633 1.406520 2.498770 14 C 2.846714 2.994304 5.875191 2.438406 3.848747 15 C 3.698692 3.805795 5.595819 2.957751 5.055970 16 C 1.735131 4.216576 7.166718 2.940512 4.274554 17 C 1.718676 6.329082 9.533679 4.990695 5.948572 18 C 2.540310 6.336588 8.793458 4.088605 5.349911 19 C 8.188291 11.553489 12.277541 7.984607 9.145295 20 C 3.985199 7.619490 9.496115 4.762895 6.048655 21 C 4.700393 8.699374 10.845640 6.079211 7.033757 22 C 6.072947 9.922682 11.644797 6.964010 7.935991 23 C 6.758911 10.192082 11.232517 6.768061 7.978584 24 C 6.291655 9.293164 9.936078 5.616474 7.124718 25 C 4.977408 7.977658 8.996438 4.482285 6.110441 26 C 5.272019 2.370511 3.620361 2.359418 3.015916 27 C 6.427143 3.618994 2.345918 2.652814 3.658460 28 C 7.589511 4.071031 1.345600 4.035726 4.671491 29 C 7.833576 3.614200 2.349417 4.946731 5.143868 30 C 6.920614 2.343969 3.605362 4.795836 4.706538 31 C 5.607243 1.357382 4.059424 3.682316 3.678117 32 H 8.031460 6.921874 6.834341 4.789874 3.126075 33 H 6.815814 3.428458 5.047712 4.298611 2.133718 34 H 4.126719 4.773929 5.744286 0.976757 3.226563 35 H 2.845945 2.276814 6.219222 3.354606 4.119405 36 H 2.454163 7.241805 10.612194 6.053623 6.876715 37 H 4.424175 8.704507 11.368483 6.578851 7.285090 38 H 6.770030 10.780651 12.690443 7.983546 8.781569 39 H 7.115367 9.736192 9.779953 5.803441 7.450153 40 H 4.918852 7.365162 7.991771 3.636793 5.617898 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865251 4.503370 2.589682 5.989543 6.111283 43 H 7.355783 2.554364 4.505760 5.762298 5.433482 44 H 4.185657 2.295045 6.138836 3.358725 2.074192 45 H 3.534344 3.822506 6.767260 2.725055 2.042798 46 H 4.195653 4.643420 5.469955 2.619017 5.176612 47 H 3.435503 4.390283 6.570780 3.937691 5.960501 48 H 4.593120 3.474834 4.882227 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436809 6.424549 0.000000 9 N 9.142691 11.224955 7.628817 0.000000 10 C 1.317460 1.358414 5.728645 9.908202 0.000000 11 C 2.200894 1.318890 5.661470 11.305692 2.087221 12 C 2.438189 3.602627 3.365132 10.020824 3.475684 13 C 3.302985 4.416523 2.969017 10.004187 4.296506 14 C 4.613320 5.899416 2.476918 10.046569 5.731517 15 C 5.742060 6.935328 3.180484 10.373902 6.785917 16 C 4.721747 6.437769 1.300356 8.885932 5.991413 17 C 6.056105 8.061188 2.302756 7.749727 7.368534 18 C 5.252265 7.373500 1.381612 6.857546 6.554323 19 C 8.217001 10.357859 6.488715 1.157267 9.068107 20 C 5.625550 7.859888 2.467325 5.383989 6.844051 21 C 6.528464 8.775522 3.729650 4.825812 7.701826 22 C 7.243621 9.488765 4.874542 3.504942 8.308119 23 C 7.164701 9.371564 5.086822 2.591442 8.136698 24 C 6.349288 8.516850 4.253990 3.506254 7.324964 25 C 5.527267 7.722143 2.875682 4.827685 6.637671 26 C 4.031316 4.377952 4.429002 11.343440 4.664804 27 C 4.406045 4.487624 5.191669 11.523257 4.790826 28 C 5.488867 5.064306 6.537641 12.839362 5.638483 29 C 6.178750 5.521616 7.207365 13.921166 6.310867 30 C 5.918397 5.428866 6.683417 13.782411 6.215441 31 C 4.911764 4.875582 5.357618 12.558057 5.440467 32 H 2.098082 2.150770 6.349067 9.607341 1.080977 33 H 3.229779 2.145388 6.157775 12.253262 3.146329 34 H 3.235882 5.018492 1.929500 8.155138 4.373616 35 H 5.091605 6.135387 3.316867 10.938079 6.148665 36 H 6.929962 8.955672 3.345055 7.701091 8.226955 37 H 6.898051 9.097833 4.065628 5.629532 8.095624 38 H 8.071066 10.295233 5.830994 3.486233 9.102876 39 H 6.606478 8.662540 4.894172 3.488737 7.462089 40 H 5.122285 7.213134 2.531139 5.640912 6.210999 41 H 4.199285 4.553893 4.943582 10.726033 4.595097 42 H 7.124705 6.246295 8.280078 14.923849 7.134946 43 H 6.711395 6.097377 7.438469 14.687994 6.981585 44 H 3.264292 3.957655 4.076518 10.949334 4.120785 45 H 2.522146 4.181758 2.755633 9.193609 3.747489 46 H 5.637463 6.960721 3.005684 9.656612 6.664928 47 H 6.639163 7.924164 3.473308 10.550683 7.744963 48 H 6.092318 6.951995 4.187289 11.338671 6.995594 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387873 1.551793 0.000000 14 C 4.799269 2.544999 1.563319 0.000000 15 C 5.895754 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976560 2.526618 1.506870 2.481707 17 C 7.237172 4.808365 4.825884 3.916766 4.665659 18 C 6.682251 4.390947 4.276525 3.673136 4.351135 19 C 10.351922 8.950609 8.926299 8.920865 9.277171 20 C 7.385799 5.362757 5.287019 4.937538 5.489078 21 C 8.363998 6.396538 6.524320 6.143588 6.775147 22 C 9.235672 7.470964 7.588839 7.340807 7.892288 23 C 9.235488 7.660076 7.623384 7.539374 7.942135 24 C 8.358899 6.822859 6.598874 6.600133 6.884963 25 C 7.391436 5.631151 5.347259 5.240381 5.574336 26 C 3.311995 2.515356 1.525467 2.537235 2.998608 27 C 3.731035 3.582971 2.536059 3.621109 3.663296 28 C 4.390875 4.718159 3.805955 4.763975 4.653397 29 C 4.696746 5.075495 4.348072 5.118546 5.093793 30 C 4.365330 4.385766 3.844212 4.417135 4.636444 31 C 3.675491 3.103685 2.557339 3.122549 3.616539 32 H 3.130745 4.462273 5.222131 6.634953 7.636030 33 H 1.080389 2.862038 3.592696 4.875949 5.919932 34 H 4.384462 2.659771 1.930754 2.487759 3.083551 35 H 4.915123 2.739741 2.164000 1.091829 2.153636 36 H 8.160491 5.769463 5.885362 4.952579 5.662274 37 H 8.605955 6.548382 6.812604 6.305922 7.047809 38 H 10.068571 8.329347 8.548132 8.269998 8.869711 39 H 8.607433 7.279380 6.940879 7.076524 7.227940 40 H 6.849118 5.148818 4.635138 4.618616 4.803462 41 H 4.020800 3.828563 2.732591 3.865131 3.816867 42 H 5.526921 6.122381 5.430866 6.168568 6.056900 43 H 5.009401 5.062146 4.689651 5.088550 5.347402 44 H 2.724525 1.089772 2.184637 2.815757 4.227363 45 H 3.298829 1.089333 2.176865 2.736183 4.181810 46 H 6.072193 4.220915 2.782429 2.168840 1.091215 47 H 6.848089 4.711702 3.512104 2.171720 1.091911 48 H 5.883361 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792547 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753869 2.487028 3.717968 1.398167 26 C 3.869715 6.254575 5.763592 10.293900 6.770143 27 C 4.878026 7.244879 6.564946 10.538134 7.382438 28 C 6.127616 8.532007 7.913566 11.874377 8.759855 29 C 6.575957 8.988994 8.555619 12.916944 9.552385 30 C 5.869606 8.217456 7.963347 12.727857 9.094799 31 C 4.530671 6.859865 6.611976 11.483298 7.765742 32 H 6.776093 7.968572 7.066405 8.861393 7.144843 33 H 5.741010 7.650171 7.229979 11.269651 8.082852 34 H 2.448333 4.198268 3.183704 7.098946 3.787534 35 H 2.120210 4.266231 4.331741 9.798994 5.703155 36 H 3.489827 1.079255 2.204844 6.597067 2.932503 37 H 4.820731 2.742289 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644553 2.672308 3.401577 39 H 6.183863 5.870721 4.631890 2.673248 3.401376 40 H 3.783052 4.021837 2.686337 4.590884 2.147741 41 H 4.900822 7.148287 6.294727 9.783822 6.925958 42 H 7.639238 10.054334 9.631249 13.935238 10.622323 43 H 6.509880 8.772614 8.658956 13.615407 9.865339 44 H 3.390311 5.162773 5.012909 9.863233 6.125610 45 H 2.567131 3.953405 3.546070 8.109811 4.479588 46 H 2.769494 4.793363 4.199236 8.596851 5.102571 47 H 2.685397 4.465276 4.391482 9.444811 5.586435 48 H 3.436861 5.699100 5.407454 10.257626 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034599 9.074344 9.030405 7.929628 6.722193 27 C 8.706905 9.614743 9.372729 8.158676 7.075349 28 C 10.087027 10.996334 10.732072 9.497202 8.436745 29 C 10.841941 11.850214 11.712321 10.532920 9.391955 30 C 10.317993 11.425039 11.449082 10.364582 9.136119 31 C 8.964104 10.093780 10.177022 9.143588 7.884623 32 H 7.911619 8.349578 8.073662 7.316561 6.821297 33 H 9.087912 10.044825 10.102601 9.209390 8.161424 34 H 5.111323 6.001092 5.843992 4.730840 3.544397 35 H 6.797343 8.065861 8.394496 7.543131 6.170683 36 H 2.929073 4.246126 5.260297 5.270803 4.274881 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269349 9.062942 8.689299 7.422388 6.439952 42 H 11.918753 12.916342 12.750167 11.550395 10.430809 43 H 11.041105 12.200245 12.307981 11.270262 10.009327 44 H 7.080209 8.232712 8.543699 7.774590 6.545573 45 H 5.411005 6.505202 6.800855 6.088262 4.905790 46 H 6.455756 7.444901 7.324882 6.171359 4.940079 47 H 6.781058 7.939144 8.094376 7.132309 5.818807 48 H 7.837395 8.942184 8.944717 7.837474 6.554480 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635007 5.624316 6.446041 7.207854 7.217162 33 H 3.157126 3.669687 4.074456 4.071742 3.605420 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036354 4.988120 5.044747 4.092804 36 H 7.308937 8.320416 9.602254 10.029064 9.213595 37 H 8.333492 9.146135 10.511856 11.152733 10.504676 38 H 10.049759 10.635826 12.019117 12.842922 12.371283 39 H 8.154136 8.199414 9.485682 10.614105 10.587041 40 H 5.908107 6.144767 7.484262 8.489287 8.325891 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915471 4.970129 4.035677 45 H 3.460783 4.488898 5.708140 6.128151 5.421871 46 H 3.319670 3.649494 4.729395 5.435578 5.219403 47 H 4.008630 4.724913 5.635377 5.959180 5.407616 48 H 2.672429 3.194762 3.928534 4.238826 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478646 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435242 5.004055 4.964407 0.000000 35 H 2.826505 7.126600 4.787637 3.488938 0.000000 36 H 7.858771 8.777874 8.578499 5.238594 5.210598 37 H 9.129087 8.372532 9.263787 5.639246 6.806678 38 H 11.024699 9.101860 10.881002 7.023348 8.932359 39 H 9.441606 7.364047 9.483554 5.015677 8.082011 40 H 7.132771 6.461878 7.580636 2.761165 5.632133 41 H 3.363317 5.285660 4.228023 3.181217 4.520389 42 H 3.383823 7.987994 4.836133 6.933093 6.051104 43 H 2.132349 8.003813 4.109340 6.554703 4.561181 44 H 2.796547 5.157871 2.684947 3.642912 2.565391 45 H 4.097461 4.597670 3.787440 2.557345 3.027413 46 H 4.243296 7.408116 6.250033 2.659233 3.059987 47 H 4.430733 8.591759 6.841198 3.889457 2.515438 48 H 3.071871 7.889225 5.747733 3.759637 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708830 2.456552 0.000000 39 H 6.282353 4.951177 4.297158 0.000000 40 H 4.743920 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819878 10.106352 7.360456 5.463432 42 H 11.090378 12.235025 13.914210 11.590678 9.507941 43 H 9.719736 11.143861 13.114562 11.545666 9.241608 44 H 6.058458 7.090655 9.037112 8.289163 6.108432 45 H 4.861897 5.513430 7.321448 6.658327 4.598232 46 H 5.801126 6.886457 8.469188 6.398319 4.060822 47 H 5.352426 6.962336 8.867706 7.551739 5.161266 48 H 6.692324 8.111156 9.929696 8.105117 5.719174 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969109 4.509652 0.000000 45 H 4.571749 7.185848 6.067298 1.770541 0.000000 46 H 3.490885 6.389656 6.052984 4.763501 4.409063 47 H 4.893818 6.872695 5.986167 4.913119 4.827654 48 H 3.557317 5.134213 4.548547 4.419581 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754231226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000017 0.000019 -0.000025 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1351 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2834 2410. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000094 0.000000320 0.000000045 2 9 0.000000290 0.000000827 0.000000476 3 9 0.000000006 0.000000563 0.000000050 4 8 -0.000000031 0.000000042 -0.000000028 5 7 0.000000618 0.000000024 0.000000479 6 7 0.000000373 -0.000000429 0.000000305 7 7 0.000000508 -0.000000139 0.000000657 8 7 -0.000000192 0.000000041 -0.000000355 9 7 -0.000000458 -0.000001667 -0.000000799 10 6 0.000000568 -0.000000562 0.000000420 11 6 0.000000450 -0.000000096 0.000000456 12 6 0.000000418 0.000000263 0.000000312 13 6 -0.000000027 0.000000053 0.000000151 14 6 -0.000000055 0.000000579 0.000000008 15 6 -0.000000380 0.000000607 -0.000000178 16 6 0.000000025 0.000000221 -0.000000064 17 6 -0.000000140 0.000000036 -0.000000130 18 6 -0.000000214 -0.000000273 0.000000003 19 6 -0.000000489 -0.000001384 -0.000000769 20 6 -0.000000259 -0.000000472 -0.000000401 21 6 -0.000000269 -0.000000686 -0.000000300 22 6 -0.000000392 -0.000000935 -0.000000431 23 6 -0.000000175 -0.000001198 -0.000000541 24 6 -0.000000355 -0.000000928 -0.000000606 25 6 -0.000000320 -0.000000575 -0.000000526 26 6 0.000000078 0.000000560 0.000000152 27 6 -0.000000000 0.000000437 0.000000131 28 6 0.000000033 0.000000652 0.000000170 29 6 0.000000133 0.000000907 0.000000316 30 6 0.000000182 0.000000973 0.000000504 31 6 0.000000260 0.000000747 0.000000282 32 1 0.000000615 -0.000000730 0.000000461 33 1 0.000000651 0.000000240 0.000000714 34 1 -0.000000097 -0.000000059 -0.000000134 35 1 0.000000063 0.000000624 0.000000183 36 1 -0.000000153 -0.000000046 -0.000000158 37 1 -0.000000090 -0.000000650 -0.000000247 38 1 -0.000000260 -0.000001136 -0.000000443 39 1 -0.000000473 -0.000000985 -0.000000709 40 1 -0.000000351 -0.000000475 -0.000000452 41 1 -0.000000083 0.000000239 -0.000000033 42 1 0.000000178 0.000001055 0.000000370 43 1 0.000000330 0.000001158 0.000000576 44 1 0.000000372 0.000000294 0.000000467 45 1 0.000000220 -0.000000009 0.000000299 46 1 -0.000000362 0.000000434 -0.000000298 47 1 -0.000000367 0.000000749 -0.000000252 48 1 -0.000000287 0.000000786 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001667 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000036 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=-5.69D-11 R= 1.04D-01 Trust test= 1.04D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.29176495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979427D-03 Quartic linear search produced a step of -0.55234. Iteration 1 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 -0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 -0.00000 0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 -0.00000 0.00000 2.06213 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 -0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 -0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 A1 1.56223 0.00000 -0.00000 0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 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-0.00000 0.00000 -0.00000 -3.12619 D102 0.01442 0.00000 -0.00000 0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 -0.00000 -0.00000 0.00000 -0.00000 -3.14067 D113 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D114 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D120 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 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=-6.320429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977015 7.926756 6.671595 2 9 0 -1.995459 10.816305 2.821827 3 9 0 2.361779 9.384825 -0.060051 4 8 0 1.085296 8.420425 4.463550 5 7 0 1.126593 11.194107 5.091337 6 7 0 2.136272 10.915671 5.946880 7 7 0 2.712302 12.610447 4.572606 8 7 0 -0.491015 7.381825 6.489714 9 7 0 3.766936 4.254429 11.993178 10 6 0 3.059205 11.788195 5.596739 11 6 0 1.491615 12.203754 4.282790 12 6 0 -0.102502 10.427929 5.113351 13 6 0 -0.055452 9.191596 4.176693 14 6 0 -1.349968 8.337171 4.372017 15 6 0 -1.364813 7.114933 3.443280 16 6 0 -1.476354 7.878741 5.801886 17 6 0 -2.193036 7.230509 8.033382 18 6 0 -0.873617 7.014392 7.765435 19 6 0 2.984406 4.723169 11.281001 20 6 0 0.121734 6.432064 8.682928 21 6 0 -0.114334 6.373230 10.060592 22 6 0 0.817858 5.811657 10.914939 23 6 0 2.013768 5.303434 10.398950 24 6 0 2.264834 5.364356 9.025760 25 6 0 1.323520 5.925100 8.179371 26 6 0 0.066501 9.650686 2.727068 27 6 0 1.175792 9.299299 1.962188 28 6 0 1.278323 9.739975 0.654533 29 6 0 0.313164 10.529155 0.055919 30 6 0 -0.798738 10.887129 0.807619 31 6 0 -0.898465 10.445640 2.113519 32 1 0 4.014135 11.838648 6.100798 33 1 0 0.844434 12.606706 3.517265 34 1 0 0.922080 7.982232 5.321105 35 1 0 -2.207821 8.970853 4.138296 36 1 0 -2.743229 7.005194 8.934111 37 1 0 -1.027574 6.784285 10.475243 38 1 0 0.628384 5.772049 11.981173 39 1 0 3.192634 4.970609 8.627386 40 1 0 1.512968 5.967315 7.114086 41 1 0 1.952786 8.684008 2.394451 42 1 0 0.432515 10.852798 -0.970791 43 1 0 -1.588963 11.502888 0.395278 44 1 0 -0.928839 11.082233 4.836482 45 1 0 -0.243724 10.104459 6.143919 46 1 0 -0.480506 6.499500 3.616462 47 1 0 -2.253847 6.508290 3.627324 48 1 0 -1.373923 7.424036 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912602 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649896 4.233975 4.798171 0.000000 5 N 5.478357 3.878224 5.597855 2.844141 0.000000 6 N 5.966953 5.181412 6.203028 3.087244 1.352380 7 N 7.662313 5.333591 5.655884 4.496147 2.188510 8 N 2.551514 5.245226 7.419560 2.769258 4.370996 9 N 9.342703 12.664007 13.174815 9.013435 10.137354 10 C 7.245825 5.847593 6.185618 4.064765 2.084073 11 C 6.630818 4.027296 5.250126 3.809377 1.344015 12 C 4.116650 2.997533 5.824503 2.421400 1.448513 13 C 4.044735 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994303 5.875192 2.438405 3.848748 15 C 3.698685 3.805794 5.595822 2.957751 5.055972 16 C 1.735132 4.216575 7.166719 2.940512 4.274560 17 C 1.718676 6.329082 9.533681 4.990698 5.948586 18 C 2.540310 6.336586 8.793462 4.088608 5.349921 19 C 8.188292 11.553483 12.277547 7.984607 9.145296 20 C 3.985199 7.619487 9.496119 4.762897 6.048663 21 C 4.700392 8.699383 10.845655 6.079226 7.033793 22 C 6.072946 9.922687 11.644811 6.964023 7.936021 23 C 6.758913 10.192077 11.232522 6.768062 7.978587 24 C 6.291658 9.293149 9.936072 5.616460 7.124694 25 C 4.977410 7.977643 8.996430 4.482268 6.110415 26 C 5.272021 2.370511 3.620362 2.359418 3.015910 27 C 6.427145 3.618994 2.345918 2.652814 3.658455 28 C 7.589512 4.071031 1.345600 4.035726 4.671483 29 C 7.833577 3.614200 2.349418 4.946731 5.143857 30 C 6.920615 2.343969 3.605362 4.795836 4.706525 31 C 5.607245 1.357382 4.059424 3.682316 3.678106 32 H 8.031494 6.921854 6.834295 4.789878 3.126075 33 H 6.815805 3.428434 5.047776 4.298653 2.133718 34 H 4.126723 4.773929 5.744287 0.976756 3.226571 35 H 2.845945 2.276813 6.219223 3.354606 4.119401 36 H 2.454162 7.241805 10.612196 6.053627 6.876731 37 H 4.424172 8.704526 11.368507 6.578877 7.285150 38 H 6.770028 10.780662 12.690464 7.983565 8.781614 39 H 7.115370 9.736169 9.779938 5.803416 7.450107 40 H 4.918857 7.365137 7.991752 3.636756 5.617843 41 H 6.570413 4.507546 2.585150 2.259023 3.775763 42 H 8.865251 4.503370 2.589682 5.989543 6.111271 43 H 7.355784 2.554364 4.505760 5.762297 5.433467 44 H 4.185654 2.295045 6.138842 3.358725 2.074191 45 H 3.534361 3.822512 6.767257 2.725052 2.042800 46 H 4.195647 4.643418 5.469957 2.619016 5.176617 47 H 3.435491 4.390282 6.570783 3.937690 5.960502 48 H 4.593113 3.474833 4.882230 3.363346 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436821 6.424565 0.000000 9 N 9.142698 11.224980 7.628818 0.000000 10 C 1.317460 1.358414 5.728662 9.908225 0.000000 11 C 2.200894 1.318890 5.661479 11.305704 2.087221 12 C 2.438190 3.602626 3.365125 10.020811 3.475684 13 C 3.302976 4.416533 2.969015 10.004184 4.296505 14 C 4.613321 5.899421 2.476919 10.046571 5.731520 15 C 5.742057 6.935339 3.180490 10.373914 6.785919 16 C 4.721761 6.437780 1.300355 8.885933 5.991428 17 C 6.056139 8.061207 2.302755 7.749729 7.368566 18 C 5.252290 7.373521 1.381613 6.857546 6.554352 19 C 8.217010 10.357884 6.488716 1.157267 9.068132 20 C 5.625572 7.859912 2.467326 5.383989 6.844080 21 C 6.528524 8.775576 3.729654 4.825812 7.701894 22 C 7.243672 9.488817 4.874545 3.504942 8.308182 23 C 7.164715 9.371588 5.086823 2.591442 8.136724 24 C 6.349262 8.516844 4.253988 3.506255 7.324951 25 C 5.527240 7.722133 2.875679 4.827685 6.637656 26 C 4.031293 4.377952 4.429002 11.343439 4.664787 27 C 4.406013 4.487634 5.191671 11.523259 4.790805 28 C 5.488832 5.064307 6.537643 12.839365 5.638453 29 C 6.178716 5.521604 7.207366 13.921167 6.310833 30 C 5.918370 5.428845 6.683417 13.782410 6.215410 31 C 4.911742 4.875565 5.357617 12.558054 5.440444 32 H 2.098082 2.150770 6.349088 9.607374 1.080977 33 H 3.229779 2.145388 6.157780 12.253270 3.146329 34 H 3.235880 5.018518 1.929501 8.155138 4.373629 35 H 5.091605 6.135380 3.316866 10.938078 6.148662 36 H 6.930001 8.955691 3.345055 7.701094 8.226992 37 H 6.898141 9.097910 4.065635 5.629531 8.095720 38 H 8.071138 10.295302 5.830999 3.486233 9.102960 39 H 6.606419 8.662510 4.894168 3.488738 7.462044 40 H 5.122217 7.213094 2.531132 5.640912 6.210945 41 H 4.199254 4.553916 4.943584 10.726037 4.595083 42 H 7.124669 6.246280 8.280079 14.923851 7.134909 43 H 6.711369 6.097347 7.438467 14.687991 6.981552 44 H 3.264296 3.957648 4.076504 10.949315 4.120785 45 H 2.522156 4.181757 2.755624 9.193589 3.747495 46 H 5.637459 6.960741 3.005692 9.656628 6.664934 47 H 6.639163 7.924173 3.473315 10.550698 7.744967 48 H 6.092308 6.952002 4.187295 11.338683 6.995589 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387886 1.551793 0.000000 14 C 4.799273 2.544998 1.563318 0.000000 15 C 5.895766 3.918993 2.562196 1.535135 0.000000 16 C 5.460973 2.976560 2.526618 1.506870 2.481707 17 C 7.237179 4.808368 4.825886 3.916766 4.665657 18 C 6.682261 4.390945 4.276526 3.673137 4.351139 19 C 10.351934 8.950597 8.926296 8.920867 9.277182 20 C 7.385810 5.362751 5.287018 4.937539 5.489085 21 C 8.364034 6.396554 6.524332 6.143593 6.775149 22 C 9.235705 7.470974 7.588848 7.340812 7.892292 23 C 9.235500 7.660065 7.623382 7.539376 7.942146 24 C 8.358887 6.822828 6.598859 6.600132 6.884979 25 C 7.391421 5.631118 5.347241 5.240379 5.574352 26 C 3.312005 2.515356 1.525467 2.537235 2.998609 27 C 3.731059 3.582970 2.536059 3.621109 3.663299 28 C 4.390895 4.718159 3.805955 4.763976 4.653398 29 C 4.696751 5.075495 4.348072 5.118546 5.093794 30 C 4.365322 4.385766 3.844212 4.417134 4.636444 31 C 3.675484 3.103685 2.557339 3.122549 3.616539 32 H 3.130745 4.462273 5.222127 6.634955 7.636031 33 H 1.080389 2.862036 3.592718 4.875954 5.919950 34 H 4.384486 2.659768 1.930754 2.487761 3.083556 35 H 4.915115 2.739739 2.163999 1.091829 2.153636 36 H 8.160497 5.769467 5.885365 4.952579 5.662270 37 H 8.606011 6.548418 6.812628 6.305931 7.047806 38 H 10.068619 8.329368 8.548147 8.270004 8.869712 39 H 8.607402 7.279334 6.940854 7.076520 7.227960 40 H 6.849078 5.148763 4.635106 4.618611 4.803485 41 H 4.020835 3.828562 2.732591 3.865133 3.816870 42 H 5.526924 6.122381 5.430866 6.168568 6.056901 43 H 5.009384 5.062146 4.689651 5.088549 5.347401 44 H 2.724515 1.089772 2.184636 2.815749 4.227357 45 H 3.298824 1.089333 2.176866 2.736187 4.181813 46 H 6.072213 4.220915 2.782429 2.168840 1.091215 47 H 6.848097 4.711701 3.512104 2.171720 1.091911 48 H 5.883372 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717863 3.027459 2.501069 3.716758 1.398980 22 C 5.973236 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196800 4.266119 1.434176 2.792548 24 C 5.541838 4.933553 3.763099 2.452553 2.418762 25 C 4.160341 3.753874 2.487029 3.717968 1.398167 26 C 3.869715 6.254577 5.763593 10.293899 6.770144 27 C 4.878027 7.244881 6.564949 10.538136 7.382440 28 C 6.127616 8.532009 7.913569 11.874379 8.759858 29 C 6.575957 8.988995 8.555621 12.916945 9.552387 30 C 5.869606 8.217457 7.963347 12.727856 9.094799 31 C 4.530671 6.859866 6.611976 11.483296 7.765741 32 H 6.776111 7.968614 7.066441 8.861427 7.144882 33 H 5.741010 7.650165 7.229980 11.269659 8.082857 34 H 2.448336 4.198272 3.183707 7.098946 3.787536 35 H 2.120209 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820737 2.742281 2.723915 4.581858 2.158092 38 H 6.859420 5.066810 4.644553 2.672308 3.401577 39 H 6.183860 5.870727 4.631891 2.673248 3.401376 40 H 3.783049 4.021844 2.686339 4.590883 2.147741 41 H 4.900823 7.148290 6.294731 9.783826 6.925962 42 H 7.639238 10.054334 9.631251 13.935240 10.622324 43 H 6.509880 8.772614 8.658956 13.615405 9.865337 44 H 3.390300 5.162765 5.012898 9.863214 6.125596 45 H 2.567135 3.953413 3.546067 8.109792 4.479578 46 H 2.769495 4.793362 4.199241 8.596867 5.102580 47 H 2.685396 4.465271 4.391484 9.444825 5.586442 48 H 3.436861 5.699097 5.407457 10.257638 6.537330 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034611 9.074355 9.030405 7.929616 6.722180 27 C 8.706919 9.614755 9.372731 8.158666 7.075338 28 C 10.087041 10.996347 10.732075 9.497193 8.436736 29 C 10.841953 11.850225 11.712323 10.532911 9.391945 30 C 10.318003 11.425048 11.449081 10.364571 9.136107 31 C 8.964114 10.093788 10.177020 9.143575 7.884609 32 H 7.911701 8.349657 8.073698 7.316551 6.821285 33 H 9.087935 10.044848 10.102609 9.209380 8.161410 34 H 5.111338 6.001103 5.843992 4.730827 3.544380 35 H 6.797347 8.065863 8.394496 7.543127 6.170679 36 H 2.929066 4.246122 5.260300 5.270811 4.274890 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269364 9.062956 8.689304 7.422379 6.439942 42 H 11.918766 12.916353 12.750169 11.550386 10.430799 43 H 11.041114 12.200253 12.307979 11.270250 10.009315 44 H 7.080215 8.232713 8.543682 7.774555 6.545536 45 H 5.411020 6.505209 6.800838 6.088222 4.905748 46 H 6.455760 7.444907 7.324897 6.171381 4.940100 47 H 6.781054 7.939144 8.094389 7.132332 5.818831 48 H 7.837398 8.942189 8.944728 7.837489 6.554494 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634984 5.624285 6.445999 7.207810 7.217124 33 H 3.157158 3.669742 4.074512 4.071779 3.605433 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761571 4.036355 4.988121 5.044747 4.092803 36 H 7.308939 8.320418 9.602256 10.029065 9.213595 37 H 8.333515 9.146159 10.511880 11.152755 10.504697 38 H 10.049775 10.635845 12.019136 12.842940 12.371298 39 H 8.154114 8.199395 9.485664 10.614087 10.587021 40 H 5.908080 6.144742 7.484240 8.489266 8.325868 41 H 2.145500 1.081274 2.144127 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736723 3.983703 4.915477 4.970136 4.035682 45 H 3.460783 4.488896 5.708138 6.128151 5.421874 46 H 3.319671 3.649496 4.729396 5.435578 5.219403 47 H 4.008631 4.724916 5.635379 5.959181 5.407616 48 H 2.672430 3.194766 3.928537 4.238827 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478619 0.000000 33 H 3.111013 4.160716 0.000000 34 H 4.435242 5.004066 4.964436 0.000000 35 H 2.826505 7.126598 4.787626 3.488939 0.000000 36 H 7.858772 8.777922 8.578489 5.238598 5.210597 37 H 9.129108 8.372645 9.263825 5.639270 6.806686 38 H 11.024713 9.101964 10.881035 7.023366 8.932364 39 H 9.441584 7.363999 9.483531 5.015653 8.082005 40 H 7.132746 6.461823 7.580605 2.761126 5.632126 41 H 3.363317 5.285633 4.228086 3.181218 4.520390 42 H 3.383823 7.987945 4.836168 6.933093 6.051104 43 H 2.132349 8.003774 4.109336 6.554703 4.561180 44 H 2.796551 5.157873 2.684929 3.642906 2.565381 45 H 4.097464 4.597678 3.787431 2.557337 3.027419 46 H 4.243295 7.408119 6.250062 2.659239 3.059987 47 H 4.430733 8.591763 6.841208 3.889462 2.515438 48 H 3.071871 7.889217 5.747754 3.759642 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.316757 0.000000 38 H 4.708822 2.456550 0.000000 39 H 6.282363 4.951177 4.297158 0.000000 40 H 4.743933 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819903 10.106373 7.360437 5.463407 42 H 11.090379 12.235047 13.914228 11.590661 9.507921 43 H 9.719735 11.143880 13.114575 11.545646 9.241586 44 H 6.058450 7.090679 9.037123 8.289115 6.108378 45 H 4.861907 5.513469 7.321467 6.658272 4.598169 46 H 5.801124 6.886455 8.469191 6.398345 4.060853 47 H 5.352420 6.962321 8.867699 7.551771 5.161303 48 H 6.692320 8.111156 9.929699 8.105136 5.719193 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474232 5.969116 4.509657 0.000000 45 H 4.571745 7.185848 6.067301 1.770541 0.000000 46 H 3.490888 6.389657 6.052982 4.763496 4.409063 47 H 4.893821 6.872697 5.986167 4.913111 4.827657 48 H 3.557321 5.134214 4.548547 4.419577 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750957280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000011 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2122 321. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000136 0.000000419 0.000000033 2 9 0.000000227 0.000000832 0.000000485 3 9 -0.000000082 0.000000592 0.000000110 4 8 0.000000006 0.000000106 -0.000000088 5 7 0.000000104 -0.000000311 0.000000536 6 7 0.000000556 -0.000000312 0.000000553 7 7 0.000000835 -0.000000567 0.000000803 8 7 -0.000000120 -0.000000144 0.000000103 9 7 -0.000000472 -0.000001670 -0.000000816 10 6 0.000000501 -0.000000132 0.000000239 11 6 0.000000831 0.000000200 0.000000366 12 6 0.000000204 0.000000093 0.000000325 13 6 0.000000150 0.000000321 0.000000194 14 6 -0.000000059 0.000000437 -0.000000013 15 6 -0.000000277 0.000000595 -0.000000198 16 6 -0.000000138 0.000000261 -0.000000023 17 6 0.000000037 -0.000000120 -0.000000166 18 6 -0.000000168 -0.000000108 -0.000000290 19 6 -0.000000334 -0.000001463 -0.000000640 20 6 -0.000000279 -0.000000489 -0.000000381 21 6 -0.000000146 -0.000000596 -0.000000417 22 6 -0.000000335 -0.000000933 -0.000000409 23 6 -0.000000437 -0.000001068 -0.000000587 24 6 -0.000000423 -0.000000916 -0.000000768 25 6 -0.000000431 -0.000000691 -0.000000449 26 6 0.000000068 0.000000456 0.000000224 27 6 0.000000075 0.000000436 0.000000031 28 6 0.000000027 0.000000684 0.000000102 29 6 0.000000159 0.000000871 0.000000386 30 6 0.000000284 0.000000963 0.000000350 31 6 0.000000170 0.000000816 0.000000301 32 1 0.000000467 -0.000000744 0.000000408 33 1 0.000000543 0.000000223 0.000000568 34 1 -0.000000143 -0.000000109 -0.000000102 35 1 -0.000000012 0.000000641 0.000000149 36 1 -0.000000137 -0.000000063 -0.000000168 37 1 -0.000000092 -0.000000563 -0.000000234 38 1 -0.000000210 -0.000001092 -0.000000454 39 1 -0.000000479 -0.000001059 -0.000000692 40 1 -0.000000379 -0.000000511 -0.000000435 41 1 -0.000000072 0.000000237 -0.000000011 42 1 0.000000162 0.000001046 0.000000405 43 1 0.000000314 0.000001150 0.000000570 44 1 0.000000424 0.000000351 0.000000497 45 1 0.000000288 -0.000000063 0.000000271 46 1 -0.000000391 0.000000444 -0.000000299 47 1 -0.000000395 0.000000747 -0.000000242 48 1 -0.000000287 0.000000803 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001670 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000086 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -5.59D-11 DEPred=-6.32D-12 R= 8.85D+00 Trust test= 8.85D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.07940972D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21900 0.78100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 0.00000 -0.00000 0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 0.00000 2.73729 R10 2.48964 0.00000 -0.00000 0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 0.00000 -0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 -0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 -0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 -0.00000 0.00000 -0.00000 2.05937 R20 2.05854 0.00000 -0.00000 0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 0.00000 2.95424 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 0.00000 -0.00000 0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 -0.00000 0.00000 2.06326 R26 2.06210 0.00000 -0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 -0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 0.00000 -0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11179 0.00000 -0.00000 0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 -0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 -0.00000 0.00000 -0.00000 1.96081 A9 2.00683 0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96765 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 -0.00000 0.00000 1.92622 A19 1.91600 0.00000 -0.00000 0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 -0.00000 0.00000 1.89688 A21 1.91592 0.00000 -0.00000 0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 0.00000 -0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 0.00000 1.91372 A26 1.92774 0.00000 -0.00000 0.00000 -0.00000 1.92774 A27 1.94719 0.00000 -0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 0.00000 0.00000 -0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 -0.00000 0.00000 1.88998 A33 1.92323 -0.00000 0.00000 -0.00000 0.00000 1.92323 A34 1.92649 -0.00000 -0.00000 0.00000 0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 0.00000 0.00000 1.93344 A36 1.89624 0.00000 -0.00000 0.00000 -0.00000 1.89624 A37 1.89518 0.00000 -0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 0.00000 -0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 -0.00000 0.00000 2.14093 A41 2.15871 -0.00000 -0.00000 0.00000 -0.00000 2.15871 A42 1.92825 0.00000 -0.00000 0.00000 -0.00000 1.92824 A43 2.10984 -0.00000 0.00000 -0.00000 0.00000 2.10984 A44 2.24489 -0.00000 -0.00000 0.00000 -0.00000 2.24489 A45 1.99023 0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 -0.00000 0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 -0.00000 0.00000 2.07654 A51 2.10768 0.00000 -0.00000 0.00000 -0.00000 2.10768 A52 2.09779 -0.00000 -0.00000 0.00000 -0.00000 2.09779 A53 2.07757 -0.00000 0.00000 -0.00000 0.00000 2.07758 A54 2.08974 -0.00000 -0.00000 0.00000 -0.00000 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0.00010 D115 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D116 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.798297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977012 7.926761 6.671596 2 9 0 -1.995468 10.816297 2.821818 3 9 0 2.361783 9.384835 -0.060048 4 8 0 1.085296 8.420437 4.463553 5 7 0 1.126584 11.194110 5.091346 6 7 0 2.136244 10.915683 5.946914 7 7 0 2.712311 12.610432 4.572622 8 7 0 -0.491014 7.381824 6.489711 9 7 0 3.766939 4.254422 11.993169 10 6 0 3.059189 11.788196 5.596777 11 6 0 1.491627 12.203740 4.282788 12 6 0 -0.102514 10.427935 5.113348 13 6 0 -0.055456 9.191601 4.176692 14 6 0 -1.349968 8.337169 4.372015 15 6 0 -1.364803 7.114930 3.443279 16 6 0 -1.476353 7.878741 5.801884 17 6 0 -2.193032 7.230514 8.033383 18 6 0 -0.873614 7.014395 7.765433 19 6 0 2.984409 4.723163 11.280993 20 6 0 0.121738 6.432065 8.682925 21 6 0 -0.114315 6.373262 10.060592 22 6 0 0.817877 5.811686 10.914939 23 6 0 2.013771 5.303431 10.398944 24 6 0 2.264821 5.364323 9.025749 25 6 0 1.323507 5.925069 8.179362 26 6 0 0.066497 9.650689 2.727066 27 6 0 1.175792 9.299306 1.962188 28 6 0 1.278323 9.739981 0.654533 29 6 0 0.313162 10.529156 0.055916 30 6 0 -0.798743 10.887125 0.807613 31 6 0 -0.898471 10.445638 2.113514 32 1 0 4.014108 11.838654 6.100854 33 1 0 0.844465 12.606681 3.517242 34 1 0 0.922080 7.982240 5.321106 35 1 0 -2.207824 8.970846 4.138290 36 1 0 -2.743223 7.005201 8.934113 37 1 0 -1.027542 6.784342 10.475247 38 1 0 0.628415 5.772101 11.981175 39 1 0 3.192609 4.970552 8.627372 40 1 0 1.512943 5.967262 7.114073 41 1 0 1.952788 8.684020 2.394454 42 1 0 0.432514 10.852798 -0.970794 43 1 0 -1.588971 11.502879 0.395270 44 1 0 -0.928847 11.082240 4.836469 45 1 0 -0.243747 10.104467 6.143915 46 1 0 -0.480492 6.499501 3.616465 47 1 0 -2.253833 6.508281 3.627322 48 1 0 -1.373912 7.424030 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912599 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649894 4.233975 4.798171 0.000000 5 N 5.478344 3.878235 5.597861 2.844132 0.000000 6 N 5.966926 5.181423 6.203060 3.087248 1.352380 7 N 7.662301 5.333612 5.655880 4.496124 2.188510 8 N 2.551514 5.245229 7.419558 2.769258 4.370992 9 N 9.342702 12.664013 13.174811 9.013435 10.137352 10 C 7.245801 5.847610 6.185644 4.064757 2.084073 11 C 6.630814 4.027315 5.250106 3.809351 1.344015 12 C 4.116642 2.997533 5.824504 2.421399 1.448513 13 C 4.044731 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994304 5.875191 2.438406 3.848747 15 C 3.698691 3.805795 5.595821 2.957751 5.055971 16 C 1.735131 4.216575 7.166718 2.940512 4.274554 17 C 1.718676 6.329081 9.533680 4.990695 5.948573 18 C 2.540310 6.336587 8.793459 4.088606 5.349911 19 C 8.188291 11.553488 12.277543 7.984607 9.145294 20 C 3.985199 7.619489 9.496117 4.762895 6.048655 21 C 4.700393 8.699376 10.845644 6.079214 7.033762 22 C 6.072947 9.922683 11.644800 6.964013 7.935995 23 C 6.758912 10.192081 11.232519 6.768062 7.978583 24 C 6.291656 9.293161 9.936077 5.616471 7.124712 25 C 4.977408 7.977655 8.996437 4.482281 6.110434 26 C 5.272019 2.370511 3.620362 2.359419 3.015916 27 C 6.427144 3.618994 2.345918 2.652814 3.658460 28 C 7.589511 4.071031 1.345600 4.035726 4.671490 29 C 7.833577 3.614200 2.349418 4.946731 5.143867 30 C 6.920614 2.343969 3.605362 4.795836 4.706537 31 C 5.607243 1.357382 4.059424 3.682316 3.678116 32 H 8.031464 6.921871 6.834334 4.789875 3.126075 33 H 6.815811 3.428456 5.047727 4.298620 2.133718 34 H 4.126719 4.773929 5.744287 0.976756 3.226564 35 H 2.845945 2.276814 6.219223 3.354606 4.119404 36 H 2.454163 7.241805 10.612195 6.053624 6.876716 37 H 4.424174 8.704511 11.368488 6.578857 7.285101 38 H 6.770029 10.780653 12.690448 7.983550 8.781577 39 H 7.115368 9.736187 9.779950 5.803436 7.450142 40 H 4.918853 7.365157 7.991768 3.636786 5.617885 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865251 4.503370 2.589682 5.989543 6.111282 43 H 7.355783 2.554364 4.505760 5.762298 5.433480 44 H 4.185656 2.295044 6.138836 3.358725 2.074192 45 H 3.534344 3.822506 6.767260 2.725055 2.042799 46 H 4.195653 4.643419 5.469956 2.619016 5.176612 47 H 3.435501 4.390283 6.570782 3.937691 5.960501 48 H 4.593119 3.474833 4.882229 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436809 6.424552 0.000000 9 N 9.142690 11.224957 7.628818 0.000000 10 C 1.317460 1.358414 5.728646 9.908204 0.000000 11 C 2.200894 1.318890 5.661471 11.305692 2.087221 12 C 2.438190 3.602627 3.365131 10.020822 3.475684 13 C 3.302983 4.416526 2.969017 10.004187 4.296506 14 C 4.613319 5.899418 2.476918 10.046569 5.731517 15 C 5.742059 6.935331 3.180485 10.373905 6.785917 16 C 4.721748 6.437771 1.300355 8.885933 5.991414 17 C 6.056109 8.061189 2.302756 7.749728 7.368537 18 C 5.252267 7.373502 1.381613 6.857546 6.554326 19 C 8.217000 10.357861 6.488715 1.157267 9.068109 20 C 5.625551 7.859890 2.467325 5.383989 6.844054 21 C 6.528473 8.775530 3.729651 4.825812 7.701837 22 C 7.243629 9.488773 4.874543 3.504942 8.308129 23 C 7.164701 9.371566 5.086823 2.591442 8.136700 24 C 6.349280 8.516847 4.253989 3.506254 7.324958 25 C 5.527259 7.722138 2.875681 4.827685 6.637665 26 C 4.031312 4.377955 4.429002 11.343440 4.664802 27 C 4.406039 4.487629 5.191670 11.523258 4.790824 28 C 5.488861 5.064310 6.537642 12.839363 5.638479 29 C 6.178745 5.521617 7.207365 13.921166 6.310863 30 C 5.918393 5.428865 6.683417 13.782411 6.215437 31 C 4.911760 4.875581 5.357618 12.558057 5.440464 32 H 2.098082 2.150770 6.349069 9.607343 1.080977 33 H 3.229779 2.145388 6.157776 12.253262 3.146329 34 H 3.235880 5.018497 1.929500 8.155139 4.373618 35 H 5.091604 6.135386 3.316867 10.938079 6.148664 36 H 6.929966 8.955672 3.345055 7.701092 8.226958 37 H 6.898066 9.097846 4.065630 5.629532 8.095640 38 H 8.071078 10.295244 5.830995 3.486234 9.102889 39 H 6.606463 8.662531 4.894171 3.488738 7.462076 40 H 5.122269 7.213124 2.531138 5.640913 6.210985 41 H 4.199279 4.553900 4.943583 10.726034 4.595096 42 H 7.124699 6.246296 8.280079 14.923850 7.134941 43 H 6.711391 6.097374 7.438469 14.687994 6.981581 44 H 3.264293 3.957653 4.076517 10.949332 4.120785 45 H 2.522149 4.181758 2.755631 9.193607 3.747491 46 H 5.637461 6.960726 3.005686 9.656616 6.664929 47 H 6.639162 7.924167 3.473309 10.550686 7.744963 48 H 6.092316 6.951999 4.187290 11.338674 6.995594 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387876 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895757 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976560 2.526618 1.506870 2.481707 17 C 7.237171 4.808365 4.825884 3.916767 4.665659 18 C 6.682252 4.390946 4.276525 3.673137 4.351136 19 C 10.351923 8.950607 8.926299 8.920866 9.277173 20 C 7.385800 5.362756 5.287019 4.937539 5.489080 21 C 8.364003 6.396542 6.524322 6.143589 6.775148 22 C 9.235677 7.470966 7.588841 7.340809 7.892289 23 C 9.235489 7.660074 7.623384 7.539375 7.942138 24 C 8.358895 6.822853 6.598871 6.600133 6.884966 25 C 7.391431 5.631144 5.347255 5.240381 5.574340 26 C 3.311998 2.515356 1.525467 2.537235 2.998609 27 C 3.731041 3.582970 2.536060 3.621109 3.663298 28 C 4.390881 4.718159 3.805955 4.763976 4.653398 29 C 4.696749 5.075495 4.348072 5.118546 5.093794 30 C 4.365330 4.385766 3.844213 4.417135 4.636444 31 C 3.675492 3.103685 2.557339 3.122549 3.616539 32 H 3.130745 4.462273 5.222131 6.634953 7.636030 33 H 1.080389 2.862037 3.592701 4.875951 5.919938 34 H 4.384467 2.659771 1.930754 2.487760 3.083552 35 H 4.915122 2.739740 2.163999 1.091829 2.153636 36 H 8.160490 5.769463 5.885362 4.952579 5.662273 37 H 8.605965 6.548390 6.812609 6.305924 7.047809 38 H 10.068579 8.329352 8.548135 8.270000 8.869711 39 H 8.607425 7.279371 6.940874 7.076523 7.227944 40 H 6.849108 5.148807 4.635132 4.618615 4.803467 41 H 4.020808 3.828563 2.732591 3.865132 3.816868 42 H 5.526924 6.122381 5.430866 6.168568 6.056901 43 H 5.009399 5.062145 4.689651 5.088550 5.347402 44 H 2.724522 1.089772 2.184636 2.815755 4.227362 45 H 3.298827 1.089333 2.176866 2.736183 4.181810 46 H 6.072197 4.220915 2.782429 2.168840 1.091215 47 H 6.848091 4.711702 3.512104 2.171720 1.091911 48 H 5.883365 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402500 3.771874 2.452088 2.418959 23 C 6.320296 5.196799 4.266118 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160343 3.753871 2.487028 3.717968 1.398167 26 C 3.869715 6.254576 5.763592 10.293900 6.770144 27 C 4.878026 7.244879 6.564947 10.538135 7.382439 28 C 6.127616 8.532008 7.913568 11.874378 8.759856 29 C 6.575957 8.988995 8.555620 12.916945 9.552386 30 C 5.869606 8.217457 7.963347 12.727857 9.094800 31 C 4.530671 6.859865 6.611976 11.483298 7.765742 32 H 6.776095 7.968576 7.066409 8.861395 7.144847 33 H 5.741010 7.650169 7.229978 11.269651 8.082852 34 H 2.448334 4.198269 3.183705 7.098947 3.787535 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820732 2.742287 2.723915 4.581859 2.158092 38 H 6.859418 5.066813 4.644552 2.672308 3.401577 39 H 6.183862 5.870723 4.631890 2.673248 3.401376 40 H 3.783052 4.021839 2.686338 4.590884 2.147741 41 H 4.900822 7.148288 6.294729 9.783823 6.925959 42 H 7.639238 10.054334 9.631250 13.935239 10.622323 43 H 6.509880 8.772614 8.658957 13.615407 9.865338 44 H 3.390309 5.162772 5.012908 9.863231 6.125608 45 H 2.567131 3.953405 3.546069 8.109809 4.479586 46 H 2.769494 4.793364 4.199237 8.596855 5.102573 47 H 2.685396 4.465276 4.391482 9.444813 5.586436 48 H 3.436861 5.699100 5.407455 10.257629 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034602 9.074347 9.030406 7.929626 6.722191 27 C 8.706908 9.614746 9.372730 8.158674 7.075347 28 C 10.087031 10.996337 10.732073 9.497201 8.436744 29 C 10.841944 11.850217 11.712322 10.532919 9.391953 30 C 10.317995 11.425041 11.449083 10.364580 9.136117 31 C 8.964106 10.093782 10.177022 9.143586 7.884620 32 H 7.911632 8.349590 8.073665 7.316555 6.821291 33 H 9.087915 10.044829 10.102601 9.209387 8.161420 34 H 5.111326 6.001094 5.843992 4.730838 3.544394 35 H 6.797344 8.065862 8.394497 7.543130 6.170682 36 H 2.929072 4.246125 5.260298 5.270805 4.274884 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269352 9.062945 8.689301 7.422386 6.439950 42 H 11.918756 12.916345 12.750168 11.550393 10.430807 43 H 11.041107 12.200247 12.307981 11.270259 10.009325 44 H 7.080212 8.232714 8.543697 7.774584 6.545567 45 H 5.411008 6.505205 6.800853 6.088255 4.905782 46 H 6.455757 7.444902 7.324886 6.171364 4.940083 47 H 6.781057 7.939143 8.094378 7.132313 5.818812 48 H 7.837396 8.942185 8.944720 7.837477 6.554484 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635004 5.624312 6.446035 7.207848 7.217157 33 H 3.157134 3.669700 4.074469 4.071752 3.605425 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092804 36 H 7.308937 8.320416 9.602255 10.029064 9.213595 37 H 8.333497 9.146141 10.511862 11.152738 10.504681 38 H 10.049762 10.635830 12.019121 12.842926 12.371287 39 H 8.154132 8.199410 9.485679 10.614101 10.587037 40 H 5.908102 6.144762 7.484258 8.489284 8.325886 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736719 3.983698 4.915471 4.970129 4.035676 45 H 3.460783 4.488898 5.708140 6.128151 5.421871 46 H 3.319670 3.649495 4.729395 5.435578 5.219403 47 H 4.008631 4.724915 5.635378 5.959181 5.407617 48 H 2.672430 3.194764 3.928536 4.238827 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478643 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004056 4.964413 0.000000 35 H 2.826506 7.126600 4.787636 3.488938 0.000000 36 H 7.858771 8.777879 8.578495 5.238594 5.210598 37 H 9.129092 8.372551 9.263794 5.639251 6.806680 38 H 11.024702 9.101876 10.881007 7.023352 8.932360 39 H 9.441602 7.364033 9.483548 5.015672 8.082010 40 H 7.132766 6.461864 7.580629 2.761157 5.632132 41 H 3.363317 5.285656 4.228037 3.181217 4.520390 42 H 3.383823 7.987988 4.836142 6.933093 6.051105 43 H 2.132349 8.003807 4.109342 6.554703 4.561181 44 H 2.796546 5.157871 2.684942 3.642911 2.565389 45 H 4.097461 4.597672 3.787438 2.557345 3.027412 46 H 4.243296 7.408116 6.250040 2.659233 3.059987 47 H 4.430733 8.591759 6.841202 3.889457 2.515438 48 H 3.071872 7.889225 5.747739 3.759638 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.708829 2.456551 0.000000 39 H 6.282356 4.951177 4.297158 0.000000 40 H 4.743924 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819884 10.106357 7.360453 5.463428 42 H 11.090378 12.235030 13.914214 11.590675 9.507937 43 H 9.719735 11.143865 13.114565 11.545662 9.241604 44 H 6.058456 7.090662 9.037116 8.289154 6.108422 45 H 4.861897 5.513439 7.321453 6.658318 4.598221 46 H 5.801126 6.886457 8.469189 6.398324 4.060829 47 H 5.352425 6.962332 8.867704 7.551744 5.161273 48 H 6.692324 8.111156 9.929697 8.105121 5.719178 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969109 4.509651 0.000000 45 H 4.571749 7.185848 6.067297 1.770541 0.000000 46 H 3.490886 6.389657 6.052984 4.763500 4.409062 47 H 4.893819 6.872697 5.986168 4.913118 4.827653 48 H 3.557318 5.134214 4.548548 4.419580 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724438 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753102513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000009 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2664 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000000340 0.000000034 2 9 0.000000314 0.000000822 0.000000453 3 9 -0.000000050 0.000000579 0.000000078 4 8 -0.000000051 0.000000056 -0.000000057 5 7 0.000000541 0.000000036 0.000000275 6 7 0.000000387 -0.000000472 0.000000398 7 7 0.000000497 -0.000000260 0.000000433 8 7 -0.000000153 -0.000000022 -0.000000221 9 7 -0.000000521 -0.000001635 -0.000000858 10 6 0.000000566 -0.000000483 0.000000492 11 6 0.000000571 0.000000092 0.000000681 12 6 0.000000279 0.000000143 0.000000326 13 6 0.000000051 0.000000187 0.000000126 14 6 -0.000000077 0.000000474 0.000000023 15 6 -0.000000297 0.000000621 -0.000000174 16 6 -0.000000059 0.000000235 -0.000000025 17 6 -0.000000163 0.000000007 -0.000000134 18 6 -0.000000177 -0.000000180 -0.000000200 19 6 -0.000000354 -0.000001454 -0.000000646 20 6 -0.000000217 -0.000000515 -0.000000299 21 6 -0.000000220 -0.000000703 -0.000000359 22 6 -0.000000338 -0.000000966 -0.000000466 23 6 -0.000000360 -0.000001100 -0.000000615 24 6 -0.000000385 -0.000000900 -0.000000622 25 6 -0.000000346 -0.000000585 -0.000000476 26 6 0.000000083 0.000000525 0.000000192 27 6 0.000000021 0.000000438 0.000000098 28 6 0.000000051 0.000000643 0.000000153 29 6 0.000000133 0.000000905 0.000000349 30 6 0.000000237 0.000000957 0.000000450 31 6 0.000000175 0.000000779 0.000000343 32 1 0.000000605 -0.000000723 0.000000436 33 1 0.000000657 0.000000206 0.000000739 34 1 -0.000000095 -0.000000083 -0.000000109 35 1 0.000000039 0.000000635 0.000000165 36 1 -0.000000137 -0.000000067 -0.000000151 37 1 -0.000000108 -0.000000631 -0.000000245 38 1 -0.000000236 -0.000001149 -0.000000453 39 1 -0.000000470 -0.000000994 -0.000000688 40 1 -0.000000361 -0.000000464 -0.000000463 41 1 -0.000000074 0.000000234 -0.000000024 42 1 0.000000172 0.000001054 0.000000382 43 1 0.000000330 0.000001160 0.000000563 44 1 0.000000403 0.000000309 0.000000479 45 1 0.000000282 -0.000000019 0.000000304 46 1 -0.000000399 0.000000439 -0.000000310 47 1 -0.000000398 0.000000734 -0.000000248 48 1 -0.000000288 0.000000795 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001635 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000032 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -2.14D-11 DEPred=-5.80D-11 R= 3.69D-01 Trust test= 3.69D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.00951066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78465 0.21535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 0.00000 2.65794 R6 1.84580 0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 0.00000 -0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 -0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 -0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 -0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 -0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 R29 2.57681 0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 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D116 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 -0.00000 0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 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=-3.918265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977012 7.926760 6.671595 2 9 0 -1.995466 10.816299 2.821821 3 9 0 2.361781 9.384834 -0.060049 4 8 0 1.085297 8.420435 4.463552 5 7 0 1.126586 11.194110 5.091343 6 7 0 2.136252 10.915683 5.946904 7 7 0 2.712308 12.610437 4.572614 8 7 0 -0.491014 7.381824 6.489712 9 7 0 3.766936 4.254422 11.993173 10 6 0 3.059193 11.788198 5.596764 11 6 0 1.491623 12.203744 4.282786 12 6 0 -0.102511 10.427934 5.113349 13 6 0 -0.055455 9.191599 4.176692 14 6 0 -1.349967 8.337169 4.372015 15 6 0 -1.364803 7.114930 3.443279 16 6 0 -1.476352 7.878741 5.801885 17 6 0 -2.193033 7.230513 8.033383 18 6 0 -0.873615 7.014394 7.765433 19 6 0 2.984406 4.723163 11.280996 20 6 0 0.121737 6.432064 8.682926 21 6 0 -0.114319 6.373255 10.060593 22 6 0 0.817872 5.811679 10.914940 23 6 0 2.013769 5.303430 10.398946 24 6 0 2.264823 5.364329 9.025753 25 6 0 1.323510 5.925075 8.179365 26 6 0 0.066498 9.650689 2.727067 27 6 0 1.175792 9.299305 1.962188 28 6 0 1.278323 9.739981 0.654533 29 6 0 0.313162 10.529157 0.055917 30 6 0 -0.798742 10.887127 0.807615 31 6 0 -0.898469 10.445639 2.113516 32 1 0 4.014116 11.838656 6.100836 33 1 0 0.844455 12.606686 3.517246 34 1 0 0.922081 7.982238 5.321105 35 1 0 -2.207822 8.970847 4.138291 36 1 0 -2.743224 7.005199 8.934112 37 1 0 -1.027549 6.784330 10.475246 38 1 0 0.628407 5.772090 11.981175 39 1 0 3.192614 4.970562 8.627376 40 1 0 1.512948 5.967272 7.114077 41 1 0 1.952788 8.684018 2.394453 42 1 0 0.432513 10.852799 -0.970793 43 1 0 -1.588969 11.502882 0.395273 44 1 0 -0.928845 11.082238 4.836474 45 1 0 -0.243739 10.104465 6.143916 46 1 0 -0.480494 6.499501 3.616465 47 1 0 -2.253835 6.508283 3.627323 48 1 0 -1.373913 7.424031 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912599 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649895 4.233975 4.798171 0.000000 5 N 5.478347 3.878231 5.597859 2.844134 0.000000 6 N 5.966934 5.181420 6.203051 3.087248 1.352380 7 N 7.662304 5.333605 5.655877 4.496129 2.188510 8 N 2.551514 5.245228 7.419559 2.769258 4.370994 9 N 9.342703 12.664012 13.174815 9.013437 10.137356 10 C 7.245808 5.847604 6.185635 4.064759 2.084073 11 C 6.630814 4.027308 5.250109 3.809358 1.344015 12 C 4.116644 2.997534 5.824504 2.421400 1.448513 13 C 4.044732 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994304 5.875191 2.438406 3.848747 15 C 3.698690 3.805795 5.595821 2.957751 5.055971 16 C 1.735131 4.216575 7.166719 2.940512 4.274556 17 C 1.718676 6.329081 9.533681 4.990696 5.948577 18 C 2.540310 6.336587 8.793461 4.088607 5.349915 19 C 8.188292 11.553488 12.277547 7.984609 9.145297 20 C 3.985199 7.619489 9.496118 4.762897 6.048659 21 C 4.700392 8.699377 10.845648 6.079218 7.033771 22 C 6.072946 9.922684 11.644804 6.964016 7.936003 23 C 6.758912 10.192081 11.232522 6.768063 7.978587 24 C 6.291657 9.293159 9.936078 5.616470 7.124711 25 C 4.977409 7.977653 8.996437 4.482280 6.110433 26 C 5.272019 2.370511 3.620362 2.359419 3.015914 27 C 6.427144 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671488 29 C 7.833576 3.614200 2.349418 4.946731 5.143864 30 C 6.920614 2.343969 3.605362 4.795836 4.706533 31 C 5.607243 1.357382 4.059424 3.682316 3.678112 32 H 8.031473 6.921866 6.834321 4.789876 3.126075 33 H 6.815808 3.428448 5.047737 4.298628 2.133718 34 H 4.126721 4.773929 5.744287 0.976756 3.226567 35 H 2.845944 2.276814 6.219222 3.354606 4.119403 36 H 2.454162 7.241804 10.612195 6.053625 6.876720 37 H 4.424174 8.704513 11.368493 6.578862 7.285113 38 H 6.770029 10.780655 12.690453 7.983554 8.781587 39 H 7.115368 9.736184 9.779951 5.803433 7.450138 40 H 4.918854 7.365154 7.991766 3.636781 5.617879 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865251 4.503370 2.589682 5.989543 6.111278 43 H 7.355783 2.554364 4.505760 5.762298 5.433475 44 H 4.185654 2.295045 6.138839 3.358725 2.074192 45 H 3.534349 3.822509 6.767259 2.725054 2.042799 46 H 4.195652 4.643420 5.469957 2.619016 5.176613 47 H 3.435500 4.390284 6.570782 3.937690 5.960501 48 H 4.593118 3.474834 4.882229 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436815 6.424557 0.000000 9 N 9.142697 11.224969 7.628818 0.000000 10 C 1.317460 1.358414 5.728653 9.908216 0.000000 11 C 2.200894 1.318890 5.661474 11.305699 2.087221 12 C 2.438190 3.602627 3.365129 10.020821 3.475684 13 C 3.302982 4.416527 2.969017 10.004187 4.296505 14 C 4.613320 5.899418 2.476918 10.046570 5.731518 15 C 5.742059 6.935331 3.180486 10.373907 6.785917 16 C 4.721753 6.437773 1.300355 8.885933 5.991419 17 C 6.056118 8.061195 2.302756 7.749728 7.368546 18 C 5.252276 7.373509 1.381613 6.857546 6.554335 19 C 8.217007 10.357872 6.488716 1.157267 9.068121 20 C 5.625560 7.859899 2.467326 5.383989 6.844064 21 C 6.528488 8.775544 3.729651 4.825813 7.701854 22 C 7.243643 9.488787 4.874544 3.504942 8.308146 23 C 7.164709 9.371576 5.086823 2.591443 8.136712 24 C 6.349281 8.516851 4.253989 3.506255 7.324963 25 C 5.527260 7.722142 2.875681 4.827685 6.637668 26 C 4.031307 4.377952 4.429003 11.343441 4.664797 27 C 4.406032 4.487627 5.191671 11.523260 4.790818 28 C 5.488853 5.064306 6.537643 12.839366 5.638470 29 C 6.178736 5.521610 7.207366 13.921169 6.310852 30 C 5.918386 5.428857 6.683418 13.782413 6.215428 31 C 4.911755 4.875574 5.357618 12.558057 5.440457 32 H 2.098082 2.150770 6.349076 9.607359 1.080977 33 H 3.229779 2.145388 6.157777 12.253267 3.146329 34 H 3.235882 5.018503 1.929501 8.155140 4.373622 35 H 5.091605 6.135383 3.316867 10.938079 6.148663 36 H 6.929977 8.955679 3.345055 7.701092 8.226969 37 H 6.898086 9.097863 4.065631 5.629532 8.095662 38 H 8.071095 10.295261 5.830996 3.486234 9.102911 39 H 6.606458 8.662533 4.894170 3.488738 7.462076 40 H 5.122262 7.213122 2.531137 5.640913 6.210981 41 H 4.199273 4.553902 4.943584 10.726037 4.595092 42 H 7.124690 6.246288 8.280079 14.923853 7.134930 43 H 6.711384 6.097363 7.438469 14.687995 6.981571 44 H 3.264294 3.957652 4.076513 10.949328 4.120785 45 H 2.522151 4.181758 2.755630 9.193602 3.747492 46 H 5.637461 6.960728 3.005687 9.656618 6.664930 47 H 6.639163 7.924167 3.473310 10.550688 7.744964 48 H 6.092314 6.951998 4.187291 11.338676 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387878 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895759 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976559 2.526618 1.506870 2.481707 17 C 7.237174 4.808365 4.825884 3.916766 4.665659 18 C 6.682255 4.390946 4.276526 3.673137 4.351137 19 C 10.351929 8.950606 8.926299 8.920866 9.277175 20 C 7.385804 5.362755 5.287020 4.937539 5.489081 21 C 8.364012 6.396544 6.524325 6.143590 6.775148 22 C 9.235686 7.470968 7.588843 7.340809 7.892290 23 C 9.235495 7.660072 7.623384 7.539376 7.942139 24 C 8.358897 6.822849 6.598869 6.600133 6.884969 25 C 7.391432 5.631139 5.347253 5.240381 5.574342 26 C 3.311999 2.515356 1.525467 2.537235 2.998609 27 C 3.731044 3.582971 2.536060 3.621109 3.663298 28 C 4.390883 4.718159 3.805955 4.763975 4.653398 29 C 4.696747 5.075495 4.348072 5.118546 5.093794 30 C 4.365326 4.385766 3.844213 4.417135 4.636445 31 C 3.675488 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222130 6.634954 7.636030 33 H 1.080389 2.862037 3.592704 4.875951 5.919939 34 H 4.384472 2.659770 1.930754 2.487760 3.083551 35 H 4.915119 2.739740 2.163999 1.091829 2.153636 36 H 8.160492 5.769464 5.885363 4.952579 5.662273 37 H 8.605977 6.548396 6.812613 6.305925 7.047808 38 H 10.068590 8.329355 8.548138 8.270001 8.869711 39 H 8.607424 7.279364 6.940871 7.076523 7.227948 40 H 6.849105 5.148798 4.635127 4.618614 4.803471 41 H 4.020814 3.828562 2.732591 3.865132 3.816868 42 H 5.526921 6.122381 5.430866 6.168568 6.056901 43 H 5.009393 5.062146 4.689651 5.088550 5.347403 44 H 2.724521 1.089772 2.184636 2.815753 4.227361 45 H 3.298827 1.089333 2.176866 2.736185 4.181811 46 H 6.072200 4.220915 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171720 1.091911 48 H 5.883365 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501068 3.716758 1.398980 22 C 5.973235 4.402500 3.771874 2.452089 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160342 3.753871 2.487028 3.717968 1.398167 26 C 3.869715 6.254576 5.763593 10.293902 6.770144 27 C 4.878027 7.244880 6.564948 10.538138 7.382440 28 C 6.127616 8.532008 7.913568 11.874380 8.759857 29 C 6.575957 8.988995 8.555621 12.916947 9.552387 30 C 5.869606 8.217456 7.963348 12.727858 9.094800 31 C 4.530671 6.859865 6.611977 11.483299 7.765742 32 H 6.776100 7.968589 7.066420 8.861411 7.144861 33 H 5.741010 7.650167 7.229979 11.269657 8.082854 34 H 2.448334 4.198270 3.183706 7.098948 3.787536 35 H 2.120210 4.266230 4.331741 9.798995 5.703154 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820733 2.742285 2.723915 4.581859 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783051 4.021840 2.686338 4.590884 2.147741 41 H 4.900823 7.148288 6.294730 9.783826 6.925961 42 H 7.639238 10.054334 9.631250 13.935241 10.622325 43 H 6.509880 8.772614 8.658957 13.615408 9.865339 44 H 3.390306 5.162768 5.012904 9.863227 6.125604 45 H 2.567132 3.953407 3.546068 8.109804 4.479584 46 H 2.769494 4.793363 4.199238 8.596857 5.102574 47 H 2.685397 4.465275 4.391482 9.444816 5.586437 48 H 3.436861 5.699099 5.407455 10.257631 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034604 9.074349 9.030407 7.929625 6.722190 27 C 8.706912 9.614749 9.372732 8.158674 7.075347 28 C 10.087034 10.996341 10.732076 9.497201 8.436744 29 C 10.841946 11.850219 11.712324 10.532919 9.391953 30 C 10.317997 11.425044 11.449084 10.364580 9.136116 31 C 8.964108 10.093784 10.177023 9.143585 7.884619 32 H 7.911653 8.349612 8.073680 7.316561 6.821296 33 H 9.087921 10.044835 10.102606 9.209388 8.161420 34 H 5.111330 6.001098 5.843994 4.730837 3.544392 35 H 6.797345 8.065862 8.394497 7.543130 6.170682 36 H 2.929070 4.246124 5.260299 5.270806 4.274885 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269356 9.062949 8.689304 7.422387 6.439951 42 H 11.918759 12.916348 12.750170 11.550394 10.430807 43 H 11.041108 12.200249 12.307981 11.270259 10.009324 44 H 7.080211 8.232712 8.543693 7.774577 6.545560 45 H 5.411010 6.505205 6.800849 6.088247 4.905774 46 H 6.455757 7.444903 7.324888 6.171367 4.940086 47 H 6.781056 7.939143 8.094380 7.132317 5.818816 48 H 7.837396 8.942186 8.944722 7.837480 6.554486 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634998 5.624303 6.446023 7.207835 7.217146 33 H 3.157138 3.669709 4.074478 4.071756 3.605424 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036354 4.988121 5.044747 4.092803 36 H 7.308938 8.320417 9.602255 10.029064 9.213595 37 H 8.333501 9.146145 10.511866 11.152742 10.504684 38 H 10.049766 10.635835 12.019125 12.842930 12.371290 39 H 8.154130 8.199409 9.485678 10.614101 10.587036 40 H 5.908099 6.144760 7.484256 8.489282 8.325884 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983700 4.915473 4.970132 4.035679 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649495 4.729396 5.435579 5.219404 47 H 4.008631 4.724915 5.635378 5.959181 5.407617 48 H 2.672430 3.194764 3.928536 4.238827 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478635 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004060 4.964419 0.000000 35 H 2.826505 7.126600 4.787632 3.488938 0.000000 36 H 7.858771 8.777893 8.578493 5.238596 5.210597 37 H 9.129095 8.372578 9.263801 5.639256 6.806681 38 H 11.024705 9.101903 10.881015 7.023357 8.932361 39 H 9.441600 7.364033 9.483548 5.015670 8.082009 40 H 7.132764 6.461860 7.580627 2.761152 5.632131 41 H 3.363317 5.285649 4.228049 3.181217 4.520389 42 H 3.383823 7.987974 4.836146 6.933093 6.051104 43 H 2.132349 8.003796 4.109337 6.554703 4.561181 44 H 2.796548 5.157872 2.684940 3.642910 2.565388 45 H 4.097463 4.597674 3.787437 2.557343 3.027415 46 H 4.243297 7.408116 6.250044 2.659233 3.059987 47 H 4.430734 8.591760 6.841202 3.889457 2.515438 48 H 3.071872 7.889222 5.747741 3.759638 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.708827 2.456551 0.000000 39 H 6.282357 4.951177 4.297159 0.000000 40 H 4.743926 4.291756 4.950672 2.470786 0.000000 41 H 8.224239 8.819889 10.106362 7.360452 5.463425 42 H 11.090378 12.235034 13.914218 11.590674 9.507936 43 H 9.719734 11.143868 13.114567 11.545660 9.241602 44 H 6.058453 7.090663 9.037116 8.289146 6.108413 45 H 4.861900 5.513445 7.321455 6.658307 4.598209 46 H 5.801126 6.886456 8.469189 6.398328 4.060834 47 H 5.352424 6.962330 8.867703 7.551750 5.161279 48 H 6.692323 8.111156 9.929697 8.105124 5.719181 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969112 4.509654 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490886 6.389658 6.052984 4.763499 4.409062 47 H 4.893819 6.872697 5.986169 4.913116 4.827655 48 H 3.557318 5.134215 4.548549 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751851398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000003 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3108 1709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3509 3431. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000352 0.000000031 2 9 0.000000326 0.000000803 0.000000450 3 9 -0.000000042 0.000000588 0.000000082 4 8 -0.000000027 0.000000062 -0.000000016 5 7 0.000000502 0.000000213 0.000000273 6 7 0.000000388 -0.000000417 0.000000476 7 7 0.000000389 -0.000000217 0.000000441 8 7 -0.000000164 -0.000000015 -0.000000233 9 7 -0.000000591 -0.000001591 -0.000000938 10 6 0.000000603 -0.000000539 0.000000604 11 6 0.000000665 -0.000000129 0.000000467 12 6 0.000000278 0.000000124 0.000000329 13 6 0.000000034 0.000000204 0.000000112 14 6 -0.000000078 0.000000478 0.000000032 15 6 -0.000000299 0.000000626 -0.000000166 16 6 -0.000000079 0.000000212 -0.000000038 17 6 -0.000000189 0.000000017 -0.000000116 18 6 -0.000000160 -0.000000185 -0.000000225 19 6 -0.000000122 -0.000001595 -0.000000423 20 6 -0.000000215 -0.000000530 -0.000000249 21 6 -0.000000214 -0.000000635 -0.000000399 22 6 -0.000000428 -0.000000862 -0.000000423 23 6 -0.000000436 -0.000001058 -0.000000681 24 6 -0.000000391 -0.000000949 -0.000000770 25 6 -0.000000394 -0.000000626 -0.000000490 26 6 0.000000066 0.000000536 0.000000176 27 6 0.000000026 0.000000443 0.000000111 28 6 0.000000057 0.000000634 0.000000156 29 6 0.000000127 0.000000912 0.000000337 30 6 0.000000228 0.000000938 0.000000467 31 6 0.000000171 0.000000781 0.000000356 32 1 0.000000607 -0.000000694 0.000000470 33 1 0.000000695 0.000000176 0.000000718 34 1 -0.000000091 -0.000000079 -0.000000109 35 1 0.000000031 0.000000637 0.000000160 36 1 -0.000000125 -0.000000062 -0.000000149 37 1 -0.000000072 -0.000000587 -0.000000241 38 1 -0.000000199 -0.000001113 -0.000000420 39 1 -0.000000469 -0.000001050 -0.000000681 40 1 -0.000000378 -0.000000505 -0.000000464 41 1 -0.000000073 0.000000247 -0.000000022 42 1 0.000000171 0.000001052 0.000000379 43 1 0.000000325 0.000001151 0.000000559 44 1 0.000000392 0.000000322 0.000000455 45 1 0.000000277 -0.000000034 0.000000300 46 1 -0.000000400 0.000000442 -0.000000312 47 1 -0.000000396 0.000000731 -0.000000248 48 1 -0.000000287 0.000000790 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001595 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000082 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 5.64D-11 DEPred=-3.92D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.58502820D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11178 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26133 A6 1.79111 -0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12450 A11 2.15184 0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89861 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85609 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89689 A21 1.91592 0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88999 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 0.00000 0.00000 -0.00000 -0.00000 2.24488 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 0.00000 -0.00000 -0.00000 2.20662 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 -0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13535 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 -0.00000 0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 -0.00000 0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 -0.00000 0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 -0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11358 0.00000 0.00000 0.00001 0.00001 3.11359 D3 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25993 -0.00000 0.00000 0.00002 0.00002 1.25995 D6 -0.84858 0.00000 0.00000 0.00002 0.00002 -0.84856 D7 -2.94678 -0.00000 0.00000 0.00002 0.00002 -2.94676 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D11 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D12 -3.11484 -0.00000 0.00000 0.00000 0.00000 -3.11483 D13 0.03518 -0.00000 0.00000 0.00000 0.00000 0.03518 D14 -1.56592 -0.00000 0.00000 -0.00004 -0.00004 -1.56595 D15 2.57478 -0.00000 0.00000 -0.00004 -0.00004 2.57474 D16 0.53458 -0.00000 0.00000 -0.00004 -0.00004 0.53454 D17 1.54400 -0.00000 0.00000 -0.00004 -0.00004 1.54396 D18 -0.59848 -0.00000 0.00000 -0.00005 -0.00005 -0.59853 D19 -2.63869 -0.00000 0.00000 -0.00005 -0.00005 -2.63873 D20 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D25 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13458 D26 -0.00713 -0.00000 0.00000 0.00000 0.00000 -0.00713 D27 -3.12026 -0.00000 0.00000 -0.00001 -0.00001 -3.12026 D28 0.01279 -0.00000 0.00000 -0.00000 -0.00000 0.01279 D29 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D30 0.91992 -0.00000 0.00000 -0.00002 -0.00002 0.91989 D31 3.03582 -0.00000 0.00000 -0.00002 -0.00002 3.03580 D32 -1.12895 -0.00000 0.00000 -0.00002 -0.00002 -1.12897 D33 3.04688 -0.00000 0.00000 -0.00002 -0.00002 3.04686 D34 -1.12041 -0.00000 0.00000 -0.00002 -0.00002 -1.12043 D35 0.99801 -0.00000 0.00000 -0.00002 -0.00002 0.99799 D36 -1.14584 -0.00000 0.00000 -0.00002 -0.00002 -1.14586 D37 0.97006 -0.00000 0.00000 -0.00002 -0.00002 0.97005 D38 3.08848 -0.00000 0.00000 -0.00002 -0.00002 3.08847 D39 -1.05190 -0.00000 0.00000 -0.00000 -0.00000 -1.05190 D40 1.07795 -0.00000 0.00000 -0.00000 -0.00000 1.07795 D41 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D42 3.12062 -0.00000 0.00000 -0.00000 -0.00000 3.12062 D43 -1.03271 -0.00000 0.00000 -0.00000 -0.00000 -1.03272 D44 1.03260 -0.00000 0.00000 -0.00000 -0.00000 1.03259 D45 1.01067 0.00000 0.00000 -0.00000 -0.00000 1.01067 D46 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D47 -1.07735 -0.00000 0.00000 -0.00000 -0.00000 -1.07735 D48 -0.01145 -0.00000 0.00000 -0.00000 -0.00000 -0.01145 D49 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13674 D50 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 D51 -1.05884 0.00000 0.00000 -0.00000 -0.00000 -1.05884 D52 -2.10762 -0.00000 0.00000 -0.00000 -0.00000 -2.10763 D53 1.05027 -0.00000 0.00000 -0.00000 -0.00000 1.05027 D54 1.00238 -0.00000 0.00000 -0.00000 -0.00000 1.00237 D55 3.09682 -0.00000 0.00000 -0.00000 -0.00000 3.09682 D56 -1.09521 -0.00000 0.00000 -0.00000 -0.00000 -1.09521 D57 -1.14168 0.00000 0.00000 0.00000 0.00000 -1.14167 D58 0.95277 0.00000 0.00000 0.00000 0.00000 0.95277 D59 3.04392 0.00000 0.00000 0.00000 0.00000 3.04392 D60 3.07894 -0.00000 0.00000 -0.00000 -0.00000 3.07894 D61 -1.10980 -0.00000 0.00000 -0.00000 -0.00000 -1.10980 D62 0.98135 -0.00000 0.00000 -0.00000 -0.00000 0.98135 D63 2.38496 -0.00000 0.00000 -0.00003 -0.00003 2.38493 D64 -0.78761 -0.00000 0.00000 -0.00003 -0.00003 -0.78763 D65 -1.74571 -0.00000 0.00000 -0.00003 -0.00003 -1.74574 D66 1.36490 -0.00000 0.00000 -0.00003 -0.00003 1.36488 D67 0.32423 -0.00000 0.00000 -0.00003 -0.00003 0.32419 D68 -2.84835 -0.00000 0.00000 -0.00002 -0.00002 -2.84837 D69 -0.01243 0.00000 0.00000 0.00000 0.00000 -0.01243 D70 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D71 3.10653 -0.00000 0.00000 -0.00000 -0.00000 3.10652 D72 -0.02163 0.00000 0.00000 -0.00000 -0.00000 -0.02163 D73 2.84542 -0.00000 0.00000 -0.00005 -0.00005 2.84537 D74 -0.29824 -0.00000 0.00000 -0.00006 -0.00006 -0.29830 D75 -0.31027 -0.00000 0.00000 -0.00006 -0.00006 -0.31033 D76 2.82925 -0.00000 0.00000 -0.00006 -0.00006 2.82919 D77 3.12888 -0.00000 0.00000 -0.00000 -0.00000 3.12888 D78 -0.03060 -0.00000 0.00000 -0.00000 -0.00000 -0.03060 D79 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D80 3.11304 -0.00000 0.00000 -0.00000 -0.00000 3.11304 D81 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D82 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00203 D83 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D84 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D85 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D86 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D87 -3.11735 -0.00000 0.00000 0.00000 0.00000 -3.11735 D88 0.01518 0.00000 0.00000 0.00000 0.00000 0.01518 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D92 -3.13175 0.00000 0.00000 0.00000 0.00000 -3.13175 D93 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D94 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D95 -0.00392 0.00000 0.00000 -0.00000 -0.00000 -0.00392 D96 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13811 D100 0.00407 0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D102 0.01442 0.00000 0.00000 0.00000 0.00000 0.01443 D103 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-6.630840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977001 7.926789 6.671607 2 9 0 -1.995488 10.816271 2.821793 3 9 0 2.361806 9.384854 -0.060030 4 8 0 1.085298 8.420467 4.463568 5 7 0 1.126556 11.194126 5.091357 6 7 0 2.136181 10.915728 5.946977 7 7 0 2.712310 12.610422 4.572644 8 7 0 -0.491012 7.381820 6.489706 9 7 0 3.766942 4.254375 11.993137 10 6 0 3.059142 11.788225 5.596846 11 6 0 1.491637 12.203723 4.282775 12 6 0 -0.102543 10.427953 5.113339 13 6 0 -0.055463 9.191612 4.176692 14 6 0 -1.349966 8.337165 4.372012 15 6 0 -1.364780 7.114921 3.443284 16 6 0 -1.476351 7.878744 5.801884 17 6 0 -2.193019 7.230543 8.033393 18 6 0 -0.873606 7.014405 7.765433 19 6 0 2.984412 4.723127 11.280967 20 6 0 0.121745 6.432066 8.682920 21 6 0 -0.114270 6.373327 10.060596 22 6 0 0.817921 5.811740 10.914936 23 6 0 2.013775 5.303408 10.398924 24 6 0 2.264788 5.364236 9.025720 25 6 0 1.323476 5.924995 8.179340 26 6 0 0.066495 9.650692 2.727064 27 6 0 1.175801 9.299319 1.962198 28 6 0 1.278336 9.739988 0.654540 29 6 0 0.313169 10.529147 0.055911 30 6 0 -0.798747 10.887105 0.807597 31 6 0 -0.898479 10.445624 2.113500 32 1 0 4.014042 11.838699 6.100960 33 1 0 0.844508 12.606636 3.517187 34 1 0 0.922077 7.982261 5.321115 35 1 0 -2.207828 8.970830 4.138280 36 1 0 -2.743205 7.005239 8.934129 37 1 0 -1.027464 6.784469 10.475261 38 1 0 0.628490 5.772206 11.981180 39 1 0 3.192546 4.970405 8.627330 40 1 0 1.512881 5.967140 7.114044 41 1 0 1.952802 8.684046 2.394473 42 1 0 0.432525 10.852785 -0.970800 43 1 0 -1.588980 11.502846 0.395244 44 1 0 -0.928871 11.082255 4.836440 45 1 0 -0.243794 10.104493 6.143905 46 1 0 -0.480463 6.499504 3.616477 47 1 0 -2.253804 6.508262 3.627325 48 1 0 -1.373888 7.424015 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912591 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649885 4.233975 4.798171 0.000000 5 N 5.478309 3.878254 5.597865 2.844118 0.000000 6 N 5.966865 5.181442 6.203113 3.087262 1.352380 7 N 7.662267 5.333649 5.655865 4.496087 2.188509 8 N 2.551514 5.245235 7.419552 2.769255 4.370993 9 N 9.342701 12.664028 13.174788 9.013431 10.137373 10 C 7.245746 5.847640 6.185686 4.064749 2.084073 11 C 6.630793 4.027348 5.250064 3.809308 1.344015 12 C 4.116617 2.997534 5.824501 2.421398 1.448513 13 C 4.044721 2.870360 4.881634 1.406520 2.498769 14 C 2.846716 2.994302 5.875194 2.438407 3.848746 15 C 3.698711 3.805790 5.595824 2.957754 5.055969 16 C 1.735131 4.216576 7.166718 2.940509 4.274544 17 C 1.718677 6.329079 9.533677 4.990685 5.948542 18 C 2.540309 6.336591 8.793452 4.088598 5.349897 19 C 8.188290 11.553503 12.277522 7.984603 9.145312 20 C 3.985198 7.619497 9.496104 4.762888 6.048651 21 C 4.700396 8.699368 10.845612 6.079183 7.033711 22 C 6.072949 9.922679 11.644767 6.963986 7.935957 23 C 6.758910 10.192093 11.232499 6.768056 7.978596 24 C 6.291652 9.293188 9.936077 5.616491 7.124774 25 C 4.977403 7.977682 8.996442 4.482306 6.110495 26 C 5.272014 2.370511 3.620362 2.359419 3.015924 27 C 6.427141 3.618994 2.345917 2.652815 3.658464 28 C 7.589511 4.071031 1.345600 4.035727 4.671498 29 C 7.833577 3.614200 2.349418 4.946731 5.143881 30 C 6.920612 2.343969 3.605362 4.795836 4.706554 31 C 5.607239 1.357382 4.059425 3.682316 3.678132 32 H 8.031399 6.921903 6.834401 4.789876 3.126075 33 H 6.815811 3.428491 5.047629 4.298562 2.133717 34 H 4.126708 4.773930 5.744285 0.976757 3.226559 35 H 2.845944 2.276813 6.219226 3.354607 4.119408 36 H 2.454164 7.241803 10.612191 6.053612 6.876680 37 H 4.424180 8.704485 11.368443 6.578807 7.285005 38 H 6.770034 10.780641 12.690403 7.983511 8.781512 39 H 7.115362 9.736227 9.779965 5.803477 7.450243 40 H 4.918843 7.365198 7.991794 3.636848 5.617997 41 H 6.570409 4.507546 2.585150 2.259024 3.775760 42 H 8.865253 4.503370 2.589682 5.989544 6.111296 43 H 7.355781 2.554364 4.505760 5.762298 5.433500 44 H 4.185647 2.295042 6.138823 3.358724 2.074194 45 H 3.534301 3.822498 6.767263 2.725062 2.042797 46 H 4.195672 4.643415 5.469958 2.619020 5.176607 47 H 3.435532 4.390279 6.570786 3.937693 5.960499 48 H 4.593137 3.474827 4.882234 3.363350 5.265616 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436801 6.424537 0.000000 9 N 9.142705 11.224949 7.628816 0.000000 10 C 1.317460 1.358414 5.728630 9.908199 0.000000 11 C 2.200894 1.318890 5.661465 11.305699 2.087222 12 C 2.438188 3.602627 3.365148 10.020858 3.475683 13 C 3.302996 4.416515 2.969020 10.004193 4.296511 14 C 4.613319 5.899412 2.476916 10.046564 5.731515 15 C 5.742068 6.935319 3.180471 10.373875 6.785919 16 C 4.721727 6.437754 1.300356 8.885931 5.991392 17 C 6.056046 8.061150 2.302756 7.749727 7.368476 18 C 5.252230 7.373473 1.381612 6.857545 6.554284 19 C 8.217010 10.357850 6.488714 1.157267 9.068100 20 C 5.625528 7.859865 2.467325 5.383989 6.844019 21 C 6.528384 8.775450 3.729644 4.825814 7.701736 22 C 7.243558 9.488702 4.874538 3.504943 8.308041 23 C 7.164702 9.371550 5.086820 2.591443 8.136683 24 C 6.349351 8.516887 4.253992 3.506254 7.325013 25 C 5.527327 7.722179 2.875686 4.827685 6.637716 26 C 4.031346 4.377957 4.429003 11.343440 4.664829 27 C 4.406084 4.487616 5.191666 11.523247 4.790856 28 C 5.488911 5.064307 6.537638 12.839349 5.638522 29 C 6.178792 5.521635 7.207363 13.921158 6.310911 30 C 5.918432 5.428897 6.683418 13.782413 6.215483 31 C 4.911792 4.875607 5.357621 12.558062 5.440500 32 H 2.098082 2.150770 6.349047 9.607329 1.080977 33 H 3.229779 2.145388 6.157775 12.253270 3.146329 34 H 3.235890 5.018468 1.929495 8.155137 4.373608 35 H 5.091603 6.135394 3.316869 10.938080 6.148667 36 H 6.929892 8.955628 3.345055 7.701090 8.226886 37 H 6.897921 9.097721 4.065619 5.629534 8.095484 38 H 8.070970 10.295140 5.830989 3.486235 9.102763 39 H 6.606593 8.662619 4.894176 3.488736 7.462192 40 H 5.122409 7.213219 2.531147 5.640913 6.211106 41 H 4.199323 4.553867 4.943576 10.726016 4.595117 42 H 7.124748 6.246317 8.280076 14.923840 7.134994 43 H 6.711428 6.097416 7.438471 14.687999 6.981629 44 H 3.264287 3.957662 4.076546 10.949379 4.120785 45 H 2.522134 4.181757 2.755656 9.193660 3.747482 46 H 5.637472 6.960702 3.005667 9.656577 6.664926 47 H 6.639165 7.924158 3.473293 10.550649 7.744961 48 H 6.092335 6.951994 4.187278 11.338643 6.995607 11 12 13 14 15 11 C 0.000000 12 C 2.526778 0.000000 13 C 3.387859 1.551793 0.000000 14 C 4.799265 2.544999 1.563319 0.000000 15 C 5.895742 3.918993 2.562195 1.535135 0.000000 16 C 5.460960 2.976559 2.526616 1.506870 2.481707 17 C 7.237151 4.808351 4.825876 3.916767 4.665668 18 C 6.682238 4.390951 4.276523 3.673135 4.351130 19 C 10.351927 8.950641 8.926305 8.920861 9.277146 20 C 7.385791 5.362772 5.287020 4.937536 5.489065 21 C 8.363951 6.396521 6.524301 6.143581 6.775143 22 C 9.235633 7.470958 7.588825 7.340801 7.892278 23 C 9.235489 7.660103 7.623388 7.539370 7.942113 24 C 8.358940 6.822918 6.598897 6.600132 6.884930 25 C 7.391476 5.631210 5.347284 5.240382 5.574305 26 C 3.311984 2.515356 1.525467 2.537236 2.998608 27 C 3.731004 3.582969 2.536060 3.621111 3.663299 28 C 4.390851 4.718157 3.805955 4.763977 4.653400 29 C 4.696740 5.075493 4.348072 5.118548 5.093795 30 C 4.365341 4.385764 3.844212 4.417136 4.636443 31 C 3.675503 3.103684 2.557339 3.122549 3.616537 32 H 3.130745 4.462272 5.222140 6.634951 7.636037 33 H 1.080389 2.862039 3.592671 4.875943 5.919912 34 H 4.384438 2.659779 1.930756 2.487756 3.083544 35 H 4.915131 2.739739 2.164000 1.091829 2.153636 36 H 8.160467 5.769446 5.885354 4.952581 5.662285 37 H 8.605874 6.548333 6.812568 6.305911 7.047814 38 H 10.068509 8.329324 8.548108 8.269990 8.869706 39 H 8.607505 7.279463 6.940917 7.076526 7.227898 40 H 6.849197 5.148909 4.635186 4.618620 4.803417 41 H 4.020756 3.828561 2.732591 3.865134 3.816871 42 H 5.526916 6.122378 5.430866 6.168570 6.056902 43 H 5.009423 5.062144 4.689651 5.088550 5.347401 44 H 2.724536 1.089772 2.184637 2.815764 4.227368 45 H 3.298833 1.089333 2.176866 2.736177 4.181807 46 H 6.072170 4.220916 2.782429 2.168840 1.091215 47 H 6.848081 4.711702 3.512104 2.171720 1.091911 48 H 5.883351 4.244956 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738002 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717857 3.027469 2.501069 3.716759 1.398980 22 C 5.973231 4.402505 3.771874 2.452089 2.418959 23 C 6.320294 5.196797 4.266117 1.434176 2.792547 24 C 5.541840 4.933544 3.763097 2.452554 2.418761 25 C 4.160344 3.753864 2.487027 3.717968 1.398167 26 C 3.869714 6.254571 5.763589 10.293900 6.770142 27 C 4.878025 7.244874 6.564941 10.538125 7.382431 28 C 6.127616 8.532004 7.913562 11.874365 8.759847 29 C 6.575958 8.988993 8.555616 12.916938 9.552381 30 C 5.869606 8.217455 7.963346 12.727859 9.094800 31 C 4.530671 6.859863 6.611976 11.483304 7.765744 32 H 6.776068 7.968501 7.066356 8.861375 7.144800 33 H 5.741009 7.650168 7.229977 11.269658 8.082852 34 H 2.448327 4.198256 3.183695 7.098944 3.787527 35 H 2.120210 4.266232 4.331742 9.798996 5.703156 36 H 3.489827 1.079255 2.204843 6.597066 2.932502 37 H 4.820725 2.742301 2.723914 4.581861 2.158091 38 H 6.859414 5.066821 4.644553 2.672309 3.401577 39 H 6.183864 5.870715 4.631889 2.673248 3.401376 40 H 3.783054 4.021826 2.686335 4.590885 2.147740 41 H 4.900821 7.148281 6.294719 9.783807 6.925947 42 H 7.639239 10.054333 9.631246 13.935229 10.622318 43 H 6.509881 8.772614 8.658957 13.615413 9.865341 44 H 3.390324 5.162777 5.012929 9.863276 6.125639 45 H 2.567125 3.953382 3.546076 8.109859 4.479613 46 H 2.769494 4.793372 4.199228 8.596818 5.102552 47 H 2.685398 4.465291 4.391476 9.444779 5.586419 48 H 3.436861 5.699107 5.407449 10.257600 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421327 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034580 9.074328 9.030405 7.929644 6.722211 27 C 8.706880 9.614719 9.372719 8.158684 7.075361 28 C 10.087003 10.996310 10.732061 9.497207 8.436754 29 C 10.841921 11.850195 11.712315 10.532928 9.391966 30 C 10.317978 11.425027 11.449083 10.364596 9.136134 31 C 8.964090 10.093770 10.177026 9.143607 7.884642 32 H 7.911508 8.349479 8.073636 7.316610 6.821342 33 H 9.087882 10.044801 10.102606 9.209424 8.161459 34 H 5.111297 6.001070 5.843988 4.730858 3.544420 35 H 6.797341 8.065859 8.394498 7.543135 6.170688 36 H 2.929085 4.246133 5.260295 5.270794 4.274871 37 H 1.083932 2.131892 3.383564 3.867449 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867489 3.402915 2.153819 1.083767 2.146010 40 H 3.390395 3.867028 3.388492 2.140879 1.082824 41 H 8.269319 9.062913 8.689285 7.422392 6.439961 42 H 11.918734 12.916322 12.750159 11.550401 10.430818 43 H 11.041094 12.200237 12.307985 11.270278 10.009344 44 H 7.080210 8.232723 8.543739 7.774655 6.545638 45 H 5.410992 6.505206 6.800898 6.088339 4.905866 46 H 6.455748 7.444885 7.324852 6.171316 4.940038 47 H 6.781061 7.939138 8.094348 7.132260 5.818761 48 H 7.837389 8.942173 8.944695 7.837443 6.554452 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635040 5.624360 6.446097 7.207912 7.217213 33 H 3.157088 3.669618 4.074386 4.071696 3.605405 34 H 3.200747 3.616815 4.999345 5.880457 5.636594 35 H 2.761573 4.036357 4.988124 5.044751 4.092806 36 H 7.308932 8.320411 9.602252 10.029063 9.213594 37 H 8.333458 9.146097 10.511820 11.152702 10.504649 38 H 10.049734 10.635793 12.019083 12.842895 12.371263 39 H 8.154166 8.199436 9.485700 10.614125 10.587067 40 H 5.908144 6.144799 7.484289 8.489313 8.325920 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736712 3.983688 4.915458 4.970115 4.035664 45 H 3.460783 4.488901 5.708141 6.128149 5.421867 46 H 3.319669 3.649495 4.729396 5.435578 5.219402 47 H 4.008631 4.724917 5.635381 5.959183 5.407617 48 H 2.672429 3.194767 3.928539 4.238829 3.853476 31 32 33 34 35 31 C 0.000000 32 H 6.478685 0.000000 33 H 3.110999 4.160716 0.000000 34 H 4.435243 5.004051 4.964376 0.000000 35 H 2.826507 7.126602 4.787650 3.488936 0.000000 36 H 7.858769 8.777788 8.578497 5.238581 5.210600 37 H 9.129060 8.372367 9.263731 5.639205 6.806671 38 H 11.024680 9.101719 10.880960 7.023318 8.932356 39 H 9.441636 7.364161 9.483611 5.015712 8.082018 40 H 7.132805 6.461993 7.580700 2.761223 5.632140 41 H 3.363317 5.285697 4.227944 3.181215 4.520392 42 H 3.383823 7.988059 4.836088 6.933092 6.051108 43 H 2.132349 8.003864 4.109348 6.554703 4.561183 44 H 2.796538 5.157869 2.684966 3.642922 2.565399 45 H 4.097456 4.597660 3.787450 2.557363 3.027401 46 H 4.243293 7.408120 6.249998 2.659225 3.059987 47 H 4.430732 8.591759 6.841187 3.889449 2.515438 48 H 3.071869 7.889245 5.747709 3.759632 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.708844 2.456553 0.000000 39 H 6.282341 4.951178 4.297159 0.000000 40 H 4.743904 4.291756 4.950673 2.470787 0.000000 41 H 8.224231 8.819836 10.106313 7.360476 5.463465 42 H 11.090378 12.234993 13.914182 11.590695 9.507964 43 H 9.719736 11.143837 13.114546 11.545692 9.241636 44 H 6.058459 7.090626 9.037107 8.289248 6.108521 45 H 4.861870 5.513378 7.321432 6.658430 4.598343 46 H 5.801137 6.886460 8.469179 6.398264 4.060764 47 H 5.352445 6.962358 8.867710 7.551674 5.161196 48 H 6.692335 8.111159 9.929689 8.105078 5.719135 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474220 5.969094 4.509641 0.000000 45 H 4.571754 7.185845 6.067291 1.770541 0.000000 46 H 3.490888 6.389657 6.052981 4.763505 4.409064 47 H 4.893822 6.872699 5.986168 4.913126 4.827648 48 H 3.557323 5.134216 4.548545 4.419581 4.743735 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301517 0.0724437 0.0654636 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4756582824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000014 0.000021 -0.000027 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2835 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 1505. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000140 0.000000342 0.000000038 2 9 0.000000245 0.000000856 0.000000490 3 9 0.000000001 0.000000553 0.000000044 4 8 -0.000000081 0.000000041 -0.000000060 5 7 0.000000314 -0.000000555 0.000000570 6 7 0.000000360 -0.000000242 0.000000274 7 7 0.000001021 -0.000000175 0.000000783 8 7 -0.000000267 0.000000032 -0.000000340 9 7 -0.000000316 -0.000001758 -0.000000652 10 6 0.000000560 -0.000000438 0.000000157 11 6 0.000000375 0.000000088 0.000000753 12 6 0.000000403 0.000000290 0.000000294 13 6 0.000000013 0.000000145 0.000000181 14 6 -0.000000012 0.000000564 -0.000000004 15 6 -0.000000396 0.000000570 -0.000000209 16 6 0.000000082 0.000000215 -0.000000055 17 6 0.000000020 0.000000016 -0.000000185 18 6 -0.000000287 -0.000000276 0.000000118 19 6 -0.000000920 -0.000001118 -0.000001164 20 6 -0.000000234 -0.000000436 -0.000000562 21 6 -0.000000158 -0.000000805 -0.000000218 22 6 -0.000000141 -0.000001078 -0.000000494 23 6 -0.000000197 -0.000001188 -0.000000496 24 6 -0.000000413 -0.000000900 -0.000000339 25 6 -0.000000259 -0.000000559 -0.000000423 26 6 0.000000123 0.000000515 0.000000144 27 6 -0.000000047 0.000000444 0.000000160 28 6 -0.000000010 0.000000692 0.000000141 29 6 0.000000170 0.000000878 0.000000334 30 6 0.000000206 0.000000984 0.000000466 31 6 0.000000329 0.000000699 0.000000273 32 1 0.000000526 -0.000000754 0.000000391 33 1 0.000000531 0.000000307 0.000000589 34 1 -0.000000090 -0.000000074 -0.000000140 35 1 0.000000074 0.000000631 0.000000195 36 1 -0.000000184 -0.000000037 -0.000000147 37 1 -0.000000151 -0.000000634 -0.000000221 38 1 -0.000000262 -0.000001128 -0.000000531 39 1 -0.000000518 -0.000000961 -0.000000702 40 1 -0.000000344 -0.000000479 -0.000000451 41 1 -0.000000087 0.000000235 -0.000000033 42 1 0.000000178 0.000001052 0.000000375 43 1 0.000000317 0.000001166 0.000000567 44 1 0.000000427 0.000000268 0.000000511 45 1 0.000000257 0.000000030 0.000000241 46 1 -0.000000367 0.000000443 -0.000000293 47 1 -0.000000362 0.000000753 -0.000000250 48 1 -0.000000288 0.000000787 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001758 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000085 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= 2.23D-11 DEPred=-6.63D-11 R=-3.36D-01 Trust test=-3.36D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.33064683D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51641 0.48359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 -0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 -0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 -0.00000 0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 -0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 -0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26133 -0.00000 -0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 0.00000 -0.00000 0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 -0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12450 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89861 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A17 1.85609 0.00000 0.00000 0.00000 0.00000 1.85609 A18 1.92622 0.00000 -0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 0.00000 -0.00000 1.91600 A20 1.89689 -0.00000 -0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 -0.00000 0.00000 -0.00000 1.92458 A23 1.86918 -0.00000 -0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 -0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 0.00000 1.91372 A26 1.92774 -0.00000 -0.00000 0.00000 0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 -0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 0.00000 -0.00000 0.00000 -0.00000 1.90821 A31 1.90179 0.00000 -0.00000 0.00000 -0.00000 1.90179 A32 1.88999 -0.00000 -0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 -0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 -0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 -0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 -0.00000 0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 -0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10984 A44 2.24488 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 -0.00000 0.00000 2.08625 A47 2.20662 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 -0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 0.00000 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0.00000 0.00008 D116 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 -0.00000 0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.246471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977005 7.926780 6.671603 2 9 0 -1.995478 10.816282 2.821805 3 9 0 2.361797 9.384846 -0.060037 4 8 0 1.085298 8.420451 4.463560 5 7 0 1.126569 11.194119 5.091350 6 7 0 2.136214 10.915707 5.946941 7 7 0 2.712305 12.610433 4.572630 8 7 0 -0.491013 7.381820 6.489708 9 7 0 3.766938 4.254393 11.993153 10 6 0 3.059165 11.788214 5.596805 11 6 0 1.491626 12.203736 4.282782 12 6 0 -0.102529 10.427943 5.113343 13 6 0 -0.055459 9.191605 4.176692 14 6 0 -1.349966 8.337166 4.372014 15 6 0 -1.364790 7.114924 3.443282 16 6 0 -1.476351 7.878743 5.801885 17 6 0 -2.193024 7.230533 8.033390 18 6 0 -0.873610 7.014401 7.765434 19 6 0 2.984409 4.723141 11.280980 20 6 0 0.121741 6.432065 8.682923 21 6 0 -0.114292 6.373295 10.060595 22 6 0 0.817899 5.811712 10.914938 23 6 0 2.013772 5.303416 10.398934 24 6 0 2.264803 5.364276 9.025735 25 6 0 1.323491 5.925030 8.179351 26 6 0 0.066497 9.650690 2.727065 27 6 0 1.175798 9.299313 1.962194 28 6 0 1.278332 9.739986 0.654538 29 6 0 0.313168 10.529152 0.055914 30 6 0 -0.798744 10.887114 0.807605 31 6 0 -0.898474 10.445630 2.113507 32 1 0 4.014076 11.838681 6.100898 33 1 0 0.844477 12.606664 3.517218 34 1 0 0.922079 7.982249 5.321110 35 1 0 -2.207825 8.970837 4.138285 36 1 0 -2.743212 7.005228 8.934124 37 1 0 -1.027501 6.784408 10.475255 38 1 0 0.628453 5.772154 11.981178 39 1 0 3.192575 4.970472 8.627351 40 1 0 1.512911 5.967197 7.114059 41 1 0 1.952797 8.684034 2.394465 42 1 0 0.432522 10.852792 -0.970796 43 1 0 -1.588974 11.502861 0.395257 44 1 0 -0.928860 11.082245 4.836455 45 1 0 -0.243769 10.104479 6.143910 46 1 0 -0.480476 6.499502 3.616472 47 1 0 -2.253817 6.508270 3.627325 48 1 0 -1.373899 7.424021 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912593 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649889 4.233975 4.798171 0.000000 5 N 5.478323 3.878243 5.597861 2.844127 0.000000 6 N 5.966894 5.181431 6.203080 3.087255 1.352380 7 N 7.662280 5.333627 5.655871 4.496108 2.188510 8 N 2.551514 5.245232 7.419556 2.769257 4.370995 9 N 9.342702 12.664022 13.174800 9.013434 10.137368 10 C 7.245772 5.847622 6.185658 4.064754 2.084073 11 C 6.630798 4.027328 5.250087 3.809334 1.344015 12 C 4.116626 2.997534 5.824502 2.421399 1.448513 13 C 4.044724 2.870360 4.881634 1.406520 2.498770 14 C 2.846715 2.994303 5.875193 2.438406 3.848746 15 C 3.698703 3.805793 5.595824 2.957752 5.055970 16 C 1.735131 4.216575 7.166719 2.940511 4.274549 17 C 1.718676 6.329079 9.533679 4.990690 5.948555 18 C 2.540309 6.336589 8.793456 4.088602 5.349905 19 C 8.188291 11.553497 12.277533 7.984606 9.145307 20 C 3.985199 7.619494 9.496111 4.762892 6.048655 21 C 4.700394 8.699372 10.845628 6.079199 7.033738 22 C 6.072948 9.922682 11.644784 6.964000 7.935979 23 C 6.758911 10.192088 11.232510 6.768060 7.978594 24 C 6.291654 9.293176 9.936078 5.616483 7.124748 25 C 4.977406 7.977669 8.996441 4.482295 6.110469 26 C 5.272016 2.370511 3.620362 2.359419 3.015919 27 C 6.427142 3.618994 2.345918 2.652814 3.658461 28 C 7.589511 4.071031 1.345600 4.035726 4.671493 29 C 7.833576 3.614200 2.349418 4.946731 5.143872 30 C 6.920612 2.343969 3.605362 4.795836 4.706543 31 C 5.607240 1.357382 4.059424 3.682316 3.678123 32 H 8.031431 6.921884 6.834358 4.789876 3.126075 33 H 6.815804 3.428470 5.047685 4.298597 2.133718 34 H 4.126713 4.773930 5.744286 0.976757 3.226564 35 H 2.845944 2.276813 6.219225 3.354607 4.119405 36 H 2.454163 7.241802 10.612194 6.053618 6.876695 37 H 4.424177 8.704498 11.368466 6.578832 7.285053 38 H 6.770032 10.780648 12.690426 7.983531 8.781546 39 H 7.115365 9.736208 9.779959 5.803458 7.450199 40 H 4.918849 7.365179 7.991783 3.636819 5.617946 41 H 6.570410 4.507546 2.585150 2.259023 3.775761 42 H 8.865252 4.503370 2.589682 5.989543 6.111287 43 H 7.355781 2.554363 4.505760 5.762298 5.433488 44 H 4.185645 2.295043 6.138830 3.358725 2.074193 45 H 3.534319 3.822503 6.767261 2.725059 2.042798 46 H 4.195665 4.643417 5.469959 2.619018 5.176610 47 H 3.435520 4.390282 6.570786 3.937692 5.960500 48 H 4.593130 3.474831 4.882234 3.363348 5.265615 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436809 6.424548 0.000000 9 N 9.142705 11.224963 7.628817 0.000000 10 C 1.317460 1.358414 5.728642 9.908212 0.000000 11 C 2.200894 1.318890 5.661471 11.305703 2.087221 12 C 2.438189 3.602627 3.365140 10.020842 3.475684 13 C 3.302989 4.416522 2.969019 10.004191 4.296508 14 C 4.613320 5.899415 2.476917 10.046567 5.731516 15 C 5.742063 6.935326 3.180477 10.373888 6.785918 16 C 4.721739 6.437763 1.300355 8.885932 5.991404 17 C 6.056078 8.061168 2.302756 7.749728 7.368507 18 C 5.252252 7.373490 1.381613 6.857546 6.554309 19 C 8.217012 10.357865 6.488714 1.157267 9.068114 20 C 5.625544 7.859882 2.467325 5.383989 6.844042 21 C 6.528433 8.775494 3.729648 4.825813 7.701792 22 C 7.243598 9.488743 4.874541 3.504943 8.308091 23 C 7.164708 9.371566 5.086822 2.591443 8.136700 24 C 6.349323 8.516877 4.253991 3.506254 7.324995 25 C 5.527300 7.722167 2.875683 4.827685 6.637699 26 C 4.031326 4.377955 4.429003 11.343441 4.664813 27 C 4.406057 4.487621 5.191669 11.523253 4.790835 28 C 5.488881 5.064306 6.537641 12.839357 5.638494 29 C 6.178763 5.521622 7.207365 13.921163 6.310881 30 C 5.918409 5.428877 6.683418 13.782413 6.215455 31 C 4.911773 4.875591 5.357620 12.558061 5.440479 32 H 2.098082 2.150770 6.349063 9.607349 1.080977 33 H 3.229779 2.145388 6.157777 12.253272 3.146329 34 H 3.235887 5.018487 1.929498 8.155139 4.373616 35 H 5.091604 6.135389 3.316868 10.938080 6.148665 36 H 6.929929 8.955647 3.345055 7.701091 8.226922 37 H 6.897997 9.097785 4.065625 5.629533 8.095566 38 H 8.071029 10.295197 5.830992 3.486234 9.102832 39 H 6.606536 8.662587 4.894173 3.488737 7.462146 40 H 5.122345 7.213181 2.531142 5.640913 6.211055 41 H 4.199297 4.553884 4.943580 10.726026 4.595103 42 H 7.124718 6.246302 8.280078 14.923846 7.134960 43 H 6.711406 6.097390 7.438470 14.687998 6.981599 44 H 3.264290 3.957657 4.076531 10.949357 4.120785 45 H 2.522143 4.181758 2.755645 9.193635 3.747487 46 H 5.637466 6.960716 3.005675 9.656595 6.664927 47 H 6.639163 7.924163 3.473299 10.550665 7.744962 48 H 6.092324 6.951997 4.187284 11.338657 6.995599 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387869 1.551793 0.000000 14 C 4.799268 2.544999 1.563319 0.000000 15 C 5.895751 3.918993 2.562195 1.535135 0.000000 16 C 5.460964 2.976559 2.526617 1.506870 2.481707 17 C 7.237158 4.808355 4.825879 3.916767 4.665665 18 C 6.682246 4.390948 4.276524 3.673136 4.351133 19 C 10.351931 8.950626 8.926303 8.920863 9.277158 20 C 7.385798 5.362764 5.287020 4.937537 5.489072 21 C 8.363979 6.396531 6.524312 6.143585 6.775145 22 C 9.235658 7.470962 7.588833 7.340805 7.892283 23 C 9.235495 7.660090 7.623387 7.539373 7.942124 24 C 8.358925 6.822888 6.598885 6.600133 6.884947 25 C 7.391460 5.631178 5.347270 5.240381 5.574321 26 C 3.311992 2.515356 1.525467 2.537236 2.998609 27 C 3.731025 3.582969 2.536060 3.621110 3.663300 28 C 4.390867 4.718157 3.805955 4.763977 4.653401 29 C 4.696744 5.075494 4.348072 5.118548 5.093796 30 C 4.365334 4.385765 3.844213 4.417136 4.636445 31 C 3.675496 3.103685 2.557340 3.122550 3.616539 32 H 3.130745 4.462273 5.222135 6.634952 7.636033 33 H 1.080389 2.862038 3.592689 4.875948 5.919927 34 H 4.384457 2.659776 1.930755 2.487758 3.083547 35 H 4.915125 2.739739 2.163999 1.091829 2.153637 36 H 8.160474 5.769450 5.885357 4.952580 5.662281 37 H 8.605919 6.548360 6.812589 6.305918 7.047812 38 H 10.068546 8.329338 8.548122 8.269995 8.869708 39 H 8.607474 7.279420 6.940897 7.076525 7.227919 40 H 6.849160 5.148860 4.635160 4.618617 4.803440 41 H 4.020786 3.828561 2.732591 3.865133 3.816871 42 H 5.526919 6.122379 5.430866 6.168570 6.056903 43 H 5.009409 5.062145 4.689651 5.088550 5.347402 44 H 2.724528 1.089772 2.184637 2.815759 4.227364 45 H 3.298829 1.089333 2.176866 2.736181 4.181809 46 H 6.072186 4.220915 2.782428 2.168840 1.091215 47 H 6.848087 4.711702 3.512104 2.171720 1.091911 48 H 5.883360 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027465 2.501069 3.716758 1.398980 22 C 5.973233 4.402503 3.771874 2.452089 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792547 24 C 5.541839 4.933547 3.763098 2.452553 2.418762 25 C 4.160343 3.753867 2.487028 3.717968 1.398167 26 C 3.869714 6.254572 5.763591 10.293901 6.770143 27 C 4.878026 7.244877 6.564944 10.538131 7.382435 28 C 6.127616 8.532006 7.913565 11.874372 8.759852 29 C 6.575958 8.988994 8.555619 12.916942 9.552384 30 C 5.869606 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859863 6.611976 11.483302 7.765743 32 H 6.776083 7.968540 7.066387 8.861398 7.144831 33 H 5.741009 7.650164 7.229977 11.269660 8.082854 34 H 2.448330 4.198262 3.183700 7.098946 3.787532 35 H 2.120210 4.266231 4.331742 9.798995 5.703155 36 H 3.489827 1.079255 2.204843 6.597067 2.932504 37 H 4.820729 2.742294 2.723915 4.581860 2.158092 38 H 6.859416 5.066817 4.644553 2.672308 3.401577 39 H 6.183863 5.870719 4.631890 2.673248 3.401376 40 H 3.783053 4.021833 2.686337 4.590884 2.147741 41 H 4.900822 7.148285 6.294725 9.783816 6.925954 42 H 7.639239 10.054334 9.631249 13.935235 10.622321 43 H 6.509881 8.772613 8.658957 13.615411 9.865340 44 H 3.390314 5.162769 5.012916 9.863254 6.125623 45 H 2.567127 3.953390 3.546072 8.109835 4.479599 46 H 2.769495 4.793370 4.199233 8.596835 5.102562 47 H 2.685397 4.465285 4.391479 9.444794 5.586426 48 H 3.436861 5.699105 5.407452 10.257614 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034591 9.074338 9.030406 7.929636 6.722202 27 C 8.706895 9.614733 9.372725 8.158680 7.075355 28 C 10.087017 10.996324 10.732068 9.497205 8.436750 29 C 10.841933 11.850206 11.712320 10.532925 9.391961 30 C 10.317987 11.425035 11.449084 10.364590 9.136126 31 C 8.964098 10.093776 10.177025 9.143597 7.884632 32 H 7.911577 8.349543 8.073661 7.316594 6.821326 33 H 9.087899 10.044816 10.102608 9.209412 8.161445 34 H 5.111312 6.001083 5.843991 4.730849 3.544408 35 H 6.797343 8.065861 8.394497 7.543133 6.170685 36 H 2.929078 4.246130 5.260297 5.270800 4.274878 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269336 9.062929 8.689294 7.422391 6.439957 42 H 11.918745 12.916334 12.750165 11.550398 10.430814 43 H 11.041100 12.200242 12.307983 11.270270 10.009335 44 H 7.080210 8.232718 8.543718 7.774621 6.545603 45 H 5.411000 6.505205 6.800877 6.088298 4.905826 46 H 6.455752 7.444893 7.324868 6.171338 4.940059 47 H 6.781058 7.939140 8.094361 7.132284 5.818784 48 H 7.837392 8.942179 8.944706 7.837459 6.554467 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635018 5.624330 6.446058 7.207872 7.217178 33 H 3.157115 3.669665 4.074434 4.071728 3.605416 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761572 4.036356 4.988123 5.044750 4.092805 36 H 7.308934 8.320414 9.602253 10.029063 9.213594 37 H 8.333478 9.146119 10.511841 11.152720 10.504665 38 H 10.049748 10.635812 12.019102 12.842911 12.371275 39 H 8.154150 8.199425 9.485691 10.614115 10.587053 40 H 5.908125 6.144783 7.484275 8.489300 8.325904 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736716 3.983694 4.915465 4.970123 4.035671 45 H 3.460783 4.488899 5.708140 6.128150 5.421869 46 H 3.319670 3.649496 4.729397 5.435579 5.219403 47 H 4.008632 4.724917 5.635382 5.959184 5.407618 48 H 2.672431 3.194768 3.928540 4.238830 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478660 0.000000 33 H 3.111005 4.160716 0.000000 34 H 4.435243 5.004056 4.964399 0.000000 35 H 2.826506 7.126600 4.787641 3.488937 0.000000 36 H 7.858769 8.777834 8.578489 5.238587 5.210598 37 H 9.129076 8.372465 9.263760 5.639228 6.806676 38 H 11.024691 9.101806 10.880984 7.023335 8.932359 39 H 9.441620 7.364110 9.483588 5.015693 8.082014 40 H 7.132787 6.461938 7.580672 2.761192 5.632136 41 H 3.363317 5.285671 4.227998 3.181216 4.520391 42 H 3.383823 7.988014 4.836119 6.933093 6.051107 43 H 2.132349 8.003830 4.109344 6.554703 4.561182 44 H 2.796543 5.157870 2.684952 3.642917 2.565393 45 H 4.097459 4.597668 3.787442 2.557354 3.027407 46 H 4.243295 7.408117 6.250022 2.659228 3.059987 47 H 4.430734 8.591759 6.841196 3.889452 2.515438 48 H 3.071871 7.889233 5.747727 3.759634 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316789 0.000000 38 H 4.708836 2.456552 0.000000 39 H 6.282349 4.951178 4.297159 0.000000 40 H 4.743915 4.291756 4.950673 2.470786 0.000000 41 H 8.224235 8.819860 10.106335 7.360466 5.463448 42 H 11.090378 12.235012 13.914198 11.590686 9.507952 43 H 9.719734 11.143851 13.114556 11.545678 9.241621 44 H 6.058452 7.090642 9.037110 8.289203 6.108473 45 H 4.861879 5.513407 7.321442 6.658376 4.598284 46 H 5.801134 6.886459 8.469184 6.398292 4.060794 47 H 5.352438 6.962345 8.867706 7.551706 5.161232 48 H 6.692331 8.111158 9.929693 8.105098 5.719155 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474224 5.969102 4.509647 0.000000 45 H 4.571751 7.185847 6.067295 1.770541 0.000000 46 H 3.490888 6.389658 6.052983 4.763502 4.409063 47 H 4.893822 6.872700 5.986169 4.913121 4.827651 48 H 3.557322 5.134218 4.548548 4.419580 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754284050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000007 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2926 2789. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2409 2231. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000188 0.000000393 0.000000010 2 9 0.000000225 0.000000844 0.000000498 3 9 -0.000000070 0.000000586 0.000000090 4 8 -0.000000070 0.000000056 -0.000000064 5 7 0.000000301 -0.000000478 0.000000826 6 7 0.000000318 -0.000000239 0.000000083 7 7 0.000001110 -0.000000311 0.000000850 8 7 -0.000000171 -0.000000134 0.000000066 9 7 -0.000000424 -0.000001701 -0.000000765 10 6 0.000000458 -0.000000305 0.000000288 11 6 0.000000520 -0.000000030 0.000000527 12 6 0.000000397 0.000000261 0.000000342 13 6 0.000000133 0.000000341 0.000000149 14 6 -0.000000054 0.000000454 -0.000000057 15 6 -0.000000300 0.000000579 -0.000000211 16 6 -0.000000059 0.000000237 -0.000000008 17 6 0.000000089 -0.000000046 -0.000000136 18 6 -0.000000149 -0.000000157 -0.000000273 19 6 -0.000000546 -0.000001331 -0.000000824 20 6 -0.000000286 -0.000000461 -0.000000470 21 6 -0.000000183 -0.000000692 -0.000000403 22 6 -0.000000224 -0.000001003 -0.000000418 23 6 -0.000000348 -0.000001118 -0.000000547 24 6 -0.000000419 -0.000000913 -0.000000609 25 6 -0.000000403 -0.000000584 -0.000000418 26 6 0.000000151 0.000000429 0.000000222 27 6 -0.000000010 0.000000457 0.000000084 28 6 0.000000033 0.000000652 0.000000156 29 6 0.000000188 0.000000869 0.000000347 30 6 0.000000240 0.000000988 0.000000349 31 6 0.000000236 0.000000734 0.000000374 32 1 0.000000516 -0.000000723 0.000000408 33 1 0.000000486 0.000000310 0.000000492 34 1 -0.000000111 -0.000000084 -0.000000104 35 1 0.000000003 0.000000656 0.000000157 36 1 -0.000000158 -0.000000056 -0.000000156 37 1 -0.000000123 -0.000000583 -0.000000225 38 1 -0.000000230 -0.000001108 -0.000000482 39 1 -0.000000494 -0.000001022 -0.000000690 40 1 -0.000000371 -0.000000498 -0.000000438 41 1 -0.000000080 0.000000246 -0.000000028 42 1 0.000000163 0.000001052 0.000000389 43 1 0.000000307 0.000001164 0.000000559 44 1 0.000000406 0.000000301 0.000000482 45 1 0.000000282 -0.000000020 0.000000238 46 1 -0.000000401 0.000000447 -0.000000302 47 1 -0.000000405 0.000000739 -0.000000239 48 1 -0.000000289 0.000000801 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001701 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000053 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= -3.87D-11 DEPred=-4.25D-11 R= 9.10D-01 Trust test= 9.10D-01 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.61678275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979429D-03 Skip linear search -- no minimum in search direction. 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 3.27892 0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 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D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.047921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977001 7.926788 6.671606 2 9 0 -1.995485 10.816274 2.821798 3 9 0 2.361804 9.384857 -0.060033 4 8 0 1.085299 8.420461 4.463564 5 7 0 1.126560 11.194123 5.091355 6 7 0 2.136194 10.915718 5.946960 7 7 0 2.712306 12.610428 4.572639 8 7 0 -0.491012 7.381818 6.489706 9 7 0 3.766938 4.254381 11.993145 10 6 0 3.059151 11.788220 5.596827 11 6 0 1.491629 12.203730 4.282780 12 6 0 -0.102538 10.427948 5.113341 13 6 0 -0.055461 9.191609 4.176692 14 6 0 -1.349964 8.337164 4.372012 15 6 0 -1.364781 7.114920 3.443282 16 6 0 -1.476350 7.878742 5.801883 17 6 0 -2.193020 7.230542 8.033393 18 6 0 -0.873607 7.014404 7.765433 19 6 0 2.984409 4.723131 11.280973 20 6 0 0.121744 6.432066 8.682921 21 6 0 -0.114276 6.373320 10.060596 22 6 0 0.817914 5.811734 10.914938 23 6 0 2.013773 5.303410 10.398929 24 6 0 2.264791 5.364245 9.025726 25 6 0 1.323479 5.925003 8.179344 26 6 0 0.066496 9.650691 2.727065 27 6 0 1.175800 9.299319 1.962196 28 6 0 1.278335 9.739991 0.654540 29 6 0 0.313168 10.529152 0.055913 30 6 0 -0.798747 10.887109 0.807601 31 6 0 -0.898478 10.445626 2.113503 32 1 0 4.014056 11.838690 6.100931 33 1 0 0.844490 12.606650 3.517203 34 1 0 0.922079 7.982255 5.321112 35 1 0 -2.207826 8.970830 4.138280 36 1 0 -2.743206 7.005239 8.934128 37 1 0 -1.027475 6.784455 10.475259 38 1 0 0.628479 5.772195 11.981181 39 1 0 3.192552 4.970420 8.627338 40 1 0 1.512889 5.967152 7.114049 41 1 0 1.952801 8.684045 2.394469 42 1 0 0.432523 10.852792 -0.970798 43 1 0 -1.588979 11.502852 0.395250 44 1 0 -0.928869 11.082249 4.836447 45 1 0 -0.243785 10.104485 6.143907 46 1 0 -0.480464 6.499502 3.616475 47 1 0 -2.253806 6.508262 3.627324 48 1 0 -1.373889 7.424015 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912588 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649886 4.233975 4.798172 0.000000 5 N 5.478310 3.878250 5.597863 2.844121 0.000000 6 N 5.966874 5.181438 6.203096 3.087257 1.352380 7 N 7.662268 5.333641 5.655864 4.496095 2.188510 8 N 2.551514 5.245234 7.419555 2.769257 4.370994 9 N 9.342701 12.664026 13.174797 9.013434 10.137373 10 C 7.245753 5.847633 6.185669 4.064749 2.084073 11 C 6.630791 4.027340 5.250073 3.809320 1.344015 12 C 4.116616 2.997534 5.824501 2.421399 1.448513 13 C 4.044721 2.870360 4.881634 1.406519 2.498769 14 C 2.846716 2.994302 5.875194 2.438407 3.848746 15 C 3.698710 3.805792 5.595826 2.957753 5.055969 16 C 1.735131 4.216575 7.166719 2.940510 4.274545 17 C 1.718677 6.329076 9.533678 4.990687 5.948543 18 C 2.540309 6.336589 8.793455 4.088600 5.349899 19 C 8.188290 11.553501 12.277530 7.984606 9.145311 20 C 3.985198 7.619495 9.496109 4.762891 6.048652 21 C 4.700395 8.699367 10.845619 6.079189 7.033717 22 C 6.072948 9.922678 11.644775 6.963991 7.935962 23 C 6.758911 10.192091 11.232507 6.768059 7.978595 24 C 6.291653 9.293185 9.936083 5.616492 7.124768 25 C 4.977404 7.977679 8.996446 4.482306 6.110490 26 C 5.272013 2.370511 3.620361 2.359419 3.015922 27 C 6.427141 3.618994 2.345917 2.652815 3.658462 28 C 7.589511 4.071031 1.345600 4.035727 4.671495 29 C 7.833575 3.614200 2.349417 4.946731 5.143877 30 C 6.920610 2.343969 3.605362 4.795837 4.706550 31 C 5.607237 1.357382 4.059424 3.682316 3.678128 32 H 8.031409 6.921895 6.834377 4.789873 3.126075 33 H 6.815803 3.428483 5.047654 4.298578 2.133718 34 H 4.126710 4.773930 5.744286 0.976757 3.226561 35 H 2.845943 2.276812 6.219226 3.354607 4.119407 36 H 2.454164 7.241799 10.612193 6.053614 6.876681 37 H 4.424179 8.704486 11.368451 6.578815 7.285016 38 H 6.770033 10.780640 12.690412 7.983518 8.781520 39 H 7.115363 9.736223 9.779970 5.803475 7.450234 40 H 4.918846 7.365194 7.991796 3.636843 5.617986 41 H 6.570410 4.507546 2.585150 2.259024 3.775759 42 H 8.865251 4.503370 2.589682 5.989544 6.111292 43 H 7.355779 2.554364 4.505760 5.762298 5.433495 44 H 4.185641 2.295043 6.138825 3.358724 2.074193 45 H 3.534304 3.822500 6.767261 2.725061 2.042797 46 H 4.195672 4.643416 5.469961 2.619018 5.176607 47 H 3.435532 4.390281 6.570788 3.937692 5.960499 48 H 4.593136 3.474830 4.882235 3.363348 5.265615 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436805 6.424543 0.000000 9 N 9.142707 11.224958 7.628816 0.000000 10 C 1.317460 1.358414 5.728636 9.908208 0.000000 11 C 2.200894 1.318890 5.661469 11.305703 2.087221 12 C 2.438188 3.602627 3.365145 10.020852 3.475684 13 C 3.302992 4.416518 2.969020 10.004193 4.296508 14 C 4.613319 5.899413 2.476917 10.046565 5.731515 15 C 5.742064 6.935322 3.180473 10.373879 6.785917 16 C 4.721731 6.437758 1.300356 8.885931 5.991396 17 C 6.056056 8.061154 2.302755 7.749727 7.368485 18 C 5.252238 7.373479 1.381612 6.857545 6.554293 19 C 8.217013 10.357859 6.488714 1.157267 9.068108 20 C 5.625534 7.859872 2.467324 5.383989 6.844029 21 C 6.528400 8.775463 3.729645 4.825813 7.701754 22 C 7.243571 9.488715 4.874538 3.504943 8.308059 23 C 7.164706 9.371559 5.086821 2.591443 8.136692 24 C 6.349346 8.516890 4.253991 3.506254 7.325013 25 C 5.527322 7.722180 2.875685 4.827685 6.637716 26 C 4.031336 4.377955 4.429004 11.343442 4.664820 27 C 4.406069 4.487616 5.191669 11.523252 4.790843 28 C 5.488895 5.064304 6.537640 12.839355 5.638506 29 C 6.178778 5.521628 7.207365 13.921163 6.310895 30 C 5.918421 5.428888 6.683419 13.782415 6.215469 31 C 4.911783 4.875600 5.357621 12.558063 5.440490 32 H 2.098082 2.150770 6.349054 9.607341 1.080977 33 H 3.229779 2.145389 6.157777 12.253273 3.146329 34 H 3.235887 5.018476 1.929498 8.155139 4.373610 35 H 5.091603 6.135392 3.316868 10.938080 6.148666 36 H 6.929904 8.955631 3.345055 7.701090 8.226897 37 H 6.897944 9.097739 4.065620 5.629533 8.095510 38 H 8.070989 10.295157 5.830989 3.486234 9.102785 39 H 6.606580 8.662618 4.894175 3.488737 7.462185 40 H 5.122393 7.213215 2.531146 5.640913 6.211097 41 H 4.199308 4.553872 4.943580 10.726024 4.595107 42 H 7.124733 6.246309 8.280078 14.923845 7.134977 43 H 6.711418 6.097406 7.438471 14.688000 6.981615 44 H 3.264289 3.957660 4.076540 10.949370 4.120785 45 H 2.522139 4.181758 2.755652 9.193650 3.747485 46 H 5.637467 6.960707 3.005670 9.656583 6.664924 47 H 6.639163 7.924160 3.473294 10.550654 7.744960 48 H 6.092329 6.951995 4.187280 11.338648 6.995602 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387863 1.551793 0.000000 14 C 4.799266 2.544999 1.563319 0.000000 15 C 5.895747 3.918993 2.562196 1.535135 0.000000 16 C 5.460961 2.976558 2.526616 1.506870 2.481708 17 C 7.237150 4.808349 4.825876 3.916767 4.665668 18 C 6.682240 4.390948 4.276523 3.673135 4.351132 19 C 10.351931 8.950635 8.926305 8.920862 9.277150 20 C 7.385793 5.362768 5.287020 4.937536 5.489067 21 C 8.363957 6.396521 6.524304 6.143582 6.775144 22 C 9.235639 7.470957 7.588827 7.340802 7.892280 23 C 9.235493 7.660098 7.623388 7.539371 7.942117 24 C 8.358940 6.822909 6.598895 6.600133 6.884935 25 C 7.391475 5.631200 5.347281 5.240382 5.574310 26 C 3.311987 2.515356 1.525467 2.537236 2.998610 27 C 3.731013 3.582969 2.536060 3.621111 3.663301 28 C 4.390858 4.718157 3.805955 4.763978 4.653402 29 C 4.696742 5.075493 4.348072 5.118548 5.093797 30 C 4.365338 4.385765 3.844213 4.417136 4.636445 31 C 3.675501 3.103685 2.557339 3.122549 3.616539 32 H 3.130745 4.462272 5.222136 6.634950 7.636032 33 H 1.080390 2.862039 3.592680 4.875946 5.919920 34 H 4.384447 2.659778 1.930755 2.487756 3.083544 35 H 4.915129 2.739740 2.164000 1.091829 2.153637 36 H 8.160464 5.769443 5.885353 4.952580 5.662285 37 H 8.605884 6.548337 6.812573 6.305913 7.047814 38 H 10.068518 8.329324 8.548111 8.269991 8.869707 39 H 8.607503 7.279451 6.940913 7.076526 7.227904 40 H 6.849193 5.148897 4.635182 4.618620 4.803424 41 H 4.020768 3.828561 2.732591 3.865134 3.816872 42 H 5.526917 6.122379 5.430866 6.168570 6.056904 43 H 5.009418 5.062145 4.689651 5.088550 5.347402 44 H 2.724532 1.089772 2.184637 2.815762 4.227367 45 H 3.298831 1.089333 2.176866 2.736179 4.181807 46 H 6.072177 4.220915 2.782429 2.168840 1.091215 47 H 6.848084 4.711702 3.512104 2.171720 1.091911 48 H 5.883356 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606032 5.700284 0.000000 20 C 3.598215 2.533295 1.473643 4.226723 0.000000 21 C 4.717857 3.027467 2.501068 3.716758 1.398980 22 C 5.973231 4.402504 3.771874 2.452089 2.418959 23 C 6.320294 5.196797 4.266117 1.434176 2.792547 24 C 5.541840 4.933545 3.763097 2.452553 2.418761 25 C 4.160344 3.753865 2.487027 3.717968 1.398167 26 C 3.869714 6.254570 5.763590 10.293902 6.770143 27 C 4.878026 7.244875 6.564943 10.538130 7.382434 28 C 6.127617 8.532005 7.913564 11.874370 8.759851 29 C 6.575958 8.988992 8.555618 12.916942 9.552383 30 C 5.869606 8.217454 7.963347 12.727860 9.094800 31 C 4.530671 6.859861 6.611976 11.483304 7.765743 32 H 6.776073 7.968514 7.066368 8.861387 7.144813 33 H 5.741009 7.650162 7.229976 11.269661 8.082853 34 H 2.448329 4.198259 3.183698 7.098947 3.787530 35 H 2.120210 4.266231 4.331742 9.798996 5.703156 36 H 3.489827 1.079255 2.204843 6.597066 2.932503 37 H 4.820726 2.742299 2.723914 4.581860 2.158091 38 H 6.859414 5.066819 4.644553 2.672308 3.401577 39 H 6.183864 5.870716 4.631889 2.673248 3.401376 40 H 3.783055 4.021829 2.686336 4.590884 2.147740 41 H 4.900822 7.148283 6.294723 9.783813 6.925952 42 H 7.639239 10.054333 9.631248 13.935234 10.622320 43 H 6.509880 8.772612 8.658957 13.615413 9.865340 44 H 3.390318 5.162769 5.012922 9.863267 6.125631 45 H 2.567125 3.953381 3.546072 8.109849 4.479606 46 H 2.769495 4.793373 4.199231 8.596823 5.102556 47 H 2.685398 4.465291 4.391478 9.444783 5.586421 48 H 3.436862 5.699108 5.407451 10.257605 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034583 9.074331 9.030407 7.929644 6.722211 27 C 8.706886 9.614724 9.372724 8.158687 7.075363 28 C 10.087009 10.996316 10.732066 9.497211 8.436757 29 C 10.841925 11.850199 11.712319 10.532931 9.391968 30 C 10.317980 11.425029 11.449085 10.364597 9.136134 31 C 8.964091 10.093771 10.177027 9.143606 7.884641 32 H 7.911532 8.349502 8.073648 7.316610 6.821341 33 H 9.087884 10.044804 10.102608 9.209425 8.161459 34 H 5.111302 6.001075 5.843991 4.730858 3.544418 35 H 6.797340 8.065859 8.394498 7.543135 6.170687 36 H 2.929083 4.246132 5.260296 5.270796 4.274873 37 H 1.083932 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867489 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269326 9.062920 8.689291 7.422397 6.439964 42 H 11.918737 12.916327 12.750164 11.550404 10.430820 43 H 11.041094 12.200237 12.307985 11.270277 10.009343 44 H 7.080205 8.232717 8.543730 7.774644 6.545626 45 H 5.410991 6.505202 6.800889 6.088325 4.905853 46 H 6.455750 7.444889 7.324857 6.171323 4.940045 47 H 6.781061 7.939139 8.094352 7.132267 5.818767 48 H 7.837390 8.942175 8.944699 7.837448 6.554457 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635028 5.624342 6.446075 7.207892 7.217196 33 H 3.157101 3.669639 4.074408 4.071711 3.605412 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761572 4.036357 4.988123 5.044750 4.092805 36 H 7.308932 8.320412 9.602252 10.029062 9.213592 37 H 8.333463 9.146104 10.511826 11.152706 10.504652 38 H 10.049737 10.635799 12.019090 12.842900 12.371265 39 H 8.154164 8.199438 9.485703 10.614127 10.587066 40 H 5.908142 6.144799 7.484290 8.489314 8.325919 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407119 3.867154 3.375855 2.163656 1.083347 44 H 2.736714 3.983690 4.915461 4.970118 4.035667 45 H 3.460783 4.488900 5.708140 6.128149 5.421868 46 H 3.319670 3.649497 4.729398 5.435580 5.219404 47 H 4.008632 4.724918 5.635383 5.959185 5.407618 48 H 2.672431 3.194768 3.928541 4.238831 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478673 0.000000 33 H 3.111003 4.160716 0.000000 34 H 4.435243 5.004051 4.964387 0.000000 35 H 2.826506 7.126600 4.787647 3.488936 0.000000 36 H 7.858766 8.777804 8.578488 5.238584 5.210599 37 H 9.129062 8.372399 9.263734 5.639212 6.806671 38 H 11.024682 9.101749 10.880964 7.023324 8.932356 39 H 9.441634 7.364152 9.483612 5.015709 8.082018 40 H 7.132803 6.461981 7.580699 2.761217 5.632140 41 H 3.363317 5.285680 4.227968 3.181216 4.520392 42 H 3.383823 7.988036 4.836102 6.933092 6.051107 43 H 2.132349 8.003848 4.109347 6.554703 4.561182 44 H 2.796540 5.157870 2.684959 3.642920 2.565397 45 H 4.097458 4.597664 3.787446 2.557360 3.027404 46 H 4.243295 7.408115 6.250010 2.659224 3.059987 47 H 4.430733 8.591756 6.841192 3.889449 2.515438 48 H 3.071871 7.889237 5.747719 3.759631 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316800 0.000000 38 H 4.708841 2.456553 0.000000 39 H 6.282343 4.951178 4.297159 0.000000 40 H 4.743908 4.291756 4.950673 2.470787 0.000000 41 H 8.224233 8.819844 10.106321 7.360479 5.463466 42 H 11.090377 12.234998 13.914187 11.590698 9.507966 43 H 9.719732 11.143839 13.114547 11.545691 9.241635 44 H 6.058450 7.090625 9.037103 8.289235 6.108508 45 H 4.861868 5.513382 7.321430 6.658413 4.598326 46 H 5.801138 6.886461 8.469181 6.398273 4.060773 47 H 5.352445 6.962355 8.867710 7.551683 5.161206 48 H 6.692335 8.111159 9.929691 8.105084 5.719142 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474221 5.969098 4.509643 0.000000 45 H 4.571753 7.185846 6.067293 1.770541 0.000000 46 H 3.490889 6.389659 6.052983 4.763504 4.409063 47 H 4.893823 6.872701 5.986169 4.913125 4.827649 48 H 3.557323 5.134219 4.548548 4.419582 4.743736 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724437 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4756393767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000006 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1282 221. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 0.000000274 0.000000024 2 9 0.000000330 0.000000831 0.000000456 3 9 -0.000000027 0.000000552 0.000000056 4 8 -0.000000045 0.000000033 -0.000000054 5 7 0.000000583 0.000000212 0.000000281 6 7 0.000000567 -0.000000657 0.000000365 7 7 0.000000349 -0.000000272 0.000000596 8 7 -0.000000148 0.000000119 -0.000000463 9 7 -0.000000402 -0.000001689 -0.000000733 10 6 0.000000637 -0.000000493 0.000000463 11 6 0.000000434 0.000000161 0.000000479 12 6 0.000000266 0.000000141 0.000000311 13 6 0.000000011 0.000000147 0.000000128 14 6 -0.000000088 0.000000495 0.000000082 15 6 -0.000000317 0.000000625 -0.000000162 16 6 -0.000000109 0.000000293 -0.000000134 17 6 -0.000000293 0.000000026 -0.000000098 18 6 -0.000000285 -0.000000240 -0.000000018 19 6 -0.000000761 -0.000001224 -0.000001029 20 6 -0.000000217 -0.000000505 -0.000000340 21 6 -0.000000222 -0.000000791 -0.000000144 22 6 -0.000000154 -0.000001115 -0.000000556 23 6 -0.000000233 -0.000001162 -0.000000531 24 6 -0.000000362 -0.000000868 -0.000000316 25 6 -0.000000169 -0.000000605 -0.000000482 26 6 0.000000063 0.000000559 0.000000172 27 6 -0.000000013 0.000000417 0.000000126 28 6 0.000000049 0.000000638 0.000000136 29 6 0.000000114 0.000000911 0.000000349 30 6 0.000000221 0.000000964 0.000000507 31 6 0.000000226 0.000000771 0.000000299 32 1 0.000000608 -0.000000766 0.000000423 33 1 0.000000684 0.000000217 0.000000839 34 1 -0.000000078 -0.000000071 -0.000000121 35 1 0.000000067 0.000000616 0.000000179 36 1 -0.000000142 -0.000000071 -0.000000147 37 1 -0.000000164 -0.000000683 -0.000000262 38 1 -0.000000297 -0.000001188 -0.000000514 39 1 -0.000000490 -0.000000895 -0.000000696 40 1 -0.000000339 -0.000000396 -0.000000503 41 1 -0.000000077 0.000000210 -0.000000028 42 1 0.000000178 0.000001051 0.000000374 43 1 0.000000348 0.000001167 0.000000573 44 1 0.000000430 0.000000300 0.000000483 45 1 0.000000268 -0.000000015 0.000000314 46 1 -0.000000398 0.000000437 -0.000000311 47 1 -0.000000386 0.000000747 -0.000000248 48 1 -0.000000290 0.000000793 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001689 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000608 RMS 0.000000143 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= 3.37D-11 DEPred=-7.05D-12 R=-4.77D+00 Trust test=-4.77D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.68709917D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13960 0.86040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 -0.00000 2.49234 R13 2.45732 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0.00000 0.00000 0.00000 -3.13435 D99 3.13811 0.00000 0.00000 -0.00000 0.00000 3.13811 D100 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.12619 -0.00000 -0.00000 -0.00000 -0.00000 -3.12619 D102 0.01443 -0.00000 -0.00000 -0.00000 -0.00000 0.01443 D103 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D112 -3.14067 -0.00000 -0.00000 0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 -0.00000 0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.384784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977005 7.926779 6.671602 2 9 0 -1.995479 10.816281 2.821805 3 9 0 2.361797 9.384850 -0.060038 4 8 0 1.085298 8.420452 4.463560 5 7 0 1.126568 11.194118 5.091352 6 7 0 2.136212 10.915706 5.946943 7 7 0 2.712307 12.610429 4.572632 8 7 0 -0.491012 7.381819 6.489708 9 7 0 3.766938 4.254395 11.993154 10 6 0 3.059164 11.788212 5.596808 11 6 0 1.491628 12.203734 4.282783 12 6 0 -0.102530 10.427943 5.113343 13 6 0 -0.055459 9.191605 4.176692 14 6 0 -1.349965 8.337165 4.372013 15 6 0 -1.364788 7.114923 3.443281 16 6 0 -1.476350 7.878741 5.801884 17 6 0 -2.193024 7.230533 8.033389 18 6 0 -0.873609 7.014400 7.765433 19 6 0 2.984409 4.723142 11.280981 20 6 0 0.121742 6.432065 8.682923 21 6 0 -0.114290 6.373299 10.060595 22 6 0 0.817901 5.811717 10.914938 23 6 0 2.013772 5.303417 10.398935 24 6 0 2.264802 5.364273 9.025734 25 6 0 1.323489 5.925026 8.179351 26 6 0 0.066497 9.650690 2.727065 27 6 0 1.175798 9.299315 1.962193 28 6 0 1.278331 9.739988 0.654537 29 6 0 0.313166 10.529154 0.055914 30 6 0 -0.798745 10.887115 0.807605 31 6 0 -0.898475 10.445630 2.113507 32 1 0 4.014074 11.838677 6.100903 33 1 0 0.844480 12.606662 3.517217 34 1 0 0.922079 7.982249 5.321110 35 1 0 -2.207825 8.970835 4.138283 36 1 0 -2.743212 7.005228 8.934123 37 1 0 -1.027498 6.784415 10.475255 38 1 0 0.628456 5.772162 11.981179 39 1 0 3.192572 4.970466 8.627350 40 1 0 1.512908 5.967191 7.114058 41 1 0 1.952797 8.684037 2.394464 42 1 0 0.432520 10.852795 -0.970796 43 1 0 -1.588976 11.502861 0.395257 44 1 0 -0.928861 11.082246 4.836455 45 1 0 -0.243771 10.104479 6.143910 46 1 0 -0.480474 6.499502 3.616471 47 1 0 -2.253815 6.508268 3.627323 48 1 0 -1.373897 7.424020 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912591 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649889 4.233975 4.798171 0.000000 5 N 5.478321 3.878244 5.597862 2.844125 0.000000 6 N 5.966892 5.181432 6.203082 3.087254 1.352380 7 N 7.662279 5.333630 5.655869 4.496105 2.188510 8 N 2.551514 5.245232 7.419557 2.769258 4.370994 9 N 9.342702 12.664021 13.174802 9.013435 10.137366 10 C 7.245770 5.847624 6.185659 4.064751 2.084073 11 C 6.630798 4.027331 5.250085 3.809331 1.344015 12 C 4.116625 2.997534 5.824502 2.421399 1.448513 13 C 4.044724 2.870360 4.881634 1.406520 2.498769 14 C 2.846715 2.994303 5.875193 2.438406 3.848746 15 C 3.698704 3.805793 5.595824 2.957752 5.055969 16 C 1.735131 4.216575 7.166719 2.940511 4.274548 17 C 1.718676 6.329078 9.533679 4.990690 5.948553 18 C 2.540310 6.336588 8.793457 4.088602 5.349903 19 C 8.188291 11.553496 12.277535 7.984607 9.145305 20 C 3.985198 7.619493 9.496112 4.762892 6.048653 21 C 4.700394 8.699370 10.845628 6.079198 7.033733 22 C 6.072948 9.922680 11.644784 6.963999 7.935974 23 C 6.758911 10.192088 11.232512 6.768060 7.978591 24 C 6.291654 9.293177 9.936081 5.616485 7.124749 25 C 4.977406 7.977670 8.996443 4.482297 6.110470 26 C 5.272015 2.370511 3.620362 2.359419 3.015920 27 C 6.427142 3.618994 2.345918 2.652815 3.658461 28 C 7.589511 4.071031 1.345600 4.035727 4.671493 29 C 7.833576 3.614200 2.349418 4.946731 5.143873 30 C 6.920611 2.343969 3.605362 4.795836 4.706545 31 C 5.607239 1.357382 4.059424 3.682316 3.678124 32 H 8.031428 6.921886 6.834360 4.789873 3.126075 33 H 6.815805 3.428473 5.047680 4.298594 2.133718 34 H 4.126713 4.773930 5.744286 0.976757 3.226562 35 H 2.845944 2.276813 6.219225 3.354607 4.119406 36 H 2.454163 7.241800 10.612194 6.053618 6.876692 37 H 4.424177 8.704495 11.368464 6.578830 7.285046 38 H 6.770031 10.780645 12.690425 7.983529 8.781540 39 H 7.115365 9.736210 9.779964 5.803461 7.450202 40 H 4.918849 7.365181 7.991787 3.636823 5.617951 41 H 6.570410 4.507546 2.585150 2.259024 3.775760 42 H 8.865251 4.503370 2.589682 5.989544 6.111288 43 H 7.355780 2.554364 4.505760 5.762298 5.433489 44 H 4.185645 2.295043 6.138829 3.358725 2.074193 45 H 3.534317 3.822502 6.767261 2.725059 2.042798 46 H 4.195666 4.643417 5.469960 2.619017 5.176609 47 H 3.435522 4.390282 6.570786 3.937691 5.960500 48 H 4.593131 3.474831 4.882234 3.363348 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436807 6.424547 0.000000 9 N 9.142702 11.224959 7.628817 0.000000 10 C 1.317460 1.358414 5.728640 9.908207 0.000000 11 C 2.200894 1.318890 5.661470 11.305700 2.087221 12 C 2.438189 3.602627 3.365140 10.020842 3.475684 13 C 3.302988 4.416521 2.969019 10.004191 4.296507 14 C 4.613319 5.899415 2.476917 10.046567 5.731516 15 C 5.742062 6.935325 3.180477 10.373888 6.785917 16 C 4.721737 6.437762 1.300356 8.885932 5.991403 17 C 6.056074 8.061166 2.302755 7.749727 7.368503 18 C 5.252249 7.373487 1.381612 6.857545 6.554305 19 C 8.217009 10.357861 6.488714 1.157267 9.068110 20 C 5.625541 7.859879 2.467325 5.383989 6.844038 21 C 6.528426 8.775487 3.729647 4.825813 7.701784 22 C 7.243592 9.488736 4.874540 3.504942 8.308084 23 C 7.164705 9.371562 5.086821 2.591443 8.136696 24 C 6.349323 8.516876 4.253991 3.506254 7.324994 25 C 5.527300 7.722166 2.875684 4.827685 6.637698 26 C 4.031327 4.377955 4.429003 11.343442 4.664813 27 C 4.406058 4.487620 5.191670 11.523254 4.790835 28 C 5.488882 5.064305 6.537641 12.839358 5.638495 29 C 6.178765 5.521624 7.207365 13.921165 6.310883 30 C 5.918410 5.428879 6.683419 13.782414 6.215457 31 C 4.911775 4.875593 5.357620 12.558061 5.440480 32 H 2.098082 2.150770 6.349060 9.607343 1.080977 33 H 3.229779 2.145389 6.157777 12.253270 3.146329 34 H 3.235885 5.018484 1.929499 8.155139 4.373613 35 H 5.091604 6.135390 3.316868 10.938080 6.148665 36 H 6.929925 8.955645 3.345055 7.701091 8.226918 37 H 6.897988 9.097777 4.065624 5.629533 8.095557 38 H 8.071021 10.295188 5.830992 3.486234 9.102823 39 H 6.606539 8.662588 4.894174 3.488737 7.462147 40 H 5.122350 7.213184 2.531143 5.640913 6.211058 41 H 4.199297 4.553881 4.943581 10.726028 4.595102 42 H 7.124720 6.246304 8.280078 14.923847 7.134963 43 H 6.711408 6.097394 7.438470 14.687998 6.981602 44 H 3.264290 3.957658 4.076532 10.949357 4.120785 45 H 2.522143 4.181758 2.755645 9.193635 3.747487 46 H 5.637464 6.960713 3.005675 9.656595 6.664925 47 H 6.639162 7.924162 3.473299 10.550665 7.744961 48 H 6.092324 6.951996 4.187284 11.338657 6.995599 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387868 1.551793 0.000000 14 C 4.799267 2.544999 1.563319 0.000000 15 C 5.895751 3.918993 2.562195 1.535135 0.000000 16 C 5.460964 2.976558 2.526617 1.506870 2.481708 17 C 7.237156 4.808354 4.825878 3.916767 4.665666 18 C 6.682244 4.390947 4.276524 3.673136 4.351134 19 C 10.351928 8.950625 8.926303 8.920863 9.277158 20 C 7.385796 5.362764 5.287020 4.937537 5.489072 21 C 8.363974 6.396528 6.524310 6.143585 6.775145 22 C 9.235653 7.470960 7.588832 7.340804 7.892284 23 C 9.235492 7.660089 7.623387 7.539373 7.942124 24 C 8.358925 6.822890 6.598886 6.600133 6.884946 25 C 7.391460 5.631181 5.347272 5.240382 5.574321 26 C 3.311991 2.515356 1.525467 2.537236 2.998609 27 C 3.731023 3.582969 2.536060 3.621110 3.663300 28 C 4.390866 4.718157 3.805955 4.763977 4.653401 29 C 4.696744 5.075494 4.348072 5.118547 5.093796 30 C 4.365335 4.385765 3.844213 4.417136 4.636445 31 C 3.675497 3.103685 2.557340 3.122549 3.616539 32 H 3.130745 4.462272 5.222134 6.634951 7.636031 33 H 1.080390 2.862038 3.592688 4.875948 5.919926 34 H 4.384454 2.659776 1.930755 2.487757 3.083546 35 H 4.915126 2.739740 2.164000 1.091829 2.153637 36 H 8.160472 5.769449 5.885356 4.952580 5.662282 37 H 8.605913 6.548356 6.812586 6.305917 7.047812 38 H 10.068540 8.329334 8.548120 8.269994 8.869709 39 H 8.607476 7.279423 6.940900 7.076525 7.227918 40 H 6.849164 5.148865 4.635164 4.618619 4.803439 41 H 4.020783 3.828561 2.732591 3.865133 3.816871 42 H 5.526919 6.122379 5.430866 6.168570 6.056903 43 H 5.009411 5.062145 4.689651 5.088550 5.347403 44 H 2.724529 1.089772 2.184637 2.815760 4.227365 45 H 3.298830 1.089333 2.176866 2.736180 4.181808 46 H 6.072184 4.220915 2.782428 2.168840 1.091215 47 H 6.848087 4.711702 3.512104 2.171720 1.091911 48 H 5.883359 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717858 3.027465 2.501068 3.716758 1.398980 22 C 5.973232 4.402502 3.771874 2.452089 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792547 24 C 5.541840 4.933547 3.763098 2.452553 2.418761 25 C 4.160343 3.753867 2.487028 3.717968 1.398167 26 C 3.869714 6.254572 5.763591 10.293902 6.770143 27 C 4.878026 7.244877 6.564945 10.538132 7.382436 28 C 6.127617 8.532006 7.913565 11.874373 8.759853 29 C 6.575958 8.988993 8.555619 12.916943 9.552385 30 C 5.869606 8.217454 7.963347 12.727859 9.094800 31 C 4.530671 6.859862 6.611976 11.483302 7.765743 32 H 6.776081 7.968536 7.066383 8.861391 7.144826 33 H 5.741009 7.650163 7.229976 11.269658 8.082852 34 H 2.448330 4.198262 3.183700 7.098947 3.787532 35 H 2.120210 4.266230 4.331742 9.798995 5.703155 36 H 3.489827 1.079255 2.204843 6.597067 2.932503 37 H 4.820728 2.742294 2.723914 4.581860 2.158092 38 H 6.859415 5.066817 4.644552 2.672308 3.401577 39 H 6.183863 5.870718 4.631890 2.673248 3.401376 40 H 3.783054 4.021832 2.686337 4.590884 2.147741 41 H 4.900822 7.148285 6.294725 9.783817 6.925955 42 H 7.639239 10.054333 9.631249 13.935236 10.622322 43 H 6.509880 8.772612 8.658957 13.615411 9.865340 44 H 3.390315 5.162769 5.012916 9.863254 6.125623 45 H 2.567127 3.953388 3.546071 8.109835 4.479599 46 H 2.769495 4.793370 4.199234 8.596835 5.102562 47 H 2.685398 4.465286 4.391479 9.444794 5.586426 48 H 3.436862 5.699105 5.407452 10.257613 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034590 9.074337 9.030407 7.929638 6.722204 27 C 8.706894 9.614732 9.372726 8.158683 7.075358 28 C 10.087017 10.996324 10.732069 9.497208 8.436753 29 C 10.841932 11.850206 11.712320 10.532927 9.391963 30 C 10.317986 11.425034 11.449084 10.364591 9.136128 31 C 8.964097 10.093775 10.177025 9.143599 7.884634 32 H 7.911568 8.349534 8.073655 7.316592 6.821324 33 H 9.087895 10.044813 10.102606 9.209412 8.161446 34 H 5.111311 6.001082 5.843992 4.730851 3.544410 35 H 6.797342 8.065860 8.394497 7.543133 6.170686 36 H 2.929079 4.246130 5.260297 5.270799 4.274877 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269336 9.062930 8.689295 7.422394 6.439960 42 H 11.918744 12.916333 12.750165 11.550401 10.430816 43 H 11.041099 12.200241 12.307984 11.270271 10.009337 44 H 7.080208 8.232716 8.543718 7.774623 6.545605 45 H 5.410997 6.505203 6.800877 6.088301 4.905828 46 H 6.455753 7.444894 7.324868 6.171338 4.940058 47 H 6.781059 7.939140 8.094361 7.132283 5.818783 48 H 7.837392 8.942179 8.944706 7.837459 6.554467 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635019 5.624330 6.446060 7.207875 7.217181 33 H 3.157113 3.669661 4.074430 4.071726 3.605416 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761572 4.036356 4.988123 5.044749 4.092805 36 H 7.308933 8.320414 9.602253 10.029063 9.213593 37 H 8.333475 9.146117 10.511839 11.152718 10.504662 38 H 10.049746 10.635810 12.019101 12.842909 12.371273 39 H 8.154153 8.199429 9.485695 10.614118 10.587056 40 H 5.908129 6.144787 7.484279 8.489304 8.325908 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407119 3.867154 3.375855 2.163656 1.083347 44 H 2.736716 3.983693 4.915464 4.970122 4.035670 45 H 3.460783 4.488900 5.708140 6.128150 5.421869 46 H 3.319670 3.649497 4.729398 5.435580 5.219404 47 H 4.008632 4.724917 5.635382 5.959184 5.407618 48 H 2.672431 3.194767 3.928540 4.238830 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478661 0.000000 33 H 3.111005 4.160716 0.000000 34 H 4.435243 5.004053 4.964397 0.000000 35 H 2.826506 7.126600 4.787643 3.488937 0.000000 36 H 7.858768 8.777830 8.578489 5.238587 5.210598 37 H 9.129073 8.372454 9.263755 5.639227 6.806674 38 H 11.024689 9.101795 10.880979 7.023334 8.932358 39 H 9.441623 7.364111 9.483590 5.015696 8.082015 40 H 7.132790 6.461940 7.580675 2.761196 5.632137 41 H 3.363317 5.285670 4.227993 3.181216 4.520391 42 H 3.383823 7.988017 4.836117 6.933093 6.051106 43 H 2.132349 8.003833 4.109345 6.554703 4.561181 44 H 2.796542 5.157871 2.684953 3.642917 2.565394 45 H 4.097459 4.597667 3.787443 2.557355 3.027407 46 H 4.243295 7.408114 6.250021 2.659227 3.059987 47 H 4.430734 8.591757 6.841196 3.889452 2.515438 48 H 3.071872 7.889232 5.747726 3.759634 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316790 0.000000 38 H 4.708837 2.456552 0.000000 39 H 6.282348 4.951177 4.297159 0.000000 40 H 4.743914 4.291756 4.950672 2.470786 0.000000 41 H 8.224235 8.819859 10.106334 7.360470 5.463453 42 H 11.090377 12.235009 13.914197 11.590690 9.507956 43 H 9.719733 11.143848 13.114553 11.545681 9.241624 44 H 6.058451 7.090638 9.037107 8.289207 6.108478 45 H 4.861877 5.513402 7.321438 6.658380 4.598289 46 H 5.801135 6.886460 8.469184 6.398291 4.060793 47 H 5.352439 6.962347 8.867708 7.551704 5.161229 48 H 6.692332 8.111158 9.929693 8.105098 5.719155 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474224 5.969101 4.509646 0.000000 45 H 4.571751 7.185846 6.067294 1.770541 0.000000 46 H 3.490888 6.389659 6.052983 4.763502 4.409063 47 H 4.893822 6.872700 5.986169 4.913122 4.827651 48 H 3.557322 5.134218 4.548548 4.419581 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4755301101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000004 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3130 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2783 368. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000007 0.000000333 0.000000023 2 9 0.000000309 0.000000822 0.000000451 3 9 -0.000000031 0.000000572 0.000000065 4 8 -0.000000051 0.000000040 -0.000000043 5 7 0.000000586 0.000000132 0.000000337 6 7 0.000000446 -0.000000494 0.000000389 7 7 0.000000461 -0.000000272 0.000000523 8 7 -0.000000154 -0.000000000 -0.000000252 9 7 -0.000000460 -0.000001671 -0.000000795 10 6 0.000000580 -0.000000519 0.000000514 11 6 0.000000479 0.000000062 0.000000488 12 6 0.000000289 0.000000115 0.000000321 13 6 0.000000049 0.000000234 0.000000106 14 6 -0.000000088 0.000000459 0.000000035 15 6 -0.000000294 0.000000629 -0.000000168 16 6 -0.000000100 0.000000266 -0.000000093 17 6 -0.000000202 0.000000009 -0.000000089 18 6 -0.000000191 -0.000000188 -0.000000182 19 6 -0.000000541 -0.000001344 -0.000000823 20 6 -0.000000229 -0.000000508 -0.000000317 21 6 -0.000000209 -0.000000699 -0.000000288 22 6 -0.000000218 -0.000001017 -0.000000497 23 6 -0.000000318 -0.000001126 -0.000000563 24 6 -0.000000396 -0.000000913 -0.000000506 25 6 -0.000000301 -0.000000623 -0.000000471 26 6 0.000000077 0.000000522 0.000000189 27 6 -0.000000002 0.000000437 0.000000112 28 6 0.000000041 0.000000634 0.000000168 29 6 0.000000135 0.000000908 0.000000338 30 6 0.000000221 0.000000956 0.000000467 31 6 0.000000218 0.000000764 0.000000343 32 1 0.000000608 -0.000000731 0.000000437 33 1 0.000000675 0.000000209 0.000000763 34 1 -0.000000088 -0.000000075 -0.000000114 35 1 0.000000040 0.000000630 0.000000167 36 1 -0.000000137 -0.000000065 -0.000000147 37 1 -0.000000123 -0.000000618 -0.000000248 38 1 -0.000000251 -0.000001136 -0.000000477 39 1 -0.000000493 -0.000000982 -0.000000692 40 1 -0.000000366 -0.000000457 -0.000000482 41 1 -0.000000073 0.000000231 -0.000000028 42 1 0.000000171 0.000001052 0.000000378 43 1 0.000000332 0.000001158 0.000000563 44 1 0.000000415 0.000000313 0.000000472 45 1 0.000000282 -0.000000021 0.000000303 46 1 -0.000000403 0.000000440 -0.000000310 47 1 -0.000000399 0.000000739 -0.000000244 48 1 -0.000000289 0.000000794 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001671 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000033 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= -1.27D-11 DEPred=-6.38D-11 R= 1.99D-01 Trust test= 1.99D-01 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.84412878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85609 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 -0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 -0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 0.00000 0.00000 2.13536 A68 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.14012 -0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 -0.00000 0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 -0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14236 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11359 -0.00000 0.00000 -0.00000 -0.00000 3.11359 D3 0.00692 0.00000 0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25994 0.00000 0.00000 -0.00001 -0.00001 1.25994 D6 -0.84857 -0.00000 0.00000 -0.00001 -0.00001 -0.84857 D7 -2.94677 0.00000 0.00000 -0.00000 -0.00000 -2.94677 D8 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 0.00000 0.00000 0.00000 3.11698 D10 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D11 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-0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 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 0.000018 0.000004 NO Predicted change in Energy=-7.491186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977007 7.926773 6.671600 2 9 0 -1.995471 10.816290 2.821814 3 9 0 2.361790 9.384843 -0.060043 4 8 0 1.085298 8.420442 4.463555 5 7 0 1.126577 11.194114 5.091346 6 7 0 2.136236 10.915693 5.946916 7 7 0 2.712301 12.610439 4.572620 8 7 0 -0.491013 7.381820 6.489710 9 7 0 3.766935 4.254406 11.993165 10 6 0 3.059179 11.788207 5.596778 11 6 0 1.491619 12.203744 4.282786 12 6 0 -0.102519 10.427937 5.113347 13 6 0 -0.055456 9.191601 4.176692 14 6 0 -1.349965 8.337166 4.372014 15 6 0 -1.364795 7.114925 3.443280 16 6 0 -1.476351 7.878741 5.801884 17 6 0 -2.193028 7.230526 8.033387 18 6 0 -0.873612 7.014397 7.765434 19 6 0 2.984406 4.723150 11.280990 20 6 0 0.121739 6.432064 8.682925 21 6 0 -0.114306 6.373275 10.060594 22 6 0 0.817885 5.811696 10.914940 23 6 0 2.013769 5.303422 10.398941 24 6 0 2.264811 5.364299 9.025745 25 6 0 1.323499 5.925050 8.179359 26 6 0 0.066499 9.650689 2.727066 27 6 0 1.175796 9.299310 1.962191 28 6 0 1.278328 9.739985 0.654536 29 6 0 0.313166 10.529156 0.055916 30 6 0 -0.798742 10.887121 0.807611 31 6 0 -0.898471 10.445634 2.113512 32 1 0 4.014099 11.838669 6.100856 33 1 0 0.844456 12.606681 3.517238 34 1 0 0.922081 7.982241 5.321106 35 1 0 -2.207823 8.970840 4.138287 36 1 0 -2.743218 7.005219 8.934120 37 1 0 -1.027525 6.784371 10.475251 38 1 0 0.628430 5.772124 11.981178 39 1 0 3.192592 4.970513 8.627365 40 1 0 1.512928 5.967231 7.114069 41 1 0 1.952793 8.684027 2.394459 42 1 0 0.432518 10.852799 -0.970793 43 1 0 -1.588972 11.502873 0.395266 44 1 0 -0.928853 11.082239 4.836467 45 1 0 -0.243752 10.104469 6.143914 46 1 0 -0.480483 6.499500 3.616469 47 1 0 -2.253824 6.508275 3.627323 48 1 0 -1.373904 7.424024 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912593 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649892 4.233975 4.798171 0.000000 5 N 5.478332 3.878235 5.597859 2.844132 0.000000 6 N 5.966914 5.181423 6.203058 3.087250 1.352380 7 N 7.662289 5.333612 5.655873 4.496122 2.188510 8 N 2.551514 5.245230 7.419559 2.769259 4.370997 9 N 9.342702 12.664017 13.174810 9.013437 10.137364 10 C 7.245789 5.847610 6.185639 4.064757 2.084073 11 C 6.630802 4.027315 5.250101 3.809350 1.344015 12 C 4.116631 2.997534 5.824503 2.421400 1.448513 13 C 4.044727 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698699 3.805795 5.595823 2.957751 5.055970 16 C 1.735132 4.216574 7.166719 2.940512 4.274553 17 C 1.718676 6.329078 9.533680 4.990693 5.948564 18 C 2.540310 6.336587 8.793460 4.088605 5.349910 19 C 8.188291 11.553492 12.277542 7.984609 9.145305 20 C 3.985199 7.619490 9.496116 4.762895 6.048658 21 C 4.700393 8.699373 10.845639 6.079209 7.033755 22 C 6.072947 9.922682 11.644796 6.964009 7.935992 23 C 6.758912 10.192084 11.232518 6.768063 7.978592 24 C 6.291656 9.293167 9.936081 5.616478 7.124733 25 C 4.977408 7.977661 8.996442 4.482289 6.110454 26 C 5.272016 2.370511 3.620362 2.359418 3.015915 27 C 6.427143 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671489 29 C 7.833575 3.614200 2.349418 4.946731 5.143866 30 C 6.920611 2.343969 3.605362 4.795836 4.706536 31 C 5.607240 1.357382 4.059424 3.682316 3.678116 32 H 8.031453 6.921871 6.834330 4.789875 3.126075 33 H 6.815799 3.428455 5.047720 4.298619 2.133718 34 H 4.126717 4.773930 5.744286 0.976756 3.226568 35 H 2.845943 2.276813 6.219223 3.354606 4.119404 36 H 2.454163 7.241800 10.612195 6.053622 6.876705 37 H 4.424175 8.704504 11.368480 6.578848 7.285083 38 H 6.770030 10.780650 12.690440 7.983543 8.781567 39 H 7.115367 9.736197 9.779959 5.803448 7.450172 40 H 4.918852 7.365167 7.991778 3.636802 5.617917 41 H 6.570411 4.507546 2.585150 2.259023 3.775761 42 H 8.865250 4.503370 2.589682 5.989543 6.111280 43 H 7.355779 2.554363 4.505760 5.762298 5.433479 44 H 4.185643 2.295044 6.138835 3.358725 2.074192 45 H 3.534331 3.822507 6.767259 2.725056 2.042799 46 H 4.195661 4.643419 5.469960 2.619016 5.176612 47 H 3.435513 4.390283 6.570785 3.937690 5.960501 48 H 4.593126 3.474834 4.882232 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436815 6.424556 0.000000 9 N 9.142705 11.224973 7.628817 0.000000 10 C 1.317460 1.358414 5.728652 9.908221 0.000000 11 C 2.200894 1.318890 5.661475 11.305706 2.087221 12 C 2.438190 3.602626 3.365135 10.020831 3.475684 13 C 3.302983 4.416525 2.969018 10.004190 4.296506 14 C 4.613320 5.899417 2.476918 10.046569 5.731517 15 C 5.742059 6.935330 3.180481 10.373897 6.785917 16 C 4.721747 6.437769 1.300355 8.885933 5.991413 17 C 6.056100 8.061180 2.302756 7.749728 7.368528 18 C 5.252267 7.373501 1.381613 6.857546 6.554325 19 C 8.217014 10.357876 6.488715 1.157267 9.068125 20 C 5.625556 7.859895 2.467325 5.383989 6.844058 21 C 6.528465 8.775522 3.729650 4.825812 7.701828 22 C 7.243625 9.488769 4.874542 3.504942 8.308125 23 C 7.164713 9.371578 5.086822 2.591442 8.136713 24 C 6.349306 8.516872 4.253990 3.506254 7.324986 25 C 5.527284 7.722161 2.875682 4.827685 6.637690 26 C 4.031313 4.377952 4.429004 11.343442 4.664801 27 C 4.406038 4.487624 5.191671 11.523259 4.790821 28 C 5.488860 5.064304 6.537643 12.839363 5.638475 29 C 6.178744 5.521612 7.207366 13.921168 6.310859 30 C 5.918392 5.428862 6.683418 13.782414 6.215435 31 C 4.911760 4.875579 5.357620 12.558059 5.440463 32 H 2.098082 2.150770 6.349074 9.607363 1.080977 33 H 3.229779 2.145388 6.157779 12.253274 3.146329 34 H 3.235885 5.018500 1.929501 8.155140 4.373621 35 H 5.091605 6.135385 3.316867 10.938079 6.148664 36 H 6.929954 8.955661 3.345055 7.701092 8.226946 37 H 6.898045 9.097825 4.065628 5.629532 8.095618 38 H 8.071066 10.295232 5.830994 3.486234 9.102877 39 H 6.606502 8.662570 4.894172 3.488737 7.462119 40 H 5.122308 7.213160 2.531140 5.640912 6.211025 41 H 4.199278 4.553895 4.943583 10.726034 4.595093 42 H 7.124697 6.246291 8.280079 14.923851 7.134937 43 H 6.711391 6.097371 7.438470 14.687997 6.981579 44 H 3.264293 3.957653 4.076520 10.949340 4.120785 45 H 2.522149 4.181758 2.755637 9.193616 3.747491 46 H 5.637461 6.960724 3.005680 9.656606 6.664928 47 H 6.639163 7.924166 3.473304 10.550676 7.744963 48 H 6.092317 6.951997 4.187287 11.338666 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387875 1.551793 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895756 3.918993 2.562195 1.535135 0.000000 16 C 5.460967 2.976558 2.526617 1.506870 2.481707 17 C 7.237163 4.808357 4.825881 3.916767 4.665663 18 C 6.682251 4.390945 4.276525 3.673136 4.351135 19 C 10.351935 8.950615 8.926301 8.920865 9.277166 20 C 7.385803 5.362758 5.287020 4.937538 5.489076 21 C 8.363996 6.396536 6.524318 6.143588 6.775147 22 C 9.235673 7.470964 7.588838 7.340807 7.892287 23 C 9.235499 7.660080 7.623386 7.539374 7.942132 24 C 8.358917 6.822868 6.598878 6.600133 6.884958 25 C 7.391451 5.631159 5.347263 5.240381 5.574331 26 C 3.311996 2.515356 1.525467 2.537236 2.998610 27 C 3.731037 3.582970 2.536060 3.621110 3.663300 28 C 4.390877 4.718158 3.805955 4.763976 4.653400 29 C 4.696745 5.075494 4.348072 5.118547 5.093796 30 C 4.365328 4.385765 3.844213 4.417135 4.636446 31 C 3.675490 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222130 6.634953 7.636030 33 H 1.080389 2.862037 3.592700 4.875950 5.919936 34 H 4.384469 2.659773 1.930755 2.487758 3.083548 35 H 4.915121 2.739740 2.163999 1.091829 2.153637 36 H 8.160478 5.769453 5.885359 4.952580 5.662279 37 H 8.605947 6.548376 6.812600 6.305922 7.047811 38 H 10.068569 8.329344 8.548130 8.269998 8.869710 39 H 8.607457 7.279392 6.940885 7.076524 7.227933 40 H 6.849139 5.148830 4.635145 4.618616 4.803455 41 H 4.020804 3.828562 2.732591 3.865133 3.816870 42 H 5.526920 6.122380 5.430866 6.168569 6.056903 43 H 5.009397 5.062145 4.689651 5.088550 5.347404 44 H 2.724522 1.089772 2.184636 2.815755 4.227362 45 H 3.298828 1.089333 2.176866 2.736183 4.181810 46 H 6.072196 4.220914 2.782428 2.168840 1.091215 47 H 6.848090 4.711702 3.512103 2.171720 1.091911 48 H 5.883364 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501068 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254573 5.763592 10.293902 6.770144 27 C 4.878027 7.244878 6.564947 10.538136 7.382439 28 C 6.127617 8.532007 7.913568 11.874378 8.759856 29 C 6.575958 8.988994 8.555620 12.916946 9.552386 30 C 5.869606 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859863 6.611976 11.483301 7.765743 32 H 6.776094 7.968567 7.066408 8.861413 7.144853 33 H 5.741008 7.650160 7.229977 11.269662 8.082855 34 H 2.448333 4.198267 3.183704 7.098948 3.787535 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742289 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644552 2.672308 3.401577 39 H 6.183862 5.870721 4.631890 2.673248 3.401376 40 H 3.783053 4.021837 2.686338 4.590884 2.147741 41 H 4.900823 7.148287 6.294729 9.783823 6.925959 42 H 7.639239 10.054333 9.631250 13.935240 10.622324 43 H 6.509880 8.772612 8.658956 13.615410 9.865339 44 H 3.390307 5.162763 5.012907 9.863238 6.125611 45 H 2.567129 3.953395 3.546068 8.109818 4.479589 46 H 2.769495 4.793368 4.199236 8.596845 5.102568 47 H 2.685397 4.465282 4.391481 9.444804 5.586431 48 H 3.436861 5.699103 5.407454 10.257622 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034598 9.074344 9.030407 7.929632 6.722197 27 C 8.706904 9.614742 9.372730 8.158680 7.075353 28 C 10.087026 10.996334 10.732074 9.497206 8.436749 29 C 10.841940 11.850213 11.712323 10.532924 9.391959 30 C 10.317992 11.425039 11.449084 10.364586 9.136122 31 C 8.964103 10.093780 10.177024 9.143592 7.884626 32 H 7.911623 8.349586 8.073679 7.316586 6.821319 33 H 9.087909 10.044826 10.102610 9.209405 8.161437 34 H 5.111322 6.001091 5.843994 4.730844 3.544401 35 H 6.797343 8.065861 8.394497 7.543132 6.170684 36 H 2.929074 4.246127 5.260298 5.270804 4.274882 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269347 9.062941 8.689301 7.422392 6.439956 42 H 11.918752 12.916341 12.750169 11.550398 10.430812 43 H 11.041104 12.200245 12.307983 11.270265 10.009330 44 H 7.080207 8.232712 8.543703 7.774598 6.545580 45 H 5.411003 6.505203 6.800861 6.088271 4.905799 46 H 6.455755 7.444898 7.324878 6.171352 4.940072 47 H 6.781057 7.939142 8.094370 7.132300 5.818799 48 H 7.837394 8.942182 8.944714 7.837469 6.554476 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635003 5.624309 6.446031 7.207845 7.217155 33 H 3.157131 3.669695 4.074464 4.071747 3.605421 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092804 36 H 7.308935 8.320415 9.602254 10.029063 9.213593 37 H 8.333489 9.146132 10.511854 11.152731 10.504674 38 H 10.049757 10.635824 12.019115 12.842920 12.371282 39 H 8.154142 8.199420 9.485688 10.614110 10.587046 40 H 5.908114 6.144774 7.484269 8.489294 8.325896 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736719 3.983698 4.915470 4.970128 4.035676 45 H 3.460783 4.488898 5.708139 6.128151 5.421871 46 H 3.319671 3.649497 4.729398 5.435581 5.219405 47 H 4.008632 4.724917 5.635381 5.959184 5.407618 48 H 2.672431 3.194766 3.928539 4.238830 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478642 0.000000 33 H 3.111007 4.160716 0.000000 34 H 4.435242 5.004060 4.964414 0.000000 35 H 2.826505 7.126600 4.787635 3.488938 0.000000 36 H 7.858768 8.777866 8.578484 5.238592 5.210597 37 H 9.129085 8.372528 9.263777 5.639243 6.806678 38 H 11.024697 9.101863 10.880998 7.023347 8.932360 39 H 9.441612 7.364081 9.483576 5.015683 8.082012 40 H 7.132777 6.461906 7.580656 2.761174 5.632134 41 H 3.363317 5.285653 4.228033 3.181217 4.520390 42 H 3.383823 7.987984 4.836137 6.933093 6.051105 43 H 2.132349 8.003806 4.109339 6.554703 4.561181 44 H 2.796546 5.157871 2.684943 3.642913 2.565389 45 H 4.097461 4.597672 3.787438 2.557348 3.027413 46 H 4.243297 7.408115 6.250038 2.659229 3.059987 47 H 4.430734 8.591759 6.841200 3.889454 2.515438 48 H 3.071873 7.889224 5.747738 3.759635 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.708831 2.456551 0.000000 39 H 6.282354 4.951177 4.297159 0.000000 40 H 4.743921 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819875 10.106350 7.360462 5.463440 42 H 11.090377 12.235022 13.914208 11.590683 9.507947 43 H 9.719732 11.143858 13.114560 11.545671 9.241613 44 H 6.058446 7.090648 9.037109 8.289174 6.108443 45 H 4.861885 5.513423 7.321446 6.658341 4.598246 46 H 5.801132 6.886458 8.469187 6.398309 4.060813 47 H 5.352434 6.962339 8.867705 7.551727 5.161254 48 H 6.692329 8.111158 9.929695 8.105111 5.719168 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969108 4.509651 0.000000 45 H 4.571749 7.185847 6.067297 1.770541 0.000000 46 H 3.490888 6.389660 6.052985 4.763500 4.409062 47 H 4.893821 6.872700 5.986170 4.913118 4.827653 48 H 3.557320 5.134218 4.548550 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753297521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000006 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3624 724. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000128 0.000000330 -0.000000021 2 9 0.000000298 0.000000818 0.000000451 3 9 -0.000000063 0.000000588 0.000000082 4 8 -0.000000063 0.000000039 -0.000000020 5 7 0.000000306 -0.000000101 0.000000423 6 7 0.000000374 -0.000000335 0.000000237 7 7 0.000000793 -0.000000256 0.000000588 8 7 -0.000000078 -0.000000000 -0.000000308 9 7 -0.000000557 -0.000001618 -0.000000892 10 6 0.000000600 -0.000000389 0.000000523 11 6 0.000000579 -0.000000112 0.000000631 12 6 0.000000289 0.000000115 0.000000341 13 6 0.000000085 0.000000356 0.000000101 14 6 -0.000000088 0.000000412 0.000000136 15 6 -0.000000282 0.000000623 -0.000000167 16 6 -0.000000311 0.000000300 -0.000000099 17 6 -0.000000237 0.000000013 -0.000000143 18 6 -0.000000253 -0.000000191 -0.000000105 19 6 -0.000000258 -0.000001509 -0.000000565 20 6 -0.000000195 -0.000000519 -0.000000290 21 6 -0.000000195 -0.000000678 -0.000000258 22 6 -0.000000276 -0.000000962 -0.000000479 23 6 -0.000000479 -0.000001040 -0.000000650 24 6 -0.000000409 -0.000000924 -0.000000633 25 6 -0.000000275 -0.000000672 -0.000000490 26 6 0.000000087 0.000000491 0.000000197 27 6 -0.000000022 0.000000451 0.000000129 28 6 0.000000081 0.000000622 0.000000153 29 6 0.000000133 0.000000913 0.000000327 30 6 0.000000222 0.000000958 0.000000435 31 6 0.000000221 0.000000743 0.000000400 32 1 0.000000542 -0.000000705 0.000000403 33 1 0.000000610 0.000000240 0.000000635 34 1 -0.000000073 -0.000000066 -0.000000115 35 1 0.000000043 0.000000625 0.000000156 36 1 -0.000000106 -0.000000076 -0.000000142 37 1 -0.000000123 -0.000000582 -0.000000258 38 1 -0.000000224 -0.000001125 -0.000000471 39 1 -0.000000485 -0.000001014 -0.000000686 40 1 -0.000000386 -0.000000468 -0.000000494 41 1 -0.000000072 0.000000242 -0.000000031 42 1 0.000000168 0.000001051 0.000000380 43 1 0.000000323 0.000001162 0.000000550 44 1 0.000000420 0.000000312 0.000000474 45 1 0.000000308 -0.000000024 0.000000256 46 1 -0.000000418 0.000000443 -0.000000319 47 1 -0.000000399 0.000000732 -0.000000251 48 1 -0.000000288 0.000000789 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001618 RMS 0.000000491 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 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -4.96D-11 DEPred=-7.49D-12 R= 6.62D+00 Trust test= 6.62D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.41828472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 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0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 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=-9.530856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977004 7.926782 6.671603 2 9 0 -1.995480 10.816280 2.821805 3 9 0 2.361799 9.384850 -0.060036 4 8 0 1.085299 8.420454 4.463561 5 7 0 1.126566 11.194121 5.091351 6 7 0 2.136210 10.915711 5.946943 7 7 0 2.712304 12.610432 4.572630 8 7 0 -0.491013 7.381819 6.489708 9 7 0 3.766937 4.254389 11.993152 10 6 0 3.059162 11.788217 5.596808 11 6 0 1.491626 12.203735 4.282780 12 6 0 -0.102531 10.427944 5.113344 13 6 0 -0.055459 9.191606 4.176693 14 6 0 -1.349965 8.337165 4.372013 15 6 0 -1.364786 7.114922 3.443282 16 6 0 -1.476350 7.878742 5.801884 17 6 0 -2.193023 7.230535 8.033391 18 6 0 -0.873609 7.014401 7.765434 19 6 0 2.984408 4.723138 11.280979 20 6 0 0.121742 6.432065 8.682923 21 6 0 -0.114288 6.373302 10.060595 22 6 0 0.817902 5.811718 10.914938 23 6 0 2.013771 5.303414 10.398933 24 6 0 2.264799 5.364266 9.025733 25 6 0 1.323487 5.925021 8.179350 26 6 0 0.066497 9.650690 2.727066 27 6 0 1.175799 9.299315 1.962194 28 6 0 1.278332 9.739988 0.654538 29 6 0 0.313167 10.529153 0.055914 30 6 0 -0.798745 10.887113 0.807605 31 6 0 -0.898475 10.445629 2.113507 32 1 0 4.014072 11.838684 6.100902 33 1 0 0.844478 12.606661 3.517214 34 1 0 0.922080 7.982251 5.321111 35 1 0 -2.207825 8.970834 4.138283 36 1 0 -2.743211 7.005230 8.934125 37 1 0 -1.027494 6.784422 10.475256 38 1 0 0.628460 5.772166 11.981179 39 1 0 3.192567 4.970456 8.627348 40 1 0 1.512904 5.967183 7.114056 41 1 0 1.952798 8.684038 2.394466 42 1 0 0.432521 10.852793 -0.970796 43 1 0 -1.588976 11.502859 0.395256 44 1 0 -0.928863 11.082246 4.836455 45 1 0 -0.243771 10.104480 6.143910 46 1 0 -0.480471 6.499501 3.616474 47 1 0 -2.253813 6.508267 3.627324 48 1 0 -1.373894 7.424019 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912590 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649888 4.233975 4.798171 0.000000 5 N 5.478320 3.878244 5.597861 2.844125 0.000000 6 N 5.966891 5.181432 6.203082 3.087255 1.352380 7 N 7.662278 5.333629 5.655867 4.496105 2.188510 8 N 2.551514 5.245232 7.419556 2.769258 4.370996 9 N 9.342702 12.664022 13.174801 9.013435 10.137370 10 C 7.245769 5.847624 6.185658 4.064752 2.084073 11 C 6.630796 4.027330 5.250083 3.809331 1.344015 12 C 4.116623 2.997534 5.824502 2.421399 1.448513 13 C 4.044723 2.870360 4.881634 1.406520 2.498769 14 C 2.846715 2.994302 5.875193 2.438406 3.848746 15 C 3.698705 3.805793 5.595824 2.957752 5.055970 16 C 1.735131 4.216574 7.166719 2.940511 4.274549 17 C 1.718676 6.329077 9.533679 4.990689 5.948553 18 C 2.540309 6.336588 8.793456 4.088602 5.349904 19 C 8.188291 11.553497 12.277534 7.984607 9.145310 20 C 3.985198 7.619493 9.496111 4.762892 6.048656 21 C 4.700395 8.699370 10.845626 6.079196 7.033733 22 C 6.072948 9.922680 11.644782 6.963998 7.935975 23 C 6.758911 10.192088 11.232510 6.768060 7.978595 24 C 6.291654 9.293178 9.936081 5.616486 7.124755 25 C 4.977405 7.977672 8.996443 4.482299 6.110477 26 C 5.272014 2.370511 3.620362 2.359418 3.015919 27 C 6.427142 3.618994 2.345918 2.652814 3.658460 28 C 7.589511 4.071031 1.345600 4.035727 4.671492 29 C 7.833575 3.614200 2.349418 4.946731 5.143872 30 C 6.920611 2.343969 3.605362 4.795836 4.706544 31 C 5.607238 1.357382 4.059424 3.682316 3.678123 32 H 8.031427 6.921886 6.834360 4.789874 3.126075 33 H 6.815803 3.428472 5.047677 4.298592 2.133718 34 H 4.126713 4.773930 5.744286 0.976757 3.226564 35 H 2.845944 2.276813 6.219224 3.354607 4.119406 36 H 2.454164 7.241799 10.612193 6.053617 6.876692 37 H 4.424178 8.704493 11.368462 6.578828 7.285043 38 H 6.770032 10.780644 12.690423 7.983527 8.781539 39 H 7.115364 9.736212 9.779964 5.803464 7.450211 40 H 4.918848 7.365183 7.991788 3.636827 5.617960 41 H 6.570410 4.507546 2.585150 2.259024 3.775760 42 H 8.865251 4.503370 2.589682 5.989544 6.111287 43 H 7.355779 2.554364 4.505760 5.762298 5.433488 44 H 4.185642 2.295044 6.138830 3.358724 2.074193 45 H 3.534316 3.822503 6.767260 2.725058 2.042798 46 H 4.195667 4.643418 5.469960 2.619017 5.176609 47 H 3.435524 4.390281 6.570785 3.937691 5.960500 48 H 4.593132 3.474832 4.882233 3.363347 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436810 6.424548 0.000000 9 N 9.142708 11.224965 7.628817 0.000000 10 C 1.317460 1.358414 5.728643 9.908215 0.000000 11 C 2.200894 1.318890 5.661471 11.305705 2.087221 12 C 2.438189 3.602627 3.365141 10.020844 3.475684 13 C 3.302989 4.416520 2.969019 10.004192 4.296508 14 C 4.613320 5.899415 2.476917 10.046566 5.731516 15 C 5.742063 6.935324 3.180475 10.373885 6.785917 16 C 4.721738 6.437762 1.300356 8.885932 5.991404 17 C 6.056075 8.061166 2.302756 7.749728 7.368504 18 C 5.252251 7.373489 1.381613 6.857546 6.554307 19 C 8.217015 10.357867 6.488714 1.157267 9.068116 20 C 5.625544 7.859882 2.467325 5.383989 6.844042 21 C 6.528426 8.775488 3.729647 4.825813 7.701785 22 C 7.243594 9.488738 4.874540 3.504942 8.308086 23 C 7.164711 9.371567 5.086822 2.591443 8.136702 24 C 6.349332 8.516884 4.253991 3.506254 7.325004 25 C 5.527309 7.722174 2.875684 4.827685 6.637707 26 C 4.031327 4.377953 4.429003 11.343442 4.664813 27 C 4.406058 4.487618 5.191669 11.523254 4.790835 28 C 5.488882 5.064303 6.537641 12.839357 5.638495 29 C 6.178765 5.521621 7.207365 13.921164 6.310882 30 C 5.918410 5.428877 6.683418 13.782414 6.215456 31 C 4.911774 4.875591 5.357620 12.558061 5.440480 32 H 2.098082 2.150770 6.349063 9.607352 1.080977 33 H 3.229778 2.145388 6.157778 12.253274 3.146329 34 H 3.235887 5.018485 1.929499 8.155139 4.373615 35 H 5.091605 6.135389 3.316868 10.938080 6.148666 36 H 6.929925 8.955645 3.345055 7.701091 8.226918 37 H 6.897985 9.097774 4.065624 5.629533 8.095553 38 H 8.071020 10.295188 5.830992 3.486234 9.102823 39 H 6.606551 8.662600 4.894174 3.488737 7.462161 40 H 5.122362 7.213194 2.531144 5.640913 6.211070 41 H 4.199297 4.553880 4.943581 10.726027 4.595102 42 H 7.124720 6.246301 8.280078 14.923847 7.134962 43 H 6.711407 6.097392 7.438470 14.687998 6.981601 44 H 3.264290 3.957658 4.076532 10.949359 4.120785 45 H 2.522142 4.181758 2.755646 9.193637 3.747487 46 H 5.637465 6.960713 3.005673 9.656590 6.664926 47 H 6.639163 7.924162 3.473298 10.550662 7.744962 48 H 6.092324 6.951995 4.187282 11.338654 6.995598 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387867 1.551793 0.000000 14 C 4.799267 2.544999 1.563319 0.000000 15 C 5.895750 3.918993 2.562195 1.535135 0.000000 16 C 5.460964 2.976558 2.526617 1.506870 2.481707 17 C 7.237156 4.808353 4.825878 3.916767 4.665666 18 C 6.682245 4.390948 4.276524 3.673136 4.351133 19 C 10.351933 8.950628 8.926303 8.920863 9.277155 20 C 7.385798 5.362765 5.287020 4.937537 5.489070 21 C 8.363974 6.396527 6.524309 6.143584 6.775145 22 C 9.235654 7.470960 7.588831 7.340804 7.892282 23 C 9.235496 7.660091 7.623387 7.539372 7.942122 24 C 8.358931 6.822893 6.598888 6.600133 6.884943 25 C 7.391466 5.631184 5.347274 5.240381 5.574317 26 C 3.311990 2.515356 1.525467 2.537236 2.998609 27 C 3.731021 3.582969 2.536060 3.621110 3.663300 28 C 4.390864 4.718157 3.805955 4.763977 4.653400 29 C 4.696742 5.075494 4.348072 5.118547 5.093796 30 C 4.365333 4.385765 3.844212 4.417135 4.636445 31 C 3.675496 3.103685 2.557339 3.122549 3.616539 32 H 3.130745 4.462273 5.222134 6.634952 7.636032 33 H 1.080389 2.862038 3.592687 4.875947 5.919925 34 H 4.384455 2.659776 1.930755 2.487758 3.083546 35 H 4.915126 2.739740 2.164000 1.091829 2.153636 36 H 8.160472 5.769448 5.885356 4.952580 5.662283 37 H 8.605910 6.548353 6.812584 6.305916 7.047813 38 H 10.068539 8.329333 8.548119 8.269994 8.869708 39 H 8.607485 7.279429 6.940902 7.076525 7.227914 40 H 6.849172 5.148871 4.635167 4.618618 4.803435 41 H 4.020781 3.828561 2.732591 3.865133 3.816871 42 H 5.526917 6.122379 5.430866 6.168569 6.056903 43 H 5.009409 5.062145 4.689651 5.088550 5.347403 44 H 2.724529 1.089771 2.184637 2.815759 4.227365 45 H 3.298830 1.089333 2.176866 2.736181 4.181809 46 H 6.072184 4.220915 2.782429 2.168840 1.091215 47 H 6.848086 4.711702 3.512104 2.171720 1.091911 48 H 5.883357 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717858 3.027466 2.501069 3.716758 1.398980 22 C 5.973233 4.402503 3.771874 2.452089 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792547 24 C 5.541840 4.933547 3.763098 2.452553 2.418761 25 C 4.160344 3.753867 2.487028 3.717968 1.398167 26 C 3.869714 6.254572 5.763590 10.293902 6.770143 27 C 4.878026 7.244876 6.564944 10.538131 7.382435 28 C 6.127616 8.532006 7.913565 11.874372 8.759852 29 C 6.575957 8.988993 8.555618 12.916943 9.552384 30 C 5.869606 8.217454 7.963347 12.727859 9.094800 31 C 4.530670 6.859862 6.611976 11.483302 7.765743 32 H 6.776082 7.968537 7.066385 8.861400 7.144830 33 H 5.741008 7.650163 7.229977 11.269662 8.082854 34 H 2.448331 4.198262 3.183700 7.098947 3.787532 35 H 2.120210 4.266231 4.331742 9.798996 5.703155 36 H 3.489827 1.079255 2.204843 6.597067 2.932503 37 H 4.820728 2.742295 2.723914 4.581860 2.158091 38 H 6.859415 5.066818 4.644553 2.672308 3.401577 39 H 6.183864 5.870718 4.631890 2.673248 3.401376 40 H 3.783054 4.021832 2.686337 4.590884 2.147741 41 H 4.900822 7.148285 6.294725 9.783816 6.925954 42 H 7.639238 10.054333 9.631248 13.935236 10.622321 43 H 6.509880 8.772612 8.658956 13.615411 9.865340 44 H 3.390314 5.162767 5.012916 9.863256 6.125623 45 H 2.567127 3.953388 3.546071 8.109837 4.479600 46 H 2.769494 4.793371 4.199232 8.596831 5.102560 47 H 2.685398 4.465287 4.391479 9.444791 5.586425 48 H 3.436861 5.699106 5.407452 10.257610 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034589 9.074336 9.030406 7.929639 6.722205 27 C 8.706892 9.614731 9.372726 8.158683 7.075358 28 C 10.087015 10.996322 10.732068 9.497208 8.436753 29 C 10.841930 11.850204 11.712320 10.532927 9.391963 30 C 10.317985 11.425033 11.449084 10.364592 9.136129 31 C 8.964096 10.093774 10.177025 9.143600 7.884635 32 H 7.911569 8.349537 8.073663 7.316603 6.821335 33 H 9.087895 10.044813 10.102610 9.209418 8.161450 34 H 5.111310 6.001081 5.843992 4.730852 3.544411 35 H 6.797342 8.065860 8.394497 7.543134 6.170686 36 H 2.929080 4.246131 5.260297 5.270799 4.274877 37 H 1.083932 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867489 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082824 41 H 8.269334 9.062928 8.689294 7.422394 6.439960 42 H 11.918743 12.916332 12.750165 11.550401 10.430816 43 H 11.041098 12.200240 12.307984 11.270272 10.009337 44 H 7.080206 8.232715 8.543720 7.774626 6.545608 45 H 5.410996 6.505203 6.800878 6.088304 4.905832 46 H 6.455751 7.444891 7.324864 6.171333 4.940054 47 H 6.781059 7.939140 8.094358 7.132279 5.818779 48 H 7.837392 8.942177 8.944704 7.837455 6.554463 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635019 5.624330 6.446059 7.207874 7.217180 33 H 3.157111 3.669659 4.074427 4.071723 3.605414 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761572 4.036356 4.988122 5.044749 4.092804 36 H 7.308933 8.320413 9.602253 10.029063 9.213593 37 H 8.333473 9.146115 10.511837 11.152716 10.504660 38 H 10.049745 10.635808 12.019099 12.842908 12.371272 39 H 8.154155 8.199430 9.485696 10.614119 10.587058 40 H 5.908131 6.144789 7.484280 8.489305 8.325909 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736716 3.983694 4.915465 4.970123 4.035671 45 H 3.460783 4.488899 5.708140 6.128150 5.421869 46 H 3.319671 3.649497 4.729398 5.435580 5.219404 47 H 4.008631 4.724917 5.635381 5.959183 5.407618 48 H 2.672430 3.194766 3.928539 4.238830 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478661 0.000000 33 H 3.111003 4.160716 0.000000 34 H 4.435242 5.004055 4.964397 0.000000 35 H 2.826505 7.126601 4.787642 3.488937 0.000000 36 H 7.858767 8.777830 8.578488 5.238587 5.210599 37 H 9.129071 8.372451 9.263752 5.639224 6.806674 38 H 11.024688 9.101795 10.880979 7.023333 8.932358 39 H 9.441625 7.364127 9.483598 5.015698 8.082015 40 H 7.132792 6.461954 7.580682 2.761200 5.632137 41 H 3.363317 5.285671 4.227991 3.181216 4.520391 42 H 3.383823 7.988016 4.836114 6.933093 6.051106 43 H 2.132349 8.003832 4.109343 6.554703 4.561181 44 H 2.796543 5.157870 2.684954 3.642917 2.565394 45 H 4.097459 4.597667 3.787444 2.557355 3.027409 46 H 4.243296 7.408116 6.250019 2.659226 3.059987 47 H 4.430733 8.591758 6.841194 3.889452 2.515438 48 H 3.071872 7.889232 5.747724 3.759633 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316793 0.000000 38 H 4.708838 2.456552 0.000000 39 H 6.282347 4.951178 4.297159 0.000000 40 H 4.743913 4.291756 4.950673 2.470787 0.000000 41 H 8.224235 8.819856 10.106332 7.360471 5.463455 42 H 11.090377 12.235007 13.914195 11.590691 9.507957 43 H 9.719732 11.143847 13.114552 11.545683 9.241626 44 H 6.058449 7.090634 9.037106 8.289212 6.108482 45 H 4.861877 5.513399 7.321437 6.658385 4.598295 46 H 5.801135 6.886459 8.469182 6.398285 4.060787 47 H 5.352441 6.962349 8.867708 7.551699 5.161224 48 H 6.692332 8.111158 9.929692 8.105093 5.719150 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474224 5.969102 4.509647 0.000000 45 H 4.571751 7.185846 6.067295 1.770541 0.000000 46 H 3.490888 6.389659 6.052984 4.763503 4.409063 47 H 4.893821 6.872699 5.986169 4.913122 4.827651 48 H 3.557321 5.134217 4.548548 4.419582 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724437 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4755091592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000005 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1331 709. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000245 0.000000366 0.000000050 2 9 0.000000296 0.000000829 0.000000465 3 9 -0.000000043 0.000000571 0.000000076 4 8 -0.000000025 0.000000042 -0.000000069 5 7 0.000000616 0.000000078 0.000000311 6 7 0.000000499 -0.000000526 0.000000496 7 7 0.000000336 -0.000000229 0.000000538 8 7 -0.000000147 -0.000000077 -0.000000036 9 7 -0.000000452 -0.000001669 -0.000000789 10 6 0.000000493 -0.000000578 0.000000390 11 6 0.000000637 0.000000146 0.000000533 12 6 0.000000300 0.000000118 0.000000316 13 6 0.000000034 0.000000129 0.000000156 14 6 -0.000000034 0.000000534 -0.000000055 15 6 -0.000000336 0.000000616 -0.000000184 16 6 0.000000061 0.000000187 0.000000059 17 6 -0.000000034 -0.000000012 -0.000000160 18 6 -0.000000105 -0.000000186 -0.000000265 19 6 -0.000000517 -0.000001368 -0.000000790 20 6 -0.000000268 -0.000000479 -0.000000379 21 6 -0.000000233 -0.000000691 -0.000000436 22 6 -0.000000322 -0.000000984 -0.000000457 23 6 -0.000000249 -0.000001153 -0.000000579 24 6 -0.000000385 -0.000000898 -0.000000566 25 6 -0.000000423 -0.000000541 -0.000000468 26 6 0.000000097 0.000000518 0.000000190 27 6 0.000000066 0.000000415 0.000000063 28 6 0.000000015 0.000000657 0.000000164 29 6 0.000000155 0.000000890 0.000000346 30 6 0.000000245 0.000000959 0.000000446 31 6 0.000000152 0.000000815 0.000000299 32 1 0.000000626 -0.000000742 0.000000450 33 1 0.000000642 0.000000228 0.000000734 34 1 -0.000000139 -0.000000068 -0.000000108 35 1 0.000000023 0.000000667 0.000000158 36 1 -0.000000155 -0.000000050 -0.000000154 37 1 -0.000000108 -0.000000650 -0.000000237 38 1 -0.000000250 -0.000001157 -0.000000439 39 1 -0.000000463 -0.000000976 -0.000000688 40 1 -0.000000349 -0.000000458 -0.000000428 41 1 -0.000000087 0.000000232 -0.000000026 42 1 0.000000170 0.000001049 0.000000387 43 1 0.000000332 0.000001160 0.000000572 44 1 0.000000370 0.000000332 0.000000455 45 1 0.000000265 -0.000000023 0.000000331 46 1 -0.000000375 0.000000439 -0.000000293 47 1 -0.000000396 0.000000740 -0.000000241 48 1 -0.000000289 0.000000796 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001669 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000057 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 2.27D-11 DEPred=-9.53D-12 R=-2.39D+00 Trust test=-2.39D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-7.31949698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.183416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977010 7.926765 6.671597 2 9 0 -1.995464 10.816299 2.821822 3 9 0 2.361782 9.384835 -0.060049 4 8 0 1.085298 8.420432 4.463551 5 7 0 1.126586 11.194110 5.091341 6 7 0 2.136258 10.915680 5.946894 7 7 0 2.712301 12.610444 4.572612 8 7 0 -0.491014 7.381821 6.489712 9 7 0 3.766934 4.254419 11.993175 10 6 0 3.059195 11.788200 5.596755 11 6 0 1.491615 12.203750 4.282789 12 6 0 -0.102509 10.427931 5.113350 13 6 0 -0.055453 9.191597 4.176692 14 6 0 -1.349966 8.337168 4.372015 15 6 0 -1.364803 7.114929 3.443280 16 6 0 -1.476351 7.878740 5.801885 17 6 0 -2.193032 7.230518 8.033384 18 6 0 -0.873615 7.014394 7.765434 19 6 0 2.984404 4.723161 11.280998 20 6 0 0.121736 6.432064 8.682927 21 6 0 -0.114322 6.373251 10.060593 22 6 0 0.817869 5.811675 10.914940 23 6 0 2.013767 5.303429 10.398947 24 6 0 2.264823 5.364330 9.025754 25 6 0 1.323510 5.925076 8.179367 26 6 0 0.066500 9.650688 2.727067 27 6 0 1.175793 9.299304 1.962188 28 6 0 1.278324 9.739981 0.654533 29 6 0 0.313164 10.529158 0.055918 30 6 0 -0.798741 10.887127 0.807616 31 6 0 -0.898468 10.445639 2.113517 32 1 0 4.014120 11.838657 6.100821 33 1 0 0.844441 12.606696 3.517255 34 1 0 0.922081 7.982235 5.321104 35 1 0 -2.207821 8.970846 4.138291 36 1 0 -2.743224 7.005207 8.934115 37 1 0 -1.027552 6.784325 10.475247 38 1 0 0.628403 5.772084 11.981176 39 1 0 3.192615 4.970565 8.627378 40 1 0 1.512950 5.967275 7.114079 41 1 0 1.952789 8.684017 2.394452 42 1 0 0.432515 10.852801 -0.970792 43 1 0 -1.588968 11.502883 0.395275 44 1 0 -0.928845 11.082234 4.836477 45 1 0 -0.243735 10.104462 6.143917 46 1 0 -0.480493 6.499499 3.616465 47 1 0 -2.253835 6.508282 3.627323 48 1 0 -1.373913 7.424029 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912596 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649895 4.233975 4.798171 0.000000 5 N 5.478344 3.878229 5.597857 2.844137 0.000000 6 N 5.966935 5.181417 6.203041 3.087246 1.352380 7 N 7.662301 5.333599 5.655879 4.496136 2.188510 8 N 2.551514 5.245228 7.419561 2.769259 4.370997 9 N 9.342703 12.664012 13.174818 9.013438 10.137359 10 C 7.245808 5.847599 6.185627 4.064761 2.084073 11 C 6.630808 4.027303 5.250116 3.809366 1.344015 12 C 4.116640 2.997533 5.824503 2.421400 1.448513 13 C 4.044730 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994304 5.875192 2.438405 3.848747 15 C 3.698692 3.805796 5.595822 2.957750 5.055971 16 C 1.735132 4.216575 7.166719 2.940513 4.274556 17 C 1.718676 6.329079 9.533682 4.990696 5.948575 18 C 2.540310 6.336586 8.793462 4.088608 5.349916 19 C 8.188292 11.553487 12.277549 7.984610 9.145300 20 C 3.985199 7.619488 9.496120 4.762898 6.048661 21 C 4.700392 8.699377 10.845650 6.079220 7.033775 22 C 6.072946 9.922684 11.644807 6.964019 7.936008 23 C 6.758912 10.192080 11.232524 6.768064 7.978590 24 C 6.291657 9.293158 9.936080 5.616470 7.124712 25 C 4.977409 7.977652 8.996439 4.482280 6.110433 26 C 5.272018 2.370511 3.620362 2.359419 3.015912 27 C 6.427143 3.618994 2.345918 2.652814 3.658457 28 C 7.589511 4.071031 1.345600 4.035726 4.671486 29 C 7.833575 3.614200 2.349418 4.946731 5.143861 30 C 6.920612 2.343969 3.605362 4.795836 4.706530 31 C 5.607242 1.357382 4.059424 3.682316 3.678110 32 H 8.031475 6.921861 6.834309 4.789876 3.126075 33 H 6.815799 3.428442 5.047754 4.298639 2.133718 34 H 4.126721 4.773929 5.744287 0.976756 3.226570 35 H 2.845944 2.276814 6.219222 3.354606 4.119403 36 H 2.454162 7.241801 10.612196 6.053625 6.876717 37 H 4.424173 8.704514 11.368496 6.578865 7.285119 38 H 6.770028 10.780656 12.690456 7.983557 8.781593 39 H 7.115369 9.736183 9.779952 5.803432 7.450137 40 H 4.918855 7.365152 7.991767 3.636779 5.617877 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865250 4.503370 2.589682 5.989543 6.111275 43 H 7.355780 2.554363 4.505760 5.762298 5.433472 44 H 4.185646 2.295045 6.138840 3.358725 2.074191 45 H 3.534346 3.822509 6.767258 2.725053 2.042800 46 H 4.195654 4.643420 5.469959 2.619015 5.176614 47 H 3.435503 4.390284 6.570784 3.937690 5.960501 48 H 4.593120 3.474836 4.882230 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436819 6.424562 0.000000 9 N 9.142702 11.224979 7.628818 0.000000 10 C 1.317460 1.358414 5.728658 9.908226 0.000000 11 C 2.200894 1.318890 5.661477 11.305706 2.087221 12 C 2.438190 3.602626 3.365129 10.020820 3.475684 13 C 3.302979 4.416529 2.969017 10.004188 4.296505 14 C 4.613320 5.899419 2.476918 10.046570 5.731519 15 C 5.742057 6.935334 3.180485 10.373907 6.785917 16 C 4.721755 6.437775 1.300355 8.885933 5.991421 17 C 6.056121 8.061194 2.302756 7.749729 7.368549 18 C 5.252280 7.373512 1.381613 6.857546 6.554341 19 C 8.217013 10.357882 6.488716 1.157267 9.068131 20 C 5.625565 7.859905 2.467326 5.383989 6.844072 21 C 6.528498 8.775552 3.729652 4.825812 7.701865 22 C 7.243652 9.488797 4.874544 3.504942 8.308158 23 C 7.164715 9.371585 5.086823 2.591443 8.136721 24 C 6.349283 8.516859 4.253989 3.506255 7.324969 25 C 5.527261 7.722148 2.875680 4.827685 6.637673 26 C 4.031302 4.377952 4.429004 11.343442 4.664793 27 C 4.406024 4.487630 5.191672 11.523262 4.790812 28 C 5.488844 5.064306 6.537644 12.839368 5.638462 29 C 6.178728 5.521607 7.207367 13.921170 6.310844 30 C 5.918379 5.428851 6.683418 13.782414 6.215420 31 C 4.911750 4.875570 5.357619 12.558058 5.440451 32 H 2.098082 2.150770 6.349083 9.607372 1.080977 33 H 3.229779 2.145388 6.157780 12.253273 3.146329 34 H 3.235883 5.018511 1.929502 8.155141 4.373626 35 H 5.091605 6.135382 3.316867 10.938079 6.148663 36 H 6.929980 8.955676 3.345055 7.701093 8.226971 37 H 6.898099 9.097872 4.065632 5.629531 8.095675 38 H 8.071106 10.295272 5.830997 3.486234 9.102924 39 H 6.606457 8.662540 4.894170 3.488738 7.462080 40 H 5.122259 7.213126 2.531136 5.640913 6.210983 41 H 4.199265 4.553907 4.943585 10.726040 4.595087 42 H 7.124681 6.246284 8.280080 14.923855 7.134920 43 H 6.711378 6.097356 7.438469 14.687995 6.981562 44 H 3.264295 3.957650 4.076511 10.949325 4.120785 45 H 2.522154 4.181758 2.755629 9.193600 3.747493 46 H 5.637458 6.960733 3.005686 9.656619 6.664930 47 H 6.639162 7.924169 3.473309 10.550688 7.744965 48 H 6.092311 6.952000 4.187291 11.338676 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387882 1.551793 0.000000 14 C 4.799271 2.544998 1.563318 0.000000 15 C 5.895762 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976558 2.526618 1.506870 2.481707 17 C 7.237170 4.808362 4.825883 3.916766 4.665660 18 C 6.682256 4.390944 4.276526 3.673137 4.351137 19 C 10.351935 8.950605 8.926299 8.920866 9.277176 20 C 7.385807 5.362754 5.287020 4.937539 5.489081 21 C 8.364017 6.396545 6.524326 6.143590 6.775148 22 C 9.235691 7.470968 7.588844 7.340810 7.892290 23 C 9.235501 7.660071 7.623384 7.539376 7.942140 24 C 8.358902 6.822846 6.598868 6.600133 6.884970 25 C 7.391436 5.631136 5.347252 5.240380 5.574343 26 C 3.312001 2.515356 1.525467 2.537235 2.998610 27 C 3.731051 3.582970 2.536060 3.621109 3.663299 28 C 4.390887 4.718159 3.805955 4.763976 4.653400 29 C 4.696749 5.075495 4.348072 5.118546 5.093796 30 C 4.365324 4.385766 3.844213 4.417135 4.636446 31 C 3.675486 3.103685 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222128 6.634954 7.636029 33 H 1.080389 2.862036 3.592710 4.875952 5.919944 34 H 4.384479 2.659770 1.930754 2.487759 3.083550 35 H 4.915117 2.739740 2.163999 1.091829 2.153636 36 H 8.160487 5.769459 5.885362 4.952579 5.662274 37 H 8.605981 6.548398 6.812615 6.305926 7.047808 38 H 10.068596 8.329356 8.548140 8.270001 8.869711 39 H 8.607429 7.279360 6.940870 7.076523 7.227948 40 H 6.849108 5.148794 4.635125 4.618614 4.803472 41 H 4.020823 3.828562 2.732591 3.865132 3.816869 42 H 5.526922 6.122381 5.430866 6.168569 6.056903 43 H 5.009389 5.062145 4.689651 5.088550 5.347404 44 H 2.724517 1.089772 2.184636 2.815751 4.227360 45 H 3.298826 1.089333 2.176866 2.736185 4.181811 46 H 6.072205 4.220914 2.782428 2.168840 1.091215 47 H 6.848094 4.711701 3.512103 2.171720 1.091911 48 H 5.883368 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717861 3.027460 2.501068 3.716758 1.398980 22 C 5.973235 4.402499 3.771874 2.452089 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160342 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254575 5.763593 10.293902 6.770145 27 C 4.878027 7.244880 6.564949 10.538140 7.382441 28 C 6.127617 8.532008 7.913570 11.874382 8.759859 29 C 6.575958 8.988994 8.555621 12.916948 9.552388 30 C 5.869606 8.217455 7.963348 12.727859 9.094800 31 C 4.530671 6.859864 6.611976 11.483299 7.765742 32 H 6.776103 7.968594 7.066428 8.861424 7.144871 33 H 5.741008 7.650161 7.229978 11.269661 8.082855 34 H 2.448334 4.198270 3.183707 7.098949 3.787537 35 H 2.120210 4.266229 4.331741 9.798995 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820734 2.742284 2.723915 4.581859 2.158092 38 H 6.859419 5.066812 4.644552 2.672308 3.401577 39 H 6.183861 5.870725 4.631890 2.673248 3.401376 40 H 3.783051 4.021841 2.686338 4.590884 2.147741 41 H 4.900823 7.148289 6.294731 9.783829 6.925963 42 H 7.639239 10.054334 9.631251 13.935243 10.622326 43 H 6.509880 8.772612 8.658956 13.615408 9.865338 44 H 3.390302 5.162762 5.012900 9.863224 6.125601 45 H 2.567131 3.953403 3.546066 8.109802 4.479581 46 H 2.769495 4.793365 4.199239 8.596857 5.102574 47 H 2.685397 4.465277 4.391483 9.444815 5.586437 48 H 3.436861 5.699100 5.407456 10.257631 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034606 9.074351 9.030408 7.929625 6.722189 27 C 8.706914 9.614751 9.372734 8.158675 7.075348 28 C 10.087036 10.996343 10.732078 9.497202 8.436745 29 C 10.841948 11.850221 11.712325 10.532920 9.391954 30 C 10.317998 11.425045 11.449084 10.364580 9.136116 31 C 8.964109 10.093785 10.177023 9.143585 7.884618 32 H 7.911668 8.349627 8.073692 7.316569 6.821303 33 H 9.087922 10.044837 10.102610 9.209393 8.161423 34 H 5.111332 6.001100 5.843995 4.730837 3.544392 35 H 6.797345 8.065862 8.394497 7.543130 6.170681 36 H 2.929070 4.246124 5.260300 5.270808 4.274886 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269359 9.062952 8.689306 7.422389 6.439952 42 H 11.918761 12.916350 12.750172 11.550395 10.430808 43 H 11.041109 12.200249 12.307981 11.270258 10.009323 44 H 7.080209 8.232711 8.543690 7.774573 6.545555 45 H 5.411010 6.505204 6.800847 6.088243 4.905770 46 H 6.455758 7.444903 7.324888 6.171368 4.940087 47 H 6.781055 7.939142 8.094380 7.132317 5.818816 48 H 7.837396 8.942186 8.944722 7.837480 6.554486 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634992 5.624295 6.446012 7.207823 7.217136 33 H 3.157147 3.669723 4.074492 4.071766 3.605427 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036354 4.988120 5.044747 4.092803 36 H 7.308937 8.320417 9.602255 10.029063 9.213593 37 H 8.333503 9.146148 10.511869 11.152745 10.504686 38 H 10.049768 10.635837 12.019128 12.842932 12.371291 39 H 8.154129 8.199410 9.485679 10.614101 10.587035 40 H 5.908098 6.144760 7.484256 8.489282 8.325883 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983701 4.915475 4.970133 4.035680 45 H 3.460783 4.488897 5.708139 6.128151 5.421873 46 H 3.319672 3.649497 4.729398 5.435581 5.219406 47 H 4.008632 4.724916 5.635380 5.959183 5.407619 48 H 2.672431 3.194765 3.928538 4.238829 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478628 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004064 4.964427 0.000000 35 H 2.826505 7.126599 4.787629 3.488938 0.000000 36 H 7.858769 8.777898 8.578484 5.238597 5.210597 37 H 9.129097 8.372595 9.263801 5.639260 6.806682 38 H 11.024706 9.101921 10.881018 7.023359 8.932362 39 H 9.441599 7.364038 9.483553 5.015669 8.082009 40 H 7.132762 6.461862 7.580630 2.761150 5.632130 41 H 3.363317 5.285642 4.228065 3.181217 4.520389 42 H 3.383823 7.987961 4.836155 6.933093 6.051104 43 H 2.132349 8.003786 4.109336 6.554703 4.561180 44 H 2.796549 5.157872 2.684934 3.642909 2.565386 45 H 4.097463 4.597676 3.787434 2.557342 3.027417 46 H 4.243298 7.408116 6.250052 2.659232 3.059987 47 H 4.430735 8.591760 6.841205 3.889456 2.515438 48 H 3.071874 7.889219 5.747748 3.759637 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.708826 2.456551 0.000000 39 H 6.282359 4.951177 4.297159 0.000000 40 H 4.743928 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819892 10.106365 7.360453 5.463425 42 H 11.090378 12.235036 13.914220 11.590675 9.507936 43 H 9.719732 11.143869 13.114568 11.545659 9.241601 44 H 6.058445 7.090663 9.037115 8.289142 6.108407 45 H 4.861895 5.513447 7.321456 6.658302 4.598203 46 H 5.801128 6.886457 8.469189 6.398329 4.060835 47 H 5.352427 6.962329 8.867701 7.551750 5.161281 48 H 6.692324 8.111156 9.929697 8.105125 5.719182 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969113 4.509654 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490887 6.389660 6.052986 4.763497 4.409061 47 H 4.893820 6.872699 5.986170 4.913114 4.827655 48 H 3.557319 5.134217 4.548551 4.419580 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751294168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000011 -0.000014 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3158 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 0.000000360 -0.000000027 2 9 0.000000289 0.000000827 0.000000456 3 9 -0.000000075 0.000000593 0.000000084 4 8 -0.000000069 0.000000035 -0.000000024 5 7 0.000000201 -0.000000187 0.000000472 6 7 0.000000416 -0.000000281 0.000000191 7 7 0.000000885 -0.000000276 0.000000610 8 7 -0.000000168 -0.000000050 -0.000000063 9 7 -0.000000507 -0.000001651 -0.000000848 10 6 0.000000576 -0.000000399 0.000000531 11 6 0.000000624 -0.000000057 0.000000650 12 6 0.000000240 0.000000072 0.000000350 13 6 0.000000141 0.000000496 0.000000087 14 6 -0.000000101 0.000000374 0.000000048 15 6 -0.000000245 0.000000619 -0.000000168 16 6 -0.000000212 0.000000271 -0.000000089 17 6 -0.000000153 -0.000000041 -0.000000084 18 6 -0.000000150 -0.000000125 -0.000000366 19 6 -0.000000384 -0.000001427 -0.000000685 20 6 -0.000000229 -0.000000528 -0.000000285 21 6 -0.000000160 -0.000000685 -0.000000329 22 6 -0.000000182 -0.000001017 -0.000000477 23 6 -0.000000490 -0.000001043 -0.000000592 24 6 -0.000000434 -0.000000905 -0.000000619 25 6 -0.000000317 -0.000000668 -0.000000442 26 6 0.000000092 0.000000457 0.000000222 27 6 -0.000000018 0.000000457 0.000000104 28 6 0.000000054 0.000000623 0.000000181 29 6 0.000000154 0.000000907 0.000000334 30 6 0.000000256 0.000000959 0.000000384 31 6 0.000000207 0.000000729 0.000000439 32 1 0.000000529 -0.000000693 0.000000388 33 1 0.000000573 0.000000246 0.000000593 34 1 -0.000000056 -0.000000094 -0.000000090 35 1 0.000000003 0.000000641 0.000000153 36 1 -0.000000111 -0.000000085 -0.000000136 37 1 -0.000000137 -0.000000567 -0.000000244 38 1 -0.000000219 -0.000001122 -0.000000494 39 1 -0.000000492 -0.000001018 -0.000000679 40 1 -0.000000386 -0.000000469 -0.000000481 41 1 -0.000000073 0.000000246 -0.000000028 42 1 0.000000160 0.000001053 0.000000389 43 1 0.000000312 0.000001167 0.000000547 44 1 0.000000431 0.000000313 0.000000473 45 1 0.000000331 -0.000000023 0.000000245 46 1 -0.000000433 0.000000447 -0.000000323 47 1 -0.000000418 0.000000722 -0.000000245 48 1 -0.000000287 0.000000796 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001651 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000038 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 1.36D-11 DEPred=-3.18D-11 R=-4.29D-01 Trust test=-4.29D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.73529187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979431D-03 Quartic linear search produced a step of -0.70164. Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 0.00000 -0.00000 2.55563 R8 2.53982 0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 -0.00000 0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 0.00000 -0.00000 2.88272 R23 2.90098 0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 0.00000 -0.00000 2.84757 R25 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11179 0.00000 -0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 -0.00000 0.00000 1.79111 A7 1.78787 -0.00000 -0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 -0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 -0.00000 0.00000 1.92924 A13 2.14570 -0.00000 -0.00000 0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 -0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 -0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 -0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 -0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 0.00000 -0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 -0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 -0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 0.00000 -0.00000 1.89518 A38 1.88832 0.00000 -0.00000 0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 -0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 -0.00000 0.00000 2.14093 A41 2.15871 -0.00000 -0.00000 0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 -0.00000 0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 -0.00000 0.00000 2.10984 A44 2.24489 -0.00000 -0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 -0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 -0.00000 0.00000 2.11269 A49 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 -0.00000 0.00000 -0.00000 2.10768 A52 2.09779 -0.00000 -0.00000 0.00000 -0.00000 2.09779 A53 2.07758 0.00000 0.00000 -0.00000 0.00000 2.07758 A54 2.08974 -0.00000 -0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A59 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 -0.00000 -0.00000 0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 -0.00000 0.00000 -0.00000 2.08354 A65 2.09239 0.00000 0.00000 -0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 -0.00000 0.00000 2.10566 A67 2.13536 -0.00000 -0.00000 0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A70 2.09030 0.00000 -0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 0.00000 0.00000 -0.00000 0.00000 2.06857 A73 2.07449 -0.00000 -0.00000 0.00000 -0.00000 2.07449 A74 2.14012 0.00000 -0.00000 -0.00000 -0.00000 2.14012 A75 2.06173 -0.00000 0.00000 0.00000 0.00000 2.06173 A76 2.09892 0.00000 0.00000 -0.00000 0.00000 2.09892 A77 2.12254 -0.00000 -0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 -0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 -0.00000 -0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 0.00000 -0.00000 0.00000 2.08123 A81 2.07825 0.00000 0.00000 -0.00000 0.00000 2.07825 A82 2.05345 -0.00000 -0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 -0.00000 0.00000 3.14235 D1 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D2 3.11358 0.00000 0.00000 -0.00000 0.00000 3.11359 D3 0.00692 -0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 -0.00000 0.00000 -3.11407 D5 1.25993 0.00000 0.00001 -0.00000 0.00001 1.25994 D6 -0.84858 -0.00000 0.00001 -0.00000 0.00001 -0.84857 D7 -2.94678 -0.00000 0.00001 0.00000 0.00001 -2.94677 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 0.00000 -0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D11 -3.13520 -0.00000 -0.00000 -0.00000 -0.00000 -3.13520 D12 -3.11484 0.00000 0.00000 0.00000 0.00000 -3.11483 D13 0.03518 -0.00000 0.00000 0.00000 0.00000 0.03518 D14 -1.56591 -0.00000 -0.00002 -0.00000 -0.00002 -1.56593 D15 2.57479 -0.00000 -0.00002 -0.00000 -0.00002 2.57477 D16 0.53459 -0.00000 -0.00002 -0.00000 -0.00002 0.53457 D17 1.54401 -0.00000 -0.00002 -0.00001 -0.00003 1.54398 D18 -0.59848 -0.00000 -0.00002 -0.00001 -0.00003 -0.59851 D19 -2.63868 -0.00000 -0.00002 -0.00001 -0.00003 -2.63871 D20 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D21 3.13438 -0.00000 -0.00000 0.00000 -0.00000 3.13438 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13543 0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00179 -0.00000 0.00000 0.00000 0.00000 0.00179 D25 3.13458 -0.00000 0.00000 -0.00000 0.00000 3.13458 D26 -0.00713 -0.00000 0.00000 -0.00000 0.00000 -0.00713 D27 -3.12026 -0.00000 -0.00000 0.00000 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D100 0.00407 0.00000 -0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 -0.00000 0.00000 -3.12619 D102 0.01442 -0.00000 0.00000 -0.00000 0.00000 0.01442 D103 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D105 -0.01244 -0.00000 -0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 -0.00000 0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00006 D111 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D115 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.014611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977007 7.926768 6.671597 2 9 0 -1.995476 10.816290 2.821813 3 9 0 2.361786 9.384846 -0.060046 4 8 0 1.085298 8.420447 4.463555 5 7 0 1.126575 11.194113 5.091351 6 7 0 2.136224 10.915695 5.946936 7 7 0 2.712313 12.610424 4.572629 8 7 0 -0.491012 7.381820 6.489708 9 7 0 3.766937 4.254412 11.993165 10 6 0 3.059175 11.788202 5.596799 11 6 0 1.491632 12.203731 4.282784 12 6 0 -0.102523 10.427939 5.113346 13 6 0 -0.055458 9.191604 4.176691 14 6 0 -1.349965 8.337166 4.372012 15 6 0 -1.364791 7.114925 3.443279 16 6 0 -1.476351 7.878740 5.801883 17 6 0 -2.193027 7.230522 8.033384 18 6 0 -0.873611 7.014396 7.765432 19 6 0 2.984408 4.723155 11.280989 20 6 0 0.121740 6.432065 8.682923 21 6 0 -0.114300 6.373287 10.060593 22 6 0 0.817891 5.811709 10.914939 23 6 0 2.013771 5.303426 10.398940 24 6 0 2.264809 5.364292 9.025742 25 6 0 1.323496 5.925041 8.179356 26 6 0 0.066496 9.650692 2.727065 27 6 0 1.175793 9.299313 1.962189 28 6 0 1.278324 9.739988 0.654533 29 6 0 0.313160 10.529158 0.055915 30 6 0 -0.798747 10.887123 0.807610 31 6 0 -0.898475 10.445636 2.113511 32 1 0 4.014089 11.838663 6.100888 33 1 0 0.844480 12.606664 3.517225 34 1 0 0.922081 7.982245 5.321105 35 1 0 -2.207824 8.970837 4.138284 36 1 0 -2.743217 7.005212 8.934116 37 1 0 -1.027515 6.784391 10.475251 38 1 0 0.628440 5.772145 11.981178 39 1 0 3.192586 4.970498 8.627362 40 1 0 1.512922 5.967214 7.114065 41 1 0 1.952791 8.684030 2.394456 42 1 0 0.432512 10.852800 -0.970795 43 1 0 -1.588977 11.502873 0.395265 44 1 0 -0.928855 11.082244 4.836463 45 1 0 -0.243761 10.104471 6.143912 46 1 0 -0.480478 6.499501 3.616468 47 1 0 -2.253819 6.508272 3.627321 48 1 0 -1.373899 7.424023 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912593 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649892 4.233975 4.798171 0.000000 5 N 5.478331 3.878241 5.597864 2.844126 0.000000 6 N 5.966905 5.181430 6.203080 3.087252 1.352380 7 N 7.662288 5.333624 5.655873 4.496107 2.188510 8 N 2.551514 5.245230 7.419558 2.769259 4.370991 9 N 9.342702 12.664017 13.174813 9.013438 10.137356 10 C 7.245782 5.847620 6.185658 4.064751 2.084073 11 C 6.630805 4.027325 5.250091 3.809334 1.344015 12 C 4.116632 2.997534 5.824504 2.421399 1.448513 13 C 4.044727 2.870360 4.881634 1.406520 2.498769 14 C 2.846714 2.994304 5.875191 2.438406 3.848747 15 C 3.698699 3.805797 5.595820 2.957751 5.055969 16 C 1.735131 4.216575 7.166718 2.940512 4.274550 17 C 1.718676 6.329078 9.533680 4.990694 5.948561 18 C 2.540310 6.336587 8.793459 4.088606 5.349905 19 C 8.188291 11.553492 12.277544 7.984610 9.145297 20 C 3.985198 7.619491 9.496117 4.762896 6.048652 21 C 4.700393 8.699370 10.845636 6.079206 7.033740 22 C 6.072947 9.922679 11.644794 6.964006 7.935977 23 C 6.758911 10.192084 11.232520 6.768064 7.978585 24 C 6.291655 9.293172 9.936086 5.616483 7.124733 25 C 4.977407 7.977666 8.996446 4.482295 6.110456 26 C 5.272016 2.370511 3.620362 2.359419 3.015919 27 C 6.427142 3.618994 2.345918 2.652815 3.658462 28 C 7.589510 4.071031 1.345600 4.035727 4.671495 29 C 7.833575 3.614200 2.349418 4.946731 5.143873 30 C 6.920611 2.343969 3.605362 4.795837 4.706543 31 C 5.607240 1.357382 4.059424 3.682316 3.678122 32 H 8.031442 6.921882 6.834357 4.789872 3.126075 33 H 6.815809 3.428467 5.047691 4.298597 2.133718 34 H 4.126717 4.773929 5.744286 0.976757 3.226562 35 H 2.845944 2.276814 6.219221 3.354606 4.119407 36 H 2.454163 7.241801 10.612194 6.053622 6.876702 37 H 4.424175 8.704496 11.368474 6.578841 7.285062 38 H 6.770030 10.780645 12.690437 7.983539 8.781549 39 H 7.115366 9.736204 9.779966 5.803456 7.450178 40 H 4.918851 7.365175 7.991786 3.636814 5.617927 41 H 6.570410 4.507546 2.585150 2.259024 3.775763 42 H 8.865249 4.503370 2.589682 5.989544 6.111288 43 H 7.355780 2.554364 4.505760 5.762298 5.433487 44 H 4.185650 2.295044 6.138833 3.358725 2.074193 45 H 3.534329 3.822503 6.767261 2.725057 2.042798 46 H 4.195660 4.643421 5.469957 2.619016 5.176609 47 H 3.435514 4.390285 6.570781 3.937690 5.960500 48 H 4.593126 3.474837 4.882227 3.363345 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436806 6.424545 0.000000 9 N 9.142692 11.224951 7.628817 0.000000 10 C 1.317460 1.358414 5.728640 9.908199 0.000000 11 C 2.200894 1.318890 5.661468 11.305692 2.087221 12 C 2.438189 3.602627 3.365135 10.020832 3.475684 13 C 3.302987 4.416520 2.969019 10.004191 4.296506 14 C 4.613319 5.899414 2.476918 10.046568 5.731516 15 C 5.742060 6.935324 3.180480 10.373896 6.785915 16 C 4.721741 6.437764 1.300356 8.885933 5.991406 17 C 6.056087 8.061175 2.302756 7.749727 7.368516 18 C 5.252254 7.373491 1.381613 6.857546 6.554311 19 C 8.217000 10.357854 6.488715 1.157267 9.068103 20 C 5.625541 7.859880 2.467325 5.383989 6.844040 21 C 6.528438 8.775498 3.729648 4.825813 7.701798 22 C 7.243600 9.488744 4.874541 3.504942 8.308094 23 C 7.164699 9.371558 5.086822 2.591443 8.136691 24 C 6.349304 8.516860 4.253991 3.506254 7.324976 25 C 5.527283 7.722153 2.875684 4.827685 6.637683 26 C 4.031324 4.377953 4.429004 11.343443 4.664811 27 C 4.406056 4.487622 5.191671 11.523260 4.790834 28 C 5.488880 5.064307 6.537642 12.839365 5.638493 29 C 6.178762 5.521622 7.207366 13.921169 6.310879 30 C 5.918407 5.428875 6.683419 13.782415 6.215452 31 C 4.911772 4.875588 5.357620 12.558061 5.440476 32 H 2.098082 2.150770 6.349060 9.607335 1.080977 33 H 3.229779 2.145388 6.157774 12.253262 3.146329 34 H 3.235883 5.018485 1.929501 8.155141 4.373612 35 H 5.091605 6.135389 3.316868 10.938080 6.148666 36 H 6.929940 8.955657 3.345055 7.701090 8.226933 37 H 6.898011 9.097798 4.065625 5.629532 8.095582 38 H 8.071035 10.295203 5.830993 3.486234 9.102841 39 H 6.606508 8.662562 4.894174 3.488737 7.462117 40 H 5.122320 7.213159 2.531142 5.640913 6.211029 41 H 4.199296 4.553886 4.943583 10.726036 4.595102 42 H 7.124717 6.246302 8.280079 14.923853 7.134959 43 H 6.711404 6.097387 7.438470 14.687998 6.981597 44 H 3.264291 3.957657 4.076525 10.949344 4.120785 45 H 2.522144 4.181758 2.755637 9.193620 3.747488 46 H 5.637462 6.960714 3.005679 9.656604 6.664924 47 H 6.639162 7.924161 3.473303 10.550675 7.744960 48 H 6.092321 6.951994 4.187286 11.338665 6.995595 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387869 1.551793 0.000000 14 C 4.799267 2.544999 1.563318 0.000000 15 C 5.895751 3.918993 2.562195 1.535135 0.000000 16 C 5.460964 2.976559 2.526618 1.506870 2.481707 17 C 7.237163 4.808358 4.825881 3.916767 4.665662 18 C 6.682246 4.390946 4.276525 3.673136 4.351134 19 C 10.351921 8.950616 8.926302 8.920865 9.277165 20 C 7.385795 5.362759 5.287020 4.937538 5.489075 21 C 8.363981 6.396530 6.524314 6.143586 6.775146 22 C 9.235657 7.470959 7.588835 7.340806 7.892286 23 C 9.235487 7.660081 7.623387 7.539374 7.942130 24 C 8.358910 6.822875 6.598882 6.600134 6.884955 25 C 7.391447 5.631167 5.347268 5.240382 5.574328 26 C 3.311992 2.515357 1.525467 2.537235 2.998609 27 C 3.731027 3.582971 2.536060 3.621109 3.663297 28 C 4.390870 4.718159 3.805955 4.763975 4.653398 29 C 4.696745 5.075495 4.348072 5.118546 5.093795 30 C 4.365333 4.385766 3.844213 4.417135 4.636446 31 C 3.675495 3.103685 2.557340 3.122550 3.616541 32 H 3.130745 4.462273 5.222132 6.634951 7.636029 33 H 1.080389 2.862037 3.592689 4.875948 5.919928 34 H 4.384455 2.659774 1.930755 2.487758 3.083546 35 H 4.915126 2.739742 2.164000 1.091829 2.153636 36 H 8.160480 5.769455 5.885359 4.952580 5.662278 37 H 8.605928 6.548364 6.812593 6.305918 7.047811 38 H 10.068549 8.329337 8.548125 8.269996 8.869710 39 H 8.607454 7.279403 6.940893 7.076526 7.227929 40 H 6.849142 5.148845 4.635155 4.618619 4.803450 41 H 4.020789 3.828563 2.732591 3.865131 3.816866 42 H 5.526920 6.122381 5.430866 6.168568 6.056902 43 H 5.009407 5.062145 4.689651 5.088550 5.347405 44 H 2.724528 1.089772 2.184637 2.815760 4.227366 45 H 3.298830 1.089333 2.176866 2.736181 4.181808 46 H 6.072185 4.220914 2.782429 2.168840 1.091215 47 H 6.848087 4.711702 3.512103 2.171720 1.091911 48 H 5.883359 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027464 2.501068 3.716758 1.398980 22 C 5.973233 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933548 3.763098 2.452553 2.418762 25 C 4.160344 3.753868 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763592 10.293903 6.770145 27 C 4.878026 7.244878 6.564947 10.538137 7.382439 28 C 6.127616 8.532007 7.913567 11.874380 8.759856 29 C 6.575957 8.988993 8.555620 12.916947 9.552387 30 C 5.869606 8.217455 7.963347 12.727860 9.094801 31 C 4.530671 6.859863 6.611976 11.483302 7.765743 32 H 6.776085 7.968551 7.066390 8.861385 7.144830 33 H 5.741009 7.650167 7.229976 11.269651 8.082850 34 H 2.448333 4.198267 3.183704 7.098949 3.787536 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489826 1.079255 2.204843 6.597066 2.932503 37 H 4.820728 2.742292 2.723914 4.581859 2.158092 38 H 6.859416 5.066815 4.644552 2.672308 3.401577 39 H 6.183864 5.870720 4.631890 2.673248 3.401376 40 H 3.783054 4.021834 2.686337 4.590884 2.147741 41 H 4.900822 7.148287 6.294728 9.783825 6.925959 42 H 7.639238 10.054333 9.631249 13.935241 10.622324 43 H 6.509880 8.772612 8.658956 13.615411 9.865339 44 H 3.390313 5.162770 5.012912 9.863242 6.125616 45 H 2.567127 3.953395 3.546068 8.109821 4.479591 46 H 2.769494 4.793367 4.199234 8.596843 5.102566 47 H 2.685397 4.465281 4.391480 9.444803 5.586430 48 H 3.436861 5.699102 5.407453 10.257620 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034594 9.074341 9.030408 7.929637 6.722202 27 C 8.706901 9.614739 9.372731 8.158684 7.075358 28 C 10.087023 10.996331 10.732075 9.497210 8.436754 29 C 10.841936 11.850211 11.712324 10.532928 9.391963 30 C 10.317988 11.425036 11.449085 10.364590 9.136127 31 C 8.964099 10.093777 10.177025 9.143597 7.884631 32 H 7.911586 8.349548 8.073652 7.316572 6.821308 33 H 9.087899 10.044814 10.102600 9.209400 8.161434 34 H 5.111319 6.001089 5.843995 4.730849 3.544407 35 H 6.797342 8.065860 8.394497 7.543133 6.170685 36 H 2.929076 4.246128 5.260297 5.270801 4.274879 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269344 9.062939 8.689302 7.422396 6.439961 42 H 11.918749 12.916339 12.750170 11.550402 10.430817 43 H 11.041100 12.200242 12.307983 11.270269 10.009335 44 H 7.080205 8.232711 8.543707 7.774607 6.545590 45 H 5.410997 6.505199 6.800864 6.088281 4.905809 46 H 6.455755 7.444898 7.324875 6.171348 4.940068 47 H 6.781059 7.939143 8.094369 7.132296 5.818794 48 H 7.837394 8.942182 8.944712 7.837467 6.554473 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635015 5.624327 6.446055 7.207869 7.217175 33 H 3.157116 3.669670 4.074439 4.071732 3.605417 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036354 4.988120 5.044747 4.092803 36 H 7.308935 8.320415 9.602254 10.029063 9.213593 37 H 8.333482 9.146126 10.511847 11.152724 10.504667 38 H 10.049752 10.635820 12.019110 12.842916 12.371277 39 H 8.154149 8.199428 9.485696 10.614118 10.587054 40 H 5.908123 6.144783 7.484277 8.489301 8.325904 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736718 3.983696 4.915468 4.970126 4.035673 45 H 3.460783 4.488900 5.708141 6.128151 5.421870 46 H 3.319671 3.649495 4.729397 5.435581 5.219406 47 H 4.008631 4.724914 5.635378 5.959182 5.407618 48 H 2.672430 3.194762 3.928535 4.238828 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478656 0.000000 33 H 3.111004 4.160716 0.000000 34 H 4.435242 5.004052 4.964398 0.000000 35 H 2.826505 7.126601 4.787641 3.488937 0.000000 36 H 7.858768 8.777848 8.578493 5.238592 5.210598 37 H 9.129077 8.372484 9.263765 5.639237 6.806675 38 H 11.024693 9.101818 10.880985 7.023343 8.932358 39 H 9.441619 7.364077 9.483571 5.015690 8.082015 40 H 7.132785 6.461910 7.580657 2.761186 5.632137 41 H 3.363317 5.285669 4.228003 3.181216 4.520388 42 H 3.383823 7.988011 4.836122 6.933093 6.051104 43 H 2.132349 8.003826 4.109343 6.554703 4.561181 44 H 2.796545 5.157871 2.684951 3.642915 2.565396 45 H 4.097460 4.597669 3.787443 2.557350 3.027410 46 H 4.243298 7.408112 6.250024 2.659226 3.059987 47 H 4.430735 8.591756 6.841196 3.889452 2.515438 48 H 3.071874 7.889227 5.747728 3.759632 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316785 0.000000 38 H 4.708834 2.456552 0.000000 39 H 6.282350 4.951177 4.297159 0.000000 40 H 4.743917 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819869 10.106346 7.360470 5.463449 42 H 11.090377 12.235016 13.914204 11.590690 9.507954 43 H 9.719732 11.143851 13.114556 11.545678 9.241621 44 H 6.058453 7.090641 9.037105 8.289187 6.108458 45 H 4.861885 5.513411 7.321439 6.658354 4.598263 46 H 5.801130 6.886458 8.469187 6.398304 4.060807 47 H 5.352433 6.962342 8.867708 7.551721 5.161246 48 H 6.692328 8.111157 9.929695 8.105108 5.719164 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474227 5.969105 4.509649 0.000000 45 H 4.571751 7.185848 6.067296 1.770541 0.000000 46 H 3.490885 6.389660 6.052987 4.763503 4.409061 47 H 4.893817 6.872698 5.986170 4.913123 4.827651 48 H 3.557315 5.134216 4.548551 4.419584 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724438 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754512840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-66937.chk" B after Tr= 0.000012 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000010 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3511 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000048 0.000000294 0.000000009 2 9 0.000000321 0.000000824 0.000000460 3 9 -0.000000038 0.000000580 0.000000069 4 8 -0.000000070 -0.000000032 -0.000000022 5 7 0.000000424 -0.000000040 0.000000283 6 7 0.000000471 -0.000000405 0.000000361 7 7 0.000000531 -0.000000199 0.000000579 8 7 -0.000000203 0.000000013 -0.000000265 9 7 -0.000000508 -0.000001643 -0.000000847 10 6 0.000000576 -0.000000552 0.000000419 11 6 0.000000621 0.000000069 0.000000672 12 6 0.000000301 0.000000083 0.000000334 13 6 0.000000027 0.000000261 0.000000128 14 6 -0.000000085 0.000000468 0.000000005 15 6 -0.000000328 0.000000618 -0.000000166 16 6 -0.000000023 0.000000230 -0.000000066 17 6 -0.000000175 0.000000073 -0.000000079 18 6 -0.000000173 -0.000000223 -0.000000205 19 6 -0.000000413 -0.000001420 -0.000000699 20 6 -0.000000224 -0.000000501 -0.000000322 21 6 -0.000000233 -0.000000758 -0.000000323 22 6 -0.000000265 -0.000000981 -0.000000484 23 6 -0.000000349 -0.000001109 -0.000000604 24 6 -0.000000398 -0.000000920 -0.000000553 25 6 -0.000000309 -0.000000542 -0.000000465 26 6 0.000000118 0.000000515 0.000000224 27 6 0.000000034 0.000000433 0.000000089 28 6 0.000000025 0.000000638 0.000000187 29 6 0.000000150 0.000000909 0.000000326 30 6 0.000000243 0.000000954 0.000000428 31 6 0.000000162 0.000000767 0.000000378 32 1 0.000000578 -0.000000711 0.000000429 33 1 0.000000620 0.000000230 0.000000696 34 1 -0.000000061 -0.000000054 -0.000000096 35 1 0.000000047 0.000000667 0.000000169 36 1 -0.000000130 -0.000000063 -0.000000145 37 1 -0.000000123 -0.000000625 -0.000000243 38 1 -0.000000240 -0.000001148 -0.000000470 39 1 -0.000000479 -0.000000985 -0.000000688 40 1 -0.000000365 -0.000000464 -0.000000482 41 1 -0.000000077 0.000000241 -0.000000027 42 1 0.000000167 0.000001053 0.000000386 43 1 0.000000325 0.000001164 0.000000563 44 1 0.000000377 0.000000295 0.000000428 45 1 0.000000290 0.000000032 0.000000311 46 1 -0.000000402 0.000000442 -0.000000313 47 1 -0.000000400 0.000000730 -0.000000247 48 1 -0.000000287 0.000000792 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001643 RMS 0.000000490 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 0.000000029 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= 1.36D-11 DEPred=-1.01D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.15339662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88272 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.064086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977011 7.926763 6.671596 2 9 0 -1.995463 10.816300 2.821824 3 9 0 2.361781 9.384832 -0.060050 4 8 0 1.085297 8.420431 4.463551 5 7 0 1.126588 11.194109 5.091340 6 7 0 2.136261 10.915678 5.946892 7 7 0 2.712302 12.610444 4.572611 8 7 0 -0.491014 7.381823 6.489712 9 7 0 3.766934 4.254422 11.993176 10 6 0 3.059197 11.788199 5.596752 11 6 0 1.491617 12.203750 4.282789 12 6 0 -0.102508 10.427931 5.113350 13 6 0 -0.055453 9.191597 4.176692 14 6 0 -1.349967 8.337169 4.372016 15 6 0 -1.364805 7.114930 3.443280 16 6 0 -1.476352 7.878741 5.801885 17 6 0 -2.193033 7.230516 8.033384 18 6 0 -0.873615 7.014394 7.765435 19 6 0 2.984405 4.723162 11.280999 20 6 0 0.121736 6.432064 8.682927 21 6 0 -0.114325 6.373246 10.060593 22 6 0 0.817866 5.811670 10.914940 23 6 0 2.013768 5.303430 10.398948 24 6 0 2.264826 5.364337 9.025756 25 6 0 1.323513 5.925083 8.179368 26 6 0 0.066499 9.650687 2.727067 27 6 0 1.175792 9.299303 1.962188 28 6 0 1.278323 9.739979 0.654533 29 6 0 0.313163 10.529157 0.055918 30 6 0 -0.798740 10.887128 0.807617 31 6 0 -0.898468 10.445639 2.113517 32 1 0 4.014124 11.838655 6.100817 33 1 0 0.844442 12.606697 3.517256 34 1 0 0.922081 7.982234 5.321104 35 1 0 -2.207821 8.970848 4.138292 36 1 0 -2.743225 7.005204 8.934114 37 1 0 -1.027558 6.784314 10.475246 38 1 0 0.628398 5.772074 11.981175 39 1 0 3.192620 4.970577 8.627380 40 1 0 1.512955 5.967286 7.114081 41 1 0 1.952788 8.684015 2.394452 42 1 0 0.432514 10.852800 -0.970792 43 1 0 -1.588967 11.502884 0.395275 44 1 0 -0.928843 11.082235 4.836478 45 1 0 -0.243733 10.104462 6.143917 46 1 0 -0.480496 6.499499 3.616465 47 1 0 -2.253837 6.508284 3.627323 48 1 0 -1.373915 7.424031 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912597 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649895 4.233975 4.798171 0.000000 5 N 5.478347 3.878228 5.597858 2.844137 0.000000 6 N 5.966939 5.181416 6.203040 3.087246 1.352380 7 N 7.662304 5.333598 5.655880 4.496137 2.188510 8 N 2.551514 5.245228 7.419560 2.769259 4.370997 9 N 9.342703 12.664011 13.174817 9.013438 10.137358 10 C 7.245812 5.847598 6.185626 4.064761 2.084073 11 C 6.630811 4.027302 5.250118 3.809367 1.344015 12 C 4.116643 2.997533 5.824504 2.421400 1.448513 13 C 4.044731 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994304 5.875191 2.438406 3.848748 15 C 3.698690 3.805796 5.595821 2.957750 5.055972 16 C 1.735132 4.216575 7.166719 2.940513 4.274557 17 C 1.718676 6.329079 9.533681 4.990697 5.948578 18 C 2.540310 6.336586 8.793462 4.088608 5.349917 19 C 8.188292 11.553487 12.277549 7.984610 9.145299 20 C 3.985199 7.619488 9.496120 4.762898 6.048661 21 C 4.700392 8.699379 10.845652 6.079222 7.033780 22 C 6.072946 9.922685 11.644808 6.964020 7.936011 23 C 6.758913 10.192080 11.232524 6.768064 7.978589 24 C 6.291657 9.293156 9.936078 5.616468 7.124707 25 C 4.977410 7.977650 8.996437 4.482277 6.110428 26 C 5.272019 2.370511 3.620362 2.359418 3.015912 27 C 6.427144 3.618994 2.345918 2.652814 3.658457 28 C 7.589511 4.071031 1.345600 4.035726 4.671486 29 C 7.833575 3.614200 2.349418 4.946731 5.143861 30 C 6.920613 2.343969 3.605362 4.795836 4.706529 31 C 5.607242 1.357382 4.059424 3.682316 3.678109 32 H 8.031479 6.921859 6.834308 4.789877 3.126075 33 H 6.815801 3.428441 5.047757 4.298640 2.133718 34 H 4.126722 4.773929 5.744287 0.976756 3.226570 35 H 2.845944 2.276814 6.219222 3.354606 4.119403 36 H 2.454162 7.241802 10.612196 6.053626 6.876721 37 H 4.424173 8.704518 11.368499 6.578869 7.285127 38 H 6.770028 10.780658 12.690458 7.983560 8.781599 39 H 7.115369 9.736179 9.779948 5.803428 7.450129 40 H 4.918855 7.365148 7.991763 3.636773 5.617868 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865250 4.503370 2.589682 5.989543 6.111275 43 H 7.355781 2.554364 4.505760 5.762298 5.433471 44 H 4.185649 2.295045 6.138841 3.358725 2.074191 45 H 3.534349 3.822509 6.767258 2.725053 2.042800 46 H 4.195652 4.643420 5.469958 2.619015 5.176615 47 H 3.435500 4.390284 6.570782 3.937690 5.960502 48 H 4.593118 3.474835 4.882229 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436819 6.424562 0.000000 9 N 9.142701 11.224978 7.628818 0.000000 10 C 1.317460 1.358414 5.728659 9.908225 0.000000 11 C 2.200894 1.318890 5.661477 11.305705 2.087221 12 C 2.438190 3.602626 3.365128 10.020818 3.475684 13 C 3.302979 4.416530 2.969017 10.004187 4.296505 14 C 4.613321 5.899419 2.476919 10.046571 5.731519 15 C 5.742058 6.935335 3.180486 10.373908 6.785918 16 C 4.721757 6.437776 1.300355 8.885933 5.991423 17 C 6.056125 8.061197 2.302756 7.749729 7.368553 18 C 5.252282 7.373514 1.381613 6.857546 6.554343 19 C 8.217012 10.357882 6.488716 1.157267 9.068130 20 C 5.625566 7.859906 2.467326 5.383990 6.844073 21 C 6.528504 8.775558 3.729653 4.825812 7.701872 22 C 7.243657 9.488802 4.874545 3.504942 8.308164 23 C 7.164715 9.371585 5.086823 2.591443 8.136721 24 C 6.349277 8.516854 4.253989 3.506255 7.324963 25 C 5.527255 7.722143 2.875680 4.827685 6.637668 26 C 4.031301 4.377952 4.429003 11.343442 4.664792 27 C 4.406023 4.487630 5.191672 11.523262 4.790811 28 C 5.488843 5.064306 6.537643 12.839367 5.638462 29 C 6.178727 5.521607 7.207366 13.921170 6.310843 30 C 5.918378 5.428851 6.683418 13.782413 6.215419 31 C 4.911749 4.875570 5.357618 12.558057 5.440450 32 H 2.098082 2.150770 6.349083 9.607371 1.080977 33 H 3.229779 2.145388 6.157780 12.253272 3.146329 34 H 3.235883 5.018512 1.929502 8.155141 4.373627 35 H 5.091606 6.135382 3.316867 10.938079 6.148663 36 H 6.929984 8.955680 3.345055 7.701094 8.226975 37 H 6.898109 9.097882 4.065633 5.629531 8.095686 38 H 8.071114 10.295280 5.830998 3.486234 9.102933 39 H 6.606447 8.662530 4.894169 3.488738 7.462069 40 H 5.122248 7.213116 2.531135 5.640913 6.210972 41 H 4.199264 4.553909 4.943585 10.726039 4.595087 42 H 7.124680 6.246284 8.280080 14.923854 7.134919 43 H 6.711377 6.097355 7.438468 14.687995 6.981561 44 H 3.264295 3.957650 4.076509 10.949323 4.120785 45 H 2.522154 4.181758 2.755628 9.193598 3.747494 46 H 5.637459 6.960734 3.005687 9.656621 6.664931 47 H 6.639163 7.924170 3.473310 10.550690 7.744965 48 H 6.092311 6.952000 4.187292 11.338678 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387882 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895762 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976559 2.526618 1.506870 2.481707 17 C 7.237173 4.808364 4.825884 3.916766 4.665659 18 C 6.682257 4.390945 4.276526 3.673137 4.351137 19 C 10.351935 8.950603 8.926299 8.920867 9.277177 20 C 7.385808 5.362753 5.287019 4.937539 5.489082 21 C 8.364021 6.396548 6.524328 6.143591 6.775148 22 C 9.235695 7.470970 7.588845 7.340811 7.892290 23 C 9.235500 7.660070 7.623384 7.539376 7.942141 24 C 8.358897 6.822842 6.598866 6.600133 6.884972 25 C 7.391431 5.631132 5.347249 5.240380 5.574345 26 C 3.312002 2.515356 1.525467 2.537235 2.998610 27 C 3.731052 3.582970 2.536060 3.621109 3.663298 28 C 4.390889 4.718159 3.805955 4.763976 4.653399 29 C 4.696749 5.075495 4.348072 5.118546 5.093795 30 C 4.365324 4.385766 3.844213 4.417135 4.636445 31 C 3.675486 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222128 6.634954 7.636030 33 H 1.080389 2.862036 3.592711 4.875952 5.919945 34 H 4.384480 2.659770 1.930754 2.487760 3.083551 35 H 4.915117 2.739740 2.163999 1.091829 2.153636 36 H 8.160490 5.769461 5.885362 4.952579 5.662273 37 H 8.605989 6.548404 6.812619 6.305928 7.047807 38 H 10.068602 8.329360 8.548142 8.270002 8.869711 39 H 8.607420 7.279354 6.940866 7.076522 7.227951 40 H 6.849099 5.148786 4.635120 4.618613 4.803475 41 H 4.020825 3.828562 2.732591 3.865132 3.816869 42 H 5.526923 6.122381 5.430866 6.168568 6.056902 43 H 5.009388 5.062145 4.689651 5.088550 5.347403 44 H 2.724517 1.089772 2.184636 2.815751 4.227360 45 H 3.298826 1.089333 2.176866 2.736186 4.181811 46 H 6.072207 4.220914 2.782429 2.168840 1.091215 47 H 6.848094 4.711701 3.512103 2.171720 1.091911 48 H 5.883369 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717862 3.027460 2.501069 3.716758 1.398980 22 C 5.973236 4.402499 3.771875 2.452089 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933552 3.763099 2.452553 2.418762 25 C 4.160342 3.753873 2.487029 3.717968 1.398167 26 C 3.869715 6.254576 5.763593 10.293902 6.770145 27 C 4.878027 7.244880 6.564949 10.538139 7.382441 28 C 6.127616 8.532008 7.913569 11.874382 8.759859 29 C 6.575957 8.988994 8.555621 12.916948 9.552388 30 C 5.869606 8.217456 7.963347 12.727859 9.094800 31 C 4.530671 6.859864 6.611976 11.483299 7.765742 32 H 6.776105 7.968598 7.066430 8.861424 7.144873 33 H 5.741009 7.650162 7.229979 11.269661 8.082856 34 H 2.448335 4.198271 3.183708 7.098949 3.787537 35 H 2.120209 4.266230 4.331741 9.798995 5.703154 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820735 2.742283 2.723915 4.581859 2.158092 38 H 6.859419 5.066811 4.644552 2.672308 3.401577 39 H 6.183861 5.870725 4.631890 2.673248 3.401376 40 H 3.783050 4.021842 2.686339 4.590884 2.147741 41 H 4.900823 7.148289 6.294731 9.783828 6.925963 42 H 7.639238 10.054334 9.631251 13.935242 10.622325 43 H 6.509880 8.772613 8.658956 13.615408 9.865338 44 H 3.390303 5.162763 5.012900 9.863223 6.125600 45 H 2.567132 3.953406 3.546067 8.109800 4.479581 46 H 2.769494 4.793364 4.199239 8.596859 5.102575 47 H 2.685397 4.465275 4.391483 9.444818 5.586438 48 H 3.436861 5.699100 5.407456 10.257632 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034608 9.074352 9.030407 7.929623 6.722187 27 C 8.706915 9.614753 9.372733 8.158673 7.075345 28 C 10.087038 10.996345 10.732077 9.497200 8.436743 29 C 10.841949 11.850222 11.712325 10.532917 9.391951 30 C 10.318000 11.425046 11.449084 10.364577 9.136113 31 C 8.964111 10.093786 10.177023 9.143582 7.884616 32 H 7.911675 8.349634 8.073693 7.316563 6.821297 33 H 9.087926 10.044840 10.102609 9.209388 8.161419 34 H 5.111334 6.001101 5.843995 4.730834 3.544389 35 H 6.797346 8.065863 8.394497 7.543129 6.170681 36 H 2.929069 4.246124 5.260300 5.270808 4.274887 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269360 9.062954 8.689305 7.422386 6.439949 42 H 11.918762 12.916351 12.750171 11.550392 10.430806 43 H 11.041111 12.200250 12.307981 11.270256 10.009321 44 H 7.080212 8.232712 8.543689 7.774569 6.545551 45 H 5.411013 6.505206 6.800846 6.088238 4.905765 46 H 6.455758 7.444904 7.324890 6.171371 4.940090 47 H 6.781055 7.939143 8.094382 7.132321 5.818820 48 H 7.837396 8.942187 8.944723 7.837482 6.554488 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634991 5.624294 6.446011 7.207822 7.217135 33 H 3.157148 3.669726 4.074495 4.071768 3.605428 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036354 4.988120 5.044747 4.092803 36 H 7.308937 8.320417 9.602255 10.029064 9.213594 37 H 8.333507 9.146151 10.511872 11.152748 10.504689 38 H 10.049770 10.635840 12.019130 12.842934 12.371293 39 H 8.154125 8.199406 9.485675 10.614097 10.587032 40 H 5.908093 6.144755 7.484252 8.489277 8.325879 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983702 4.915475 4.970134 4.035680 45 H 3.460783 4.488897 5.708139 6.128151 5.421873 46 H 3.319672 3.649496 4.729397 5.435580 5.219405 47 H 4.008631 4.724915 5.635379 5.959182 5.407618 48 H 2.672431 3.194765 3.928537 4.238828 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478627 0.000000 33 H 3.111011 4.160716 0.000000 34 H 4.435242 5.004064 4.964428 0.000000 35 H 2.826505 7.126599 4.787629 3.488938 0.000000 36 H 7.858770 8.777903 8.578486 5.238597 5.210597 37 H 9.129100 8.372607 9.263808 5.639263 6.806683 38 H 11.024708 9.101931 10.881023 7.023361 8.932363 39 H 9.441595 7.364026 9.483546 5.015665 8.082008 40 H 7.132758 6.461851 7.580622 2.761143 5.632129 41 H 3.363317 5.285641 4.228068 3.181217 4.520389 42 H 3.383823 7.987959 4.836157 6.933093 6.051104 43 H 2.132349 8.003785 4.109337 6.554703 4.561180 44 H 2.796550 5.157872 2.684934 3.642909 2.565385 45 H 4.097463 4.597676 3.787434 2.557341 3.027417 46 H 4.243297 7.408117 6.250053 2.659233 3.059987 47 H 4.430734 8.591761 6.841205 3.889458 2.515438 48 H 3.071873 7.889219 5.747748 3.759638 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316764 0.000000 38 H 4.708825 2.456551 0.000000 39 H 6.282361 4.951177 4.297159 0.000000 40 H 4.743929 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819895 10.106367 7.360448 5.463420 42 H 11.090378 12.235039 13.914223 11.590671 9.507932 43 H 9.719733 11.143872 13.114570 11.545656 9.241597 44 H 6.058447 7.090668 9.037118 8.289135 6.108400 45 H 4.861898 5.513453 7.321459 6.658295 4.598194 46 H 5.801127 6.886456 8.469189 6.398333 4.060839 47 H 5.352425 6.962327 8.867701 7.551755 5.161287 48 H 6.692323 8.111156 9.929697 8.105127 5.719185 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969114 4.509655 0.000000 45 H 4.571746 7.185848 6.067300 1.770541 0.000000 46 H 3.490887 6.389659 6.052985 4.763498 4.409062 47 H 4.893819 6.872698 5.986169 4.913114 4.827656 48 H 3.557318 5.134216 4.548550 4.419579 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751038601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000012 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1299 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1156. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 0.000000376 -0.000000025 2 9 0.000000268 0.000000826 0.000000449 3 9 -0.000000072 0.000000591 0.000000082 4 8 -0.000000076 0.000000050 -0.000000041 5 7 0.000000309 -0.000000202 0.000000511 6 7 0.000000401 -0.000000325 0.000000204 7 7 0.000000891 -0.000000305 0.000000629 8 7 -0.000000115 -0.000000114 0.000000010 9 7 -0.000000483 -0.000001660 -0.000000825 10 6 0.000000511 -0.000000382 0.000000533 11 6 0.000000542 -0.000000026 0.000000582 12 6 0.000000271 0.000000110 0.000000389 13 6 0.000000174 0.000000426 0.000000110 14 6 -0.000000076 0.000000383 0.000000048 15 6 -0.000000264 0.000000626 -0.000000177 16 6 -0.000000242 0.000000290 -0.000000039 17 6 -0.000000082 -0.000000060 -0.000000148 18 6 -0.000000147 -0.000000128 -0.000000321 19 6 -0.000000414 -0.000001416 -0.000000713 20 6 -0.000000240 -0.000000502 -0.000000314 21 6 -0.000000169 -0.000000676 -0.000000370 22 6 -0.000000210 -0.000001008 -0.000000470 23 6 -0.000000456 -0.000001056 -0.000000597 24 6 -0.000000432 -0.000000902 -0.000000634 25 6 -0.000000334 -0.000000663 -0.000000440 26 6 0.000000110 0.000000467 0.000000187 27 6 -0.000000028 0.000000456 0.000000109 28 6 0.000000062 0.000000632 0.000000178 29 6 0.000000150 0.000000903 0.000000335 30 6 0.000000238 0.000000964 0.000000408 31 6 0.000000239 0.000000745 0.000000406 32 1 0.000000540 -0.000000711 0.000000395 33 1 0.000000566 0.000000256 0.000000565 34 1 -0.000000103 -0.000000066 -0.000000100 35 1 0.000000014 0.000000648 0.000000150 36 1 -0.000000118 -0.000000078 -0.000000142 37 1 -0.000000131 -0.000000572 -0.000000243 38 1 -0.000000221 -0.000001117 -0.000000477 39 1 -0.000000489 -0.000001021 -0.000000682 40 1 -0.000000384 -0.000000478 -0.000000461 41 1 -0.000000081 0.000000248 -0.000000033 42 1 0.000000162 0.000001053 0.000000384 43 1 0.000000314 0.000001165 0.000000548 44 1 0.000000429 0.000000308 0.000000472 45 1 0.000000319 -0.000000025 0.000000249 46 1 -0.000000418 0.000000447 -0.000000315 47 1 -0.000000409 0.000000729 -0.000000244 48 1 -0.000000287 0.000000794 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001660 RMS 0.000000491 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 0.000000036 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -3.00D-11 DEPred=-2.06D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.74210661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 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0.00000 0.00000 -3.12619 D102 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D103 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 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 0.000023 0.000004 NO Predicted change in Energy=-1.301191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977009 7.926768 6.671598 2 9 0 -1.995473 10.816291 2.821814 3 9 0 2.361788 9.384843 -0.060044 4 8 0 1.085298 8.420444 4.463556 5 7 0 1.126577 11.194114 5.091347 6 7 0 2.136232 10.915695 5.946924 7 7 0 2.712308 12.610431 4.572622 8 7 0 -0.491013 7.381821 6.489710 9 7 0 3.766937 4.254410 11.993164 10 6 0 3.059179 11.788205 5.596786 11 6 0 1.491626 12.203737 4.282783 12 6 0 -0.102520 10.427938 5.113347 13 6 0 -0.055457 9.191603 4.176692 14 6 0 -1.349966 8.337167 4.372014 15 6 0 -1.364795 7.114926 3.443280 16 6 0 -1.476351 7.878741 5.801884 17 6 0 -2.193029 7.230521 8.033385 18 6 0 -0.873612 7.014396 7.765433 19 6 0 2.984407 4.723154 11.280989 20 6 0 0.121739 6.432064 8.682924 21 6 0 -0.114305 6.373278 10.060594 22 6 0 0.817886 5.811700 10.914939 23 6 0 2.013770 5.303425 10.398941 24 6 0 2.264812 5.364300 9.025744 25 6 0 1.323499 5.925049 8.179358 26 6 0 0.066497 9.650690 2.727066 27 6 0 1.175794 9.299310 1.962191 28 6 0 1.278326 9.739985 0.654535 29 6 0 0.313164 10.529156 0.055916 30 6 0 -0.798744 10.887122 0.807611 31 6 0 -0.898473 10.445635 2.113512 32 1 0 4.014095 11.838667 6.100869 33 1 0 0.844469 12.606672 3.517229 34 1 0 0.922080 7.982244 5.321107 35 1 0 -2.207824 8.970840 4.138287 36 1 0 -2.743219 7.005210 8.934117 37 1 0 -1.027523 6.784375 10.475251 38 1 0 0.628432 5.772129 11.981177 39 1 0 3.192592 4.970512 8.627364 40 1 0 1.512927 5.967228 7.114067 41 1 0 1.952792 8.684027 2.394458 42 1 0 0.432516 10.852798 -0.970794 43 1 0 -1.588973 11.502873 0.395266 44 1 0 -0.928853 11.082241 4.836467 45 1 0 -0.243754 10.104471 6.143914 46 1 0 -0.480483 6.499501 3.616468 47 1 0 -2.253824 6.508275 3.627322 48 1 0 -1.373904 7.424026 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912595 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649892 4.233975 4.798171 0.000000 5 N 5.478335 3.878237 5.597860 2.844129 0.000000 6 N 5.966914 5.181426 6.203067 3.087251 1.352380 7 N 7.662293 5.333617 5.655871 4.496115 2.188510 8 N 2.551514 5.245230 7.419558 2.769258 4.370994 9 N 9.342702 12.664016 13.174809 9.013436 10.137360 10 C 7.245790 5.847614 6.185647 4.064755 2.084073 11 C 6.630807 4.027319 5.250095 3.809343 1.344015 12 C 4.116635 2.997534 5.824503 2.421399 1.448513 13 C 4.044728 2.870360 4.881634 1.406520 2.498769 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698697 3.805795 5.595821 2.957751 5.055970 16 C 1.735131 4.216575 7.166719 2.940512 4.274553 17 C 1.718676 6.329079 9.533680 4.990693 5.948566 18 C 2.540310 6.336587 8.793459 4.088605 5.349910 19 C 8.188291 11.553491 12.277541 7.984608 9.145301 20 C 3.985199 7.619491 9.496115 4.762895 6.048656 21 C 4.700393 8.699372 10.845638 6.079207 7.033751 22 C 6.072947 9.922681 11.644794 6.964007 7.935987 23 C 6.758911 10.192083 11.232517 6.768062 7.978589 24 C 6.291655 9.293168 9.936081 5.616478 7.124731 25 C 4.977407 7.977662 8.996441 4.482290 6.110453 26 C 5.272017 2.370511 3.620361 2.359419 3.015916 27 C 6.427143 3.618994 2.345918 2.652814 3.658459 28 C 7.589511 4.071031 1.345600 4.035727 4.671490 29 C 7.833575 3.614200 2.349418 4.946731 5.143868 30 C 6.920612 2.343969 3.605362 4.795836 4.706538 31 C 5.607241 1.357382 4.059424 3.682316 3.678118 32 H 8.031452 6.921875 6.834341 4.789874 3.126075 33 H 6.815807 3.428459 5.047705 4.298608 2.133718 34 H 4.126717 4.773929 5.744287 0.976757 3.226565 35 H 2.845944 2.276814 6.219223 3.354606 4.119405 36 H 2.454163 7.241802 10.612194 6.053622 6.876708 37 H 4.424175 8.704502 11.368478 6.578845 7.285078 38 H 6.770030 10.780648 12.690438 7.983541 8.781562 39 H 7.115366 9.736198 9.779959 5.803448 7.450171 40 H 4.918851 7.365169 7.991778 3.636804 5.617917 41 H 6.570411 4.507546 2.585150 2.259024 3.775762 42 H 8.865250 4.503370 2.589682 5.989544 6.111283 43 H 7.355781 2.554364 4.505760 5.762298 5.433482 44 H 4.185649 2.295044 6.138835 3.358725 2.074192 45 H 3.534335 3.822506 6.767260 2.725055 2.042798 46 H 4.195658 4.643419 5.469958 2.619017 5.176611 47 H 3.435510 4.390283 6.570782 3.937691 5.960500 48 H 4.593124 3.474834 4.882229 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436811 6.424551 0.000000 9 N 9.142699 11.224963 7.628817 0.000000 10 C 1.317460 1.358414 5.728647 9.908211 0.000000 11 C 2.200894 1.318890 5.661472 11.305699 2.087221 12 C 2.438189 3.602627 3.365135 10.020830 3.475684 13 C 3.302985 4.416523 2.969018 10.004189 4.296506 14 C 4.613320 5.899416 2.476918 10.046568 5.731517 15 C 5.742061 6.935327 3.180481 10.373898 6.785917 16 C 4.721746 6.437768 1.300356 8.885932 5.991411 17 C 6.056098 8.061182 2.302756 7.749728 7.368526 18 C 5.252263 7.373499 1.381613 6.857546 6.554321 19 C 8.217008 10.357866 6.488715 1.157267 9.068115 20 C 5.625551 7.859889 2.467325 5.383989 6.844052 21 C 6.528456 8.775515 3.729649 4.825813 7.701818 22 C 7.243616 9.488761 4.874542 3.504942 8.308114 23 C 7.164707 9.371569 5.086822 2.591443 8.136704 24 C 6.349303 8.516864 4.253990 3.506254 7.324980 25 C 5.527282 7.722155 2.875683 4.827685 6.637685 26 C 4.031317 4.377951 4.429003 11.343441 4.664805 27 C 4.406046 4.487621 5.191670 11.523258 4.790826 28 C 5.488868 5.064303 6.537642 12.839362 5.638483 29 C 6.178751 5.521615 7.207365 13.921167 6.310867 30 C 5.918398 5.428866 6.683418 13.782413 6.215442 31 C 4.911765 4.875582 5.357619 12.558059 5.440468 32 H 2.098082 2.150770 6.349069 9.607350 1.080977 33 H 3.229779 2.145388 6.157777 12.253268 3.146329 34 H 3.235884 5.018493 1.929500 8.155140 4.373618 35 H 5.091605 6.135387 3.316867 10.938079 6.148665 36 H 6.929953 8.955664 3.345055 7.701091 8.226945 37 H 6.898035 9.097819 4.065627 5.629532 8.095608 38 H 8.071056 10.295223 5.830994 3.486234 9.102865 39 H 6.606501 8.662562 4.894172 3.488737 7.462114 40 H 5.122309 7.213155 2.531140 5.640913 6.211023 41 H 4.199286 4.553889 4.943582 10.726033 4.595097 42 H 7.124705 6.246294 8.280079 14.923850 7.134946 43 H 6.711396 6.097377 7.438469 14.687996 6.981586 44 H 3.264292 3.957656 4.076522 10.949340 4.120785 45 H 2.522146 4.181758 2.755637 9.193616 3.747489 46 H 5.637463 6.960719 3.005681 9.656607 6.664927 47 H 6.639163 7.924164 3.473305 10.550677 7.744962 48 H 6.092319 6.951995 4.187287 11.338666 6.995594 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387872 1.551793 0.000000 14 C 4.799268 2.544999 1.563319 0.000000 15 C 5.895753 3.918993 2.562195 1.535135 0.000000 16 C 5.460967 2.976559 2.526618 1.506870 2.481707 17 C 7.237167 4.808360 4.825882 3.916767 4.665662 18 C 6.682250 4.390947 4.276525 3.673136 4.351135 19 C 10.351928 8.950614 8.926301 8.920864 9.277167 20 C 7.385800 5.362759 5.287020 4.937538 5.489076 21 C 8.363992 6.396535 6.524317 6.143587 6.775146 22 C 9.235668 7.470962 7.588837 7.340807 7.892287 23 C 9.235493 7.660080 7.623385 7.539374 7.942132 24 C 8.358911 6.822869 6.598878 6.600133 6.884958 25 C 7.391447 5.631160 5.347263 5.240381 5.574331 26 C 3.311993 2.515356 1.525467 2.537235 2.998609 27 C 3.731031 3.582970 2.536060 3.621109 3.663298 28 C 4.390872 4.718158 3.805955 4.763976 4.653399 29 C 4.696744 5.075495 4.348072 5.118546 5.093795 30 C 4.365329 4.385766 3.844213 4.417135 4.636445 31 C 3.675491 3.103685 2.557339 3.122549 3.616540 32 H 3.130745 4.462273 5.222132 6.634952 7.636031 33 H 1.080389 2.862037 3.592694 4.875948 5.919931 34 H 4.384462 2.659773 1.930755 2.487758 3.083549 35 H 4.915123 2.739741 2.164000 1.091829 2.153636 36 H 8.160484 5.769457 5.885360 4.952579 5.662277 37 H 8.605943 6.548373 6.812598 6.305920 7.047810 38 H 10.068563 8.329343 8.548128 8.269997 8.869710 39 H 8.607451 7.279394 6.940886 7.076525 7.227933 40 H 6.849136 5.148833 4.635147 4.618617 4.803454 41 H 4.020796 3.828562 2.732591 3.865132 3.816869 42 H 5.526918 6.122380 5.430866 6.168568 6.056902 43 H 5.009400 5.062145 4.689651 5.088550 5.347403 44 H 2.724526 1.089772 2.184637 2.815757 4.227364 45 H 3.298829 1.089333 2.176866 2.736183 4.181810 46 H 6.072191 4.220915 2.782429 2.168840 1.091215 47 H 6.848088 4.711702 3.512104 2.171720 1.091911 48 H 5.883360 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027463 2.501068 3.716758 1.398980 22 C 5.973233 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933548 3.763098 2.452553 2.418762 25 C 4.160343 3.753869 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763592 10.293901 6.770144 27 C 4.878026 7.244878 6.564946 10.538135 7.382438 28 C 6.127616 8.532007 7.913567 11.874377 8.759855 29 C 6.575957 8.988994 8.555619 12.916945 9.552386 30 C 5.869606 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859864 6.611976 11.483300 7.765743 32 H 6.776091 7.968564 7.066403 8.861401 7.144844 33 H 5.741009 7.650167 7.229978 11.269656 8.082853 34 H 2.448333 4.198266 3.183704 7.098947 3.787534 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204843 6.597067 2.932503 37 H 4.820730 2.742290 2.723914 4.581859 2.158092 38 H 6.859416 5.066815 4.644552 2.672308 3.401577 39 H 6.183863 5.870721 4.631890 2.673248 3.401376 40 H 3.783053 4.021836 2.686337 4.590884 2.147741 41 H 4.900822 7.148287 6.294728 9.783822 6.925958 42 H 7.639238 10.054333 9.631249 13.935239 10.622323 43 H 6.509880 8.772613 8.658956 13.615409 9.865339 44 H 3.390310 5.162769 5.012910 9.863239 6.125613 45 H 2.567130 3.953399 3.546069 8.109818 4.479590 46 H 2.769494 4.793366 4.199235 8.596846 5.102568 47 H 2.685397 4.465280 4.391481 9.444805 5.586432 48 H 3.436861 5.699102 5.407454 10.257622 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034596 9.074343 9.030407 7.929632 6.722198 27 C 8.706902 9.614740 9.372729 8.158679 7.075353 28 C 10.087025 10.996332 10.732073 9.497205 8.436749 29 C 10.841938 11.850212 11.712322 10.532924 9.391959 30 C 10.317991 11.425038 11.449084 10.364586 9.136123 31 C 8.964101 10.093778 10.177024 9.143592 7.884627 32 H 7.911610 8.349572 8.073668 7.316578 6.821312 33 H 9.087907 10.044823 10.102605 9.209400 8.161433 34 H 5.111320 6.001089 5.843993 4.730845 3.544402 35 H 6.797343 8.065861 8.394497 7.543132 6.170684 36 H 2.929075 4.246127 5.260297 5.270802 4.274880 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269346 9.062939 8.689300 7.422391 6.439956 42 H 11.918751 12.916340 12.750168 11.550398 10.430812 43 H 11.041103 12.200244 12.307982 11.270265 10.009331 44 H 7.080207 8.232712 8.543704 7.774600 6.545583 45 H 5.411002 6.505202 6.800861 6.088273 4.905801 46 H 6.455755 7.444899 7.324878 6.171352 4.940072 47 H 6.781058 7.939143 8.094371 7.132300 5.818799 48 H 7.837394 8.942182 8.944714 7.837469 6.554476 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635008 5.624317 6.446041 7.207855 7.217163 33 H 3.157123 3.669681 4.074450 4.071737 3.605417 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044747 4.092804 36 H 7.308936 8.320415 9.602254 10.029063 9.213594 37 H 8.333487 9.146130 10.511851 11.152729 10.504672 38 H 10.049755 10.635822 12.019113 12.842919 12.371280 39 H 8.154143 8.199421 9.485688 10.614111 10.587047 40 H 5.908115 6.144775 7.484269 8.489294 8.325897 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736719 3.983698 4.915470 4.970128 4.035675 45 H 3.460783 4.488898 5.708139 6.128151 5.421871 46 H 3.319671 3.649496 4.729397 5.435580 5.219405 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194764 3.928536 4.238828 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478648 0.000000 33 H 3.111004 4.160716 0.000000 34 H 4.435242 5.004057 4.964406 0.000000 35 H 2.826505 7.126600 4.787637 3.488938 0.000000 36 H 7.858769 8.777863 8.578493 5.238592 5.210598 37 H 9.129082 8.372514 9.263776 5.639241 6.806677 38 H 11.024696 9.101847 10.880995 7.023345 8.932359 39 H 9.441612 7.364074 9.483570 5.015684 8.082013 40 H 7.132778 6.461904 7.580652 2.761176 5.632135 41 H 3.363317 5.285660 4.228018 3.181217 4.520389 42 H 3.383823 7.987995 4.836128 6.933093 6.051104 43 H 2.132349 8.003814 4.109339 6.554703 4.561181 44 H 2.796546 5.157871 2.684948 3.642913 2.565392 45 H 4.097461 4.597670 3.787441 2.557348 3.027413 46 H 4.243297 7.408115 6.250030 2.659230 3.059987 47 H 4.430733 8.591759 6.841197 3.889455 2.515438 48 H 3.071872 7.889226 5.747731 3.759635 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316781 0.000000 38 H 4.708832 2.456552 0.000000 39 H 6.282352 4.951177 4.297159 0.000000 40 H 4.743919 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819873 10.106348 7.360463 5.463441 42 H 11.090378 12.235020 13.914207 11.590683 9.507947 43 H 9.719733 11.143856 13.114559 11.545672 9.241614 44 H 6.058452 7.090647 9.037108 8.289177 6.108446 45 H 4.861890 5.513421 7.321444 6.658343 4.598250 46 H 5.801129 6.886458 8.469187 6.398309 4.060812 47 H 5.352431 6.962339 8.867706 7.551727 5.161253 48 H 6.692327 8.111157 9.929695 8.105111 5.719167 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969108 4.509651 0.000000 45 H 4.571749 7.185847 6.067297 1.770541 0.000000 46 H 3.490887 6.389658 6.052985 4.763501 4.409062 47 H 4.893819 6.872698 5.986169 4.913119 4.827653 48 H 3.557318 5.134215 4.548549 4.419581 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4754105712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000011 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1979 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3136 1518. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000069 0.000000322 0.000000044 2 9 0.000000308 0.000000822 0.000000461 3 9 -0.000000023 0.000000572 0.000000065 4 8 -0.000000033 0.000000028 -0.000000061 5 7 0.000000593 0.000000103 0.000000297 6 7 0.000000434 -0.000000446 0.000000445 7 7 0.000000396 -0.000000200 0.000000565 8 7 -0.000000169 0.000000027 -0.000000276 9 7 -0.000000494 -0.000001649 -0.000000832 10 6 0.000000567 -0.000000589 0.000000420 11 6 0.000000556 0.000000022 0.000000546 12 6 0.000000336 0.000000136 0.000000310 13 6 -0.000000005 0.000000152 0.000000146 14 6 -0.000000063 0.000000517 0.000000014 15 6 -0.000000340 0.000000628 -0.000000166 16 6 -0.000000005 0.000000220 -0.000000053 17 6 -0.000000196 0.000000032 -0.000000106 18 6 -0.000000177 -0.000000221 -0.000000162 19 6 -0.000000446 -0.000001404 -0.000000732 20 6 -0.000000245 -0.000000500 -0.000000329 21 6 -0.000000232 -0.000000684 -0.000000326 22 6 -0.000000304 -0.000000980 -0.000000468 23 6 -0.000000292 -0.000001137 -0.000000575 24 6 -0.000000374 -0.000000917 -0.000000563 25 6 -0.000000330 -0.000000596 -0.000000501 26 6 0.000000076 0.000000528 0.000000202 27 6 0.000000041 0.000000425 0.000000092 28 6 0.000000025 0.000000645 0.000000168 29 6 0.000000145 0.000000905 0.000000324 30 6 0.000000227 0.000000961 0.000000459 31 6 0.000000179 0.000000782 0.000000329 32 1 0.000000617 -0.000000724 0.000000455 33 1 0.000000664 0.000000222 0.000000744 34 1 -0.000000096 -0.000000072 -0.000000115 35 1 0.000000044 0.000000642 0.000000169 36 1 -0.000000140 -0.000000057 -0.000000149 37 1 -0.000000109 -0.000000639 -0.000000245 38 1 -0.000000249 -0.000001148 -0.000000454 39 1 -0.000000472 -0.000000983 -0.000000692 40 1 -0.000000354 -0.000000458 -0.000000467 41 1 -0.000000078 0.000000234 -0.000000026 42 1 0.000000171 0.000001051 0.000000384 43 1 0.000000329 0.000001157 0.000000572 44 1 0.000000383 0.000000317 0.000000455 45 1 0.000000257 -0.000000011 0.000000315 46 1 -0.000000378 0.000000436 -0.000000301 47 1 -0.000000386 0.000000739 -0.000000249 48 1 -0.000000287 0.000000790 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001649 RMS 0.000000491 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 0.000000034 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= 8.19D-12 DEPred=-1.30D-11 R=-6.29D-01 Trust test=-6.29D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.44252899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 -0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 -0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92824 -0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10984 A44 2.24489 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 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2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14236 -0.00000 0.00000 -0.00000 -0.00000 3.14235 D1 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11359 -0.00000 0.00000 -0.00000 -0.00000 3.11358 D3 0.00692 0.00000 0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25994 -0.00000 0.00000 -0.00001 -0.00001 1.25993 D6 -0.84857 -0.00000 0.00000 -0.00001 -0.00001 -0.84858 D7 -2.94677 0.00000 0.00000 -0.00001 -0.00001 -2.94678 D8 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 0.00000 0.00000 0.00000 3.11698 D10 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D11 -3.13520 0.00000 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-0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 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 0.000022 0.000004 NO Predicted change in Energy=-1.138694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977012 7.926761 6.671596 2 9 0 -1.995464 10.816300 2.821823 3 9 0 2.361780 9.384832 -0.060050 4 8 0 1.085297 8.420431 4.463551 5 7 0 1.126588 11.194109 5.091341 6 7 0 2.136259 10.915678 5.946895 7 7 0 2.712304 12.610442 4.572612 8 7 0 -0.491014 7.381823 6.489712 9 7 0 3.766935 4.254423 11.993175 10 6 0 3.059196 11.788198 5.596756 11 6 0 1.491618 12.203748 4.282789 12 6 0 -0.102508 10.427932 5.113350 13 6 0 -0.055454 9.191598 4.176692 14 6 0 -1.349967 8.337169 4.372016 15 6 0 -1.364805 7.114930 3.443280 16 6 0 -1.476352 7.878741 5.801885 17 6 0 -2.193033 7.230514 8.033383 18 6 0 -0.873615 7.014394 7.765434 19 6 0 2.984405 4.723163 11.280998 20 6 0 0.121736 6.432064 8.682927 21 6 0 -0.114324 6.373248 10.060592 22 6 0 0.817867 5.811672 10.914940 23 6 0 2.013768 5.303431 10.398948 24 6 0 2.264826 5.364336 9.025755 25 6 0 1.323512 5.925081 8.179367 26 6 0 0.066499 9.650688 2.727067 27 6 0 1.175792 9.299303 1.962188 28 6 0 1.278322 9.739979 0.654532 29 6 0 0.313163 10.529157 0.055917 30 6 0 -0.798741 10.887128 0.807616 31 6 0 -0.898468 10.445639 2.113517 32 1 0 4.014122 11.838654 6.100822 33 1 0 0.844445 12.606694 3.517254 34 1 0 0.922081 7.982235 5.321104 35 1 0 -2.207822 8.970848 4.138292 36 1 0 -2.743225 7.005202 8.934113 37 1 0 -1.027556 6.784317 10.475246 38 1 0 0.628400 5.772078 11.981175 39 1 0 3.192619 4.970574 8.627380 40 1 0 1.512954 5.967283 7.114080 41 1 0 1.952787 8.684015 2.394452 42 1 0 0.432514 10.852800 -0.970792 43 1 0 -1.588968 11.502884 0.395275 44 1 0 -0.928843 11.082235 4.836477 45 1 0 -0.243735 10.104462 6.143917 46 1 0 -0.480496 6.499500 3.616464 47 1 0 -2.253837 6.508284 3.627323 48 1 0 -1.373915 7.424031 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912598 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649895 4.233975 4.798171 0.000000 5 N 5.478348 3.878229 5.597858 2.844137 0.000000 6 N 5.966938 5.181417 6.203043 3.087246 1.352380 7 N 7.662304 5.333599 5.655881 4.496135 2.188510 8 N 2.551514 5.245228 7.419560 2.769259 4.370996 9 N 9.342703 12.664011 13.174817 9.013438 10.137356 10 C 7.245811 5.847600 6.185629 4.064761 2.084073 11 C 6.630812 4.027303 5.250116 3.809365 1.344015 12 C 4.116643 2.997533 5.824504 2.421400 1.448513 13 C 4.044732 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994304 5.875191 2.438406 3.848748 15 C 3.698690 3.805796 5.595821 2.957750 5.055971 16 C 1.735132 4.216575 7.166719 2.940513 4.274557 17 C 1.718676 6.329080 9.533681 4.990697 5.948578 18 C 2.540310 6.336586 8.793462 4.088608 5.349916 19 C 8.188292 11.553487 12.277548 7.984610 9.145298 20 C 3.985199 7.619488 9.496120 4.762897 6.048660 21 C 4.700392 8.699378 10.845651 6.079221 7.033777 22 C 6.072946 9.922685 11.644808 6.964019 7.936009 23 C 6.758912 10.192080 11.232524 6.768064 7.978588 24 C 6.291657 9.293156 9.936078 5.616468 7.124707 25 C 4.977409 7.977650 8.996437 4.482278 6.110429 26 C 5.272019 2.370511 3.620362 2.359418 3.015913 27 C 6.427144 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671487 29 C 7.833576 3.614200 2.349418 4.946731 5.143862 30 C 6.920613 2.343969 3.605362 4.795836 4.706530 31 C 5.607243 1.357382 4.059424 3.682316 3.678110 32 H 8.031478 6.921861 6.834312 4.789877 3.126075 33 H 6.815803 3.428443 5.047753 4.298638 2.133718 34 H 4.126721 4.773929 5.744287 0.976756 3.226569 35 H 2.845944 2.276814 6.219222 3.354606 4.119403 36 H 2.454162 7.241803 10.612196 6.053626 6.876721 37 H 4.424173 8.704517 11.368498 6.578867 7.285124 38 H 6.770028 10.780657 12.690457 7.983558 8.781596 39 H 7.115369 9.736180 9.779949 5.803429 7.450130 40 H 4.918855 7.365150 7.991764 3.636775 5.617869 41 H 6.570412 4.507546 2.585150 2.259023 3.775764 42 H 8.865250 4.503370 2.589682 5.989543 6.111276 43 H 7.355782 2.554364 4.505760 5.762298 5.433472 44 H 4.185650 2.295045 6.138840 3.358725 2.074191 45 H 3.534350 3.822509 6.767258 2.725053 2.042800 46 H 4.195652 4.643420 5.469958 2.619015 5.176614 47 H 3.435499 4.390284 6.570782 3.937690 5.960502 48 H 4.593118 3.474835 4.882229 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424560 0.000000 9 N 9.142699 11.224975 7.628818 0.000000 10 C 1.317460 1.358414 5.728657 9.908221 0.000000 11 C 2.200894 1.318890 5.661476 11.305703 2.087221 12 C 2.438190 3.602626 3.365128 10.020818 3.475684 13 C 3.302980 4.416529 2.969017 10.004187 4.296505 14 C 4.613320 5.899419 2.476918 10.046571 5.731519 15 C 5.742058 6.935334 3.180486 10.373908 6.785918 16 C 4.721756 6.437775 1.300355 8.885933 5.991422 17 C 6.056124 8.061196 2.302756 7.749729 7.368551 18 C 5.252280 7.373512 1.381613 6.857546 6.554341 19 C 8.217010 10.357878 6.488716 1.157267 9.068127 20 C 5.625564 7.859904 2.467326 5.383989 6.844070 21 C 6.528500 8.775554 3.729652 4.825812 7.701867 22 C 7.243653 9.488797 4.874544 3.504942 8.308159 23 C 7.164712 9.371582 5.086823 2.591442 8.136718 24 C 6.349277 8.516852 4.253989 3.506255 7.324962 25 C 5.527255 7.722141 2.875680 4.827685 6.637667 26 C 4.031302 4.377952 4.429003 11.343442 4.664794 27 C 4.406025 4.487630 5.191671 11.523261 4.790813 28 C 5.488846 5.064307 6.537643 12.839367 5.638464 29 C 6.178729 5.521608 7.207366 13.921169 6.310846 30 C 5.918380 5.428853 6.683418 13.782413 6.215421 31 C 4.911750 4.875571 5.357618 12.558057 5.440452 32 H 2.098082 2.150770 6.349081 9.607366 1.080977 33 H 3.229779 2.145388 6.157779 12.253270 3.146329 34 H 3.235882 5.018509 1.929502 8.155140 4.373625 35 H 5.091605 6.135382 3.316867 10.938079 6.148663 36 H 6.929983 8.955680 3.345055 7.701093 8.226974 37 H 6.898103 9.097877 4.065633 5.629531 8.095680 38 H 8.071109 10.295275 5.830997 3.486234 9.102927 39 H 6.606448 8.662529 4.894170 3.488738 7.462069 40 H 5.122250 7.213117 2.531135 5.640913 6.210973 41 H 4.199266 4.553908 4.943584 10.726039 4.595089 42 H 7.124683 6.246286 8.280079 14.923854 7.134923 43 H 6.711379 6.097358 7.438468 14.687994 6.981564 44 H 3.264295 3.957650 4.076510 10.949324 4.120785 45 H 2.522153 4.181758 2.755628 9.193598 3.747493 46 H 5.637459 6.960733 3.005687 9.656621 6.664931 47 H 6.639163 7.924169 3.473310 10.550690 7.744965 48 H 6.092311 6.952000 4.187292 11.338678 6.995591 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387881 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895761 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976559 2.526618 1.506870 2.481707 17 C 7.237173 4.808364 4.825884 3.916766 4.665659 18 C 6.682257 4.390945 4.276526 3.673137 4.351137 19 C 10.351932 8.950603 8.926299 8.920867 9.277177 20 C 7.385807 5.362753 5.287019 4.937539 5.489081 21 C 8.364019 6.396547 6.524327 6.143591 6.775148 22 C 9.235692 7.470970 7.588845 7.340810 7.892290 23 C 9.235498 7.660070 7.623384 7.539376 7.942141 24 C 8.358896 6.822843 6.598867 6.600133 6.884972 25 C 7.391431 5.631133 5.347250 5.240380 5.574345 26 C 3.312001 2.515356 1.525467 2.537235 2.998609 27 C 3.731051 3.582971 2.536060 3.621109 3.663298 28 C 4.390888 4.718159 3.805955 4.763975 4.653398 29 C 4.696749 5.075495 4.348072 5.118546 5.093794 30 C 4.365324 4.385766 3.844213 4.417135 4.636445 31 C 3.675486 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222129 6.634954 7.636030 33 H 1.080389 2.862036 3.592710 4.875952 5.919944 34 H 4.384478 2.659770 1.930754 2.487760 3.083552 35 H 4.915118 2.739740 2.163999 1.091829 2.153636 36 H 8.160490 5.769462 5.885363 4.952579 5.662273 37 H 8.605986 6.548402 6.812618 6.305927 7.047807 38 H 10.068599 8.329359 8.548141 8.270002 8.869711 39 H 8.607420 7.279356 6.940867 7.076523 7.227951 40 H 6.849099 5.148788 4.635122 4.618614 4.803474 41 H 4.020823 3.828563 2.732591 3.865132 3.816868 42 H 5.526923 6.122381 5.430866 6.168568 6.056902 43 H 5.009389 5.062145 4.689651 5.088550 5.347403 44 H 2.724518 1.089772 2.184636 2.815752 4.227360 45 H 3.298826 1.089333 2.176866 2.736185 4.181811 46 H 6.072205 4.220914 2.782428 2.168840 1.091215 47 H 6.848094 4.711701 3.512103 2.171720 1.091911 48 H 5.883368 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717862 3.027460 2.501069 3.716758 1.398980 22 C 5.973235 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160342 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254576 5.763593 10.293902 6.770145 27 C 4.878027 7.244880 6.564949 10.538139 7.382441 28 C 6.127616 8.532008 7.913569 11.874382 8.759858 29 C 6.575957 8.988994 8.555621 12.916948 9.552388 30 C 5.869606 8.217456 7.963347 12.727858 9.094800 31 C 4.530671 6.859865 6.611976 11.483299 7.765742 32 H 6.776104 7.968596 7.066427 8.861419 7.144869 33 H 5.741009 7.650164 7.229979 11.269659 8.082855 34 H 2.448335 4.198271 3.183707 7.098948 3.787537 35 H 2.120210 4.266230 4.331741 9.798995 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820734 2.742284 2.723915 4.581859 2.158092 38 H 6.859419 5.066811 4.644552 2.672308 3.401577 39 H 6.183861 5.870725 4.631890 2.673248 3.401376 40 H 3.783051 4.021842 2.686339 4.590884 2.147741 41 H 4.900823 7.148289 6.294731 9.783828 6.925962 42 H 7.639238 10.054334 9.631251 13.935242 10.622325 43 H 6.509880 8.772613 8.658956 13.615408 9.865338 44 H 3.390303 5.162765 5.012901 9.863223 6.125601 45 H 2.567132 3.953406 3.546067 8.109801 4.479581 46 H 2.769494 4.793364 4.199239 8.596859 5.102575 47 H 2.685397 4.465275 4.391483 9.444818 5.586438 48 H 3.436861 5.699099 5.407456 10.257632 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034607 9.074352 9.030407 7.929623 6.722187 27 C 8.706915 9.614752 9.372733 8.158673 7.075346 28 C 10.087037 10.996344 10.732077 9.497200 8.436743 29 C 10.841949 11.850222 11.712325 10.532918 9.391952 30 C 10.317999 11.425045 11.449084 10.364578 9.136114 31 C 8.964110 10.093785 10.177023 9.143583 7.884617 32 H 7.911669 8.349628 8.073688 7.316561 6.821295 33 H 9.087925 10.044839 10.102608 9.209388 8.161419 34 H 5.111333 6.001100 5.843994 4.730835 3.544390 35 H 6.797345 8.065863 8.394497 7.543129 6.170681 36 H 2.929069 4.246124 5.260300 5.270808 4.274887 37 H 1.083932 2.131890 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269360 9.062953 8.689305 7.422386 6.439949 42 H 11.918761 12.916350 12.750171 11.550393 10.430806 43 H 11.041110 12.200250 12.307981 11.270257 10.009322 44 H 7.080211 8.232712 8.543689 7.774571 6.545553 45 H 5.411012 6.505206 6.800846 6.088240 4.905766 46 H 6.455758 7.444904 7.324890 6.171370 4.940090 47 H 6.781055 7.939143 8.094382 7.132321 5.818819 48 H 7.837396 8.942187 8.944723 7.837482 6.554488 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634993 5.624297 6.446015 7.207826 7.217138 33 H 3.157146 3.669722 4.074492 4.071766 3.605428 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036354 4.988120 5.044747 4.092803 36 H 7.308937 8.320417 9.602255 10.029064 9.213594 37 H 8.333505 9.146150 10.511871 11.152746 10.504688 38 H 10.049769 10.635839 12.019129 12.842933 12.371292 39 H 8.154126 8.199407 9.485676 10.614098 10.587032 40 H 5.908095 6.144756 7.484253 8.489278 8.325880 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983701 4.915475 4.970133 4.035680 45 H 3.460783 4.488897 5.708139 6.128151 5.421873 46 H 3.319671 3.649496 4.729396 5.435580 5.219405 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194764 3.928536 4.238828 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478629 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004063 4.964426 0.000000 35 H 2.826505 7.126599 4.787630 3.488938 0.000000 36 H 7.858770 8.777900 8.578488 5.238597 5.210597 37 H 9.129099 8.372599 9.263806 5.639262 6.806682 38 H 11.024707 9.101923 10.881021 7.023360 8.932362 39 H 9.441596 7.364026 9.483545 5.015666 8.082008 40 H 7.132759 6.461852 7.580622 2.761145 5.632130 41 H 3.363317 5.285644 4.228064 3.181217 4.520389 42 H 3.383823 7.987963 4.836155 6.933093 6.051104 43 H 2.132349 8.003788 4.109337 6.554703 4.561180 44 H 2.796549 5.157872 2.684935 3.642909 2.565386 45 H 4.097463 4.597676 3.787434 2.557342 3.027417 46 H 4.243297 7.408116 6.250051 2.659233 3.059987 47 H 4.430734 8.591761 6.841205 3.889458 2.515438 48 H 3.071873 7.889220 5.747747 3.759638 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708825 2.456551 0.000000 39 H 6.282360 4.951177 4.297159 0.000000 40 H 4.743928 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819894 10.106366 7.360449 5.463421 42 H 11.090378 12.235038 13.914222 11.590672 9.507933 43 H 9.719733 11.143871 13.114570 11.545657 9.241598 44 H 6.058449 7.090667 9.037117 8.289137 6.108403 45 H 4.861899 5.513451 7.321458 6.658297 4.598197 46 H 5.801126 6.886456 8.469190 6.398332 4.060839 47 H 5.352424 6.962327 8.867701 7.551755 5.161285 48 H 6.692323 8.111156 9.929697 8.105127 5.719184 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969113 4.509655 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490886 6.389658 6.052985 4.763498 4.409062 47 H 4.893819 6.872697 5.986169 4.913114 4.827655 48 H 3.557318 5.134215 4.548549 4.419579 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751246219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000009 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2070 1018. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000006 0.000000378 -0.000000031 2 9 0.000000256 0.000000830 0.000000455 3 9 -0.000000043 0.000000593 0.000000069 4 8 -0.000000087 0.000000054 -0.000000015 5 7 0.000000306 -0.000000332 0.000000567 6 7 0.000000282 -0.000000144 0.000000219 7 7 0.000001035 -0.000000263 0.000000581 8 7 -0.000000129 -0.000000102 -0.000000081 9 7 -0.000000357 -0.000001744 -0.000000716 10 6 0.000000495 -0.000000423 0.000000534 11 6 0.000000521 -0.000000121 0.000000624 12 6 0.000000323 0.000000135 0.000000356 13 6 0.000000133 0.000000443 0.000000071 14 6 -0.000000074 0.000000400 0.000000057 15 6 -0.000000278 0.000000608 -0.000000187 16 6 -0.000000251 0.000000290 -0.000000082 17 6 -0.000000087 -0.000000030 -0.000000148 18 6 -0.000000177 -0.000000148 -0.000000216 19 6 -0.000000807 -0.000001175 -0.000001062 20 6 -0.000000235 -0.000000492 -0.000000374 21 6 -0.000000142 -0.000000671 -0.000000283 22 6 0.000000027 -0.000001060 -0.000000524 23 6 -0.000000346 -0.000001126 -0.000000494 24 6 -0.000000485 -0.000000968 -0.000000401 25 6 -0.000000283 -0.000000710 -0.000000429 26 6 0.000000119 0.000000467 0.000000179 27 6 -0.000000062 0.000000483 0.000000140 28 6 0.000000045 0.000000626 0.000000216 29 6 0.000000159 0.000000906 0.000000313 30 6 0.000000211 0.000000965 0.000000413 31 6 0.000000296 0.000000687 0.000000425 32 1 0.000000528 -0.000000685 0.000000403 33 1 0.000000570 0.000000252 0.000000532 34 1 -0.000000077 -0.000000077 -0.000000109 35 1 0.000000022 0.000000632 0.000000160 36 1 -0.000000124 -0.000000075 -0.000000134 37 1 -0.000000130 -0.000000525 -0.000000238 38 1 -0.000000223 -0.000001066 -0.000000519 39 1 -0.000000549 -0.000001038 -0.000000702 40 1 -0.000000407 -0.000000511 -0.000000488 41 1 -0.000000077 0.000000261 -0.000000039 42 1 0.000000163 0.000001056 0.000000377 43 1 0.000000305 0.000001163 0.000000542 44 1 0.000000423 0.000000304 0.000000480 45 1 0.000000313 -0.000000008 0.000000231 46 1 -0.000000418 0.000000447 -0.000000316 47 1 -0.000000403 0.000000728 -0.000000247 48 1 -0.000000287 0.000000790 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001744 RMS 0.000000495 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 0.000000103 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= -3.18D-12 DEPred=-1.14D-11 R= 2.80D-01 Trust test= 2.80D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.76388563D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23698 0.76302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 0.00000 -0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 0.00000 2.95424 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.185372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977008 7.926770 6.671599 2 9 0 -1.995471 10.816292 2.821815 3 9 0 2.361789 9.384840 -0.060044 4 8 0 1.085298 8.420441 4.463555 5 7 0 1.126578 11.194114 5.091346 6 7 0 2.136237 10.915693 5.946917 7 7 0 2.712304 12.610437 4.572620 8 7 0 -0.491013 7.381821 6.489710 9 7 0 3.766936 4.254408 11.993165 10 6 0 3.059181 11.788206 5.596779 11 6 0 1.491622 12.203742 4.282785 12 6 0 -0.102518 10.427937 5.113347 13 6 0 -0.055456 9.191602 4.176692 14 6 0 -1.349966 8.337167 4.372014 15 6 0 -1.364797 7.114927 3.443281 16 6 0 -1.476351 7.878741 5.801885 17 6 0 -2.193029 7.230523 8.033386 18 6 0 -0.873612 7.014397 7.765434 19 6 0 2.984406 4.723152 11.280990 20 6 0 0.121738 6.432064 8.682925 21 6 0 -0.114308 6.373272 10.060594 22 6 0 0.817883 5.811693 10.914939 23 6 0 2.013770 5.303424 10.398941 24 6 0 2.264814 5.364305 9.025745 25 6 0 1.323501 5.925054 8.179359 26 6 0 0.066498 9.650689 2.727066 27 6 0 1.175795 9.299308 1.962191 28 6 0 1.278327 9.739983 0.654535 29 6 0 0.313165 10.529155 0.055916 30 6 0 -0.798743 10.887121 0.807611 31 6 0 -0.898471 10.445635 2.113512 32 1 0 4.014099 11.838667 6.100859 33 1 0 0.844460 12.606679 3.517236 34 1 0 0.922080 7.982242 5.321107 35 1 0 -2.207823 8.970842 4.138288 36 1 0 -2.743219 7.005214 8.934118 37 1 0 -1.027528 6.784364 10.475250 38 1 0 0.628427 5.772118 11.981177 39 1 0 3.192596 4.970521 8.627365 40 1 0 1.512932 5.967238 7.114069 41 1 0 1.952792 8.684025 2.394458 42 1 0 0.432517 10.852797 -0.970794 43 1 0 -1.588971 11.502873 0.395266 44 1 0 -0.928852 11.082240 4.836467 45 1 0 -0.243751 10.104470 6.143914 46 1 0 -0.480485 6.499501 3.616468 47 1 0 -2.253826 6.508277 3.627323 48 1 0 -1.373906 7.424026 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912595 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649892 4.233975 4.798171 0.000000 5 N 5.478336 3.878235 5.597860 2.844132 0.000000 6 N 5.966917 5.181424 6.203061 3.087250 1.352380 7 N 7.662293 5.333613 5.655875 4.496122 2.188510 8 N 2.551514 5.245230 7.419558 2.769258 4.370996 9 N 9.342702 12.664016 13.174810 9.013436 10.137362 10 C 7.245792 5.847611 6.185643 4.064757 2.084073 11 C 6.630805 4.027315 5.250101 3.809349 1.344015 12 C 4.116635 2.997534 5.824503 2.421399 1.448513 13 C 4.044728 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698696 3.805794 5.595822 2.957751 5.055971 16 C 1.735131 4.216575 7.166719 2.940512 4.274553 17 C 1.718676 6.329079 9.533680 4.990694 5.948567 18 C 2.540310 6.336587 8.793459 4.088605 5.349911 19 C 8.188291 11.553491 12.277542 7.984608 9.145303 20 C 3.985199 7.619491 9.496116 4.762895 6.048658 21 C 4.700393 8.699374 10.845640 6.079210 7.033757 22 C 6.072947 9.922682 11.644796 6.964010 7.935993 23 C 6.758912 10.192083 11.232517 6.768062 7.978591 24 C 6.291656 9.293166 9.936079 5.616476 7.124729 25 C 4.977408 7.977660 8.996440 4.482287 6.110450 26 C 5.272017 2.370511 3.620362 2.359418 3.015916 27 C 6.427143 3.618994 2.345918 2.652814 3.658459 28 C 7.589511 4.071031 1.345600 4.035726 4.671489 29 C 7.833576 3.614200 2.349418 4.946731 5.143867 30 C 6.920612 2.343969 3.605362 4.795836 4.706536 31 C 5.607241 1.357382 4.059424 3.682316 3.678116 32 H 8.031455 6.921872 6.834334 4.789876 3.126075 33 H 6.815804 3.428456 5.047719 4.298617 2.133718 34 H 4.126718 4.773929 5.744286 0.976756 3.226567 35 H 2.845944 2.276813 6.219223 3.354606 4.119404 36 H 2.454163 7.241802 10.612195 6.053622 6.876708 37 H 4.424175 8.704506 11.368481 6.578849 7.285087 38 H 6.770030 10.780651 12.690441 7.983544 8.781570 39 H 7.115367 9.736195 9.779956 5.803445 7.450166 40 H 4.918852 7.365165 7.991775 3.636798 5.617910 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865251 4.503370 2.589682 5.989543 6.111281 43 H 7.355781 2.554364 4.505760 5.762298 5.433480 44 H 4.185647 2.295044 6.138836 3.358725 2.074192 45 H 3.534335 3.822506 6.767259 2.725055 2.042799 46 H 4.195658 4.643419 5.469958 2.619016 5.176612 47 H 3.435510 4.390283 6.570783 3.937691 5.960501 48 H 4.593124 3.474833 4.882231 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436814 6.424555 0.000000 9 N 9.142702 11.224970 7.628817 0.000000 10 C 1.317460 1.358414 5.728650 9.908218 0.000000 11 C 2.200894 1.318890 5.661474 11.305703 2.087221 12 C 2.438190 3.602626 3.365134 10.020830 3.475684 13 C 3.302984 4.416525 2.969018 10.004189 4.296506 14 C 4.613320 5.899417 2.476918 10.046569 5.731518 15 C 5.742060 6.935330 3.180482 10.373898 6.785917 16 C 4.721748 6.437769 1.300355 8.885933 5.991414 17 C 6.056102 8.061183 2.302756 7.749728 7.368530 18 C 5.252267 7.373502 1.381613 6.857546 6.554326 19 C 8.217012 10.357873 6.488715 1.157267 9.068121 20 C 5.625555 7.859894 2.467325 5.383989 6.844057 21 C 6.528466 8.775524 3.729650 4.825812 7.701830 22 C 7.243626 9.488770 4.874542 3.504942 8.308125 23 C 7.164711 9.371575 5.086822 2.591442 8.136710 24 C 6.349301 8.516866 4.253990 3.506254 7.324980 25 C 5.527279 7.722156 2.875682 4.827685 6.637685 26 C 4.031314 4.377953 4.429003 11.343441 4.664802 27 C 4.406040 4.487625 5.191670 11.523258 4.790824 28 C 5.488862 5.064306 6.537642 12.839362 5.638478 29 C 6.178745 5.521614 7.207366 13.921167 6.310862 30 C 5.918394 5.428864 6.683418 13.782413 6.215437 31 C 4.911761 4.875580 5.357619 12.558059 5.440465 32 H 2.098082 2.150770 6.349073 9.607359 1.080977 33 H 3.229779 2.145388 6.157778 12.253271 3.146329 34 H 3.235884 5.018498 1.929501 8.155140 4.373621 35 H 5.091605 6.135385 3.316867 10.938079 6.148664 36 H 6.929957 8.955665 3.345055 7.701092 8.226949 37 H 6.898050 9.097830 4.065628 5.629532 8.095623 38 H 8.071069 10.295235 5.830995 3.486234 9.102880 39 H 6.606494 8.662561 4.894172 3.488737 7.462110 40 H 5.122300 7.213151 2.531139 5.640913 6.211016 41 H 4.199281 4.553896 4.943583 10.726033 4.595095 42 H 7.124700 6.246293 8.280079 14.923850 7.134940 43 H 6.711392 6.097373 7.438469 14.687996 6.981581 44 H 3.264293 3.957654 4.076520 10.949339 4.120785 45 H 2.522148 4.181758 2.755636 9.193615 3.747490 46 H 5.637462 6.960724 3.005681 9.656607 6.664929 47 H 6.639163 7.924166 3.473305 10.550678 7.744963 48 H 6.092317 6.951998 4.187288 11.338667 6.995594 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387875 1.551793 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895756 3.918993 2.562195 1.535135 0.000000 16 C 5.460967 2.976559 2.526617 1.506870 2.481707 17 C 7.237166 4.808359 4.825882 3.916767 4.665662 18 C 6.682251 4.390946 4.276525 3.673136 4.351135 19 C 10.351932 8.950614 8.926301 8.920865 9.277167 20 C 7.385803 5.362758 5.287020 4.937538 5.489077 21 C 8.363998 6.396538 6.524319 6.143588 6.775146 22 C 9.235675 7.470965 7.588839 7.340807 7.892287 23 C 9.235497 7.660080 7.623385 7.539374 7.942132 24 C 8.358912 6.822866 6.598876 6.600133 6.884959 25 C 7.391447 5.631156 5.347261 5.240381 5.574333 26 C 3.311996 2.515356 1.525467 2.537235 2.998609 27 C 3.731037 3.582970 2.536060 3.621110 3.663299 28 C 4.390877 4.718158 3.805955 4.763976 4.653399 29 C 4.696746 5.075495 4.348072 5.118547 5.093795 30 C 4.365328 4.385766 3.844213 4.417135 4.636445 31 C 3.675490 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222131 6.634953 7.636031 33 H 1.080389 2.862037 3.592699 4.875950 5.919935 34 H 4.384467 2.659773 1.930754 2.487759 3.083549 35 H 4.915121 2.739740 2.163999 1.091829 2.153636 36 H 8.160483 5.769456 5.885360 4.952579 5.662277 37 H 8.605952 6.548380 6.812602 6.305922 7.047810 38 H 10.068572 8.329347 8.548131 8.269998 8.869710 39 H 8.607449 7.279388 6.940883 7.076524 7.227935 40 H 6.849132 5.148825 4.635142 4.618616 4.803457 41 H 4.020804 3.828562 2.732591 3.865132 3.816869 42 H 5.526920 6.122380 5.430866 6.168569 6.056902 43 H 5.009398 5.062145 4.689651 5.088550 5.347403 44 H 2.724523 1.089772 2.184637 2.815755 4.227362 45 H 3.298828 1.089333 2.176866 2.736183 4.181810 46 H 6.072195 4.220915 2.782429 2.168840 1.091215 47 H 6.848090 4.711702 3.512104 2.171720 1.091911 48 H 5.883363 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763592 10.293901 6.770144 27 C 4.878026 7.244878 6.564947 10.538135 7.382438 28 C 6.127616 8.532007 7.913567 11.874377 8.759856 29 C 6.575957 8.988994 8.555620 12.916945 9.552386 30 C 5.869606 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859864 6.611976 11.483300 7.765743 32 H 6.776094 7.968569 7.066408 8.861410 7.144851 33 H 5.741009 7.650164 7.229978 11.269660 8.082855 34 H 2.448333 4.198267 3.183704 7.098947 3.787535 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742289 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644553 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021837 2.686338 4.590884 2.147741 41 H 4.900822 7.148287 6.294728 9.783822 6.925958 42 H 7.639238 10.054333 9.631250 13.935239 10.622323 43 H 6.509880 8.772613 8.658956 13.615409 9.865339 44 H 3.390308 5.162766 5.012908 9.863238 6.125611 45 H 2.567130 3.953399 3.546069 8.109817 4.479590 46 H 2.769494 4.793367 4.199236 8.596847 5.102568 47 H 2.685397 4.465280 4.391481 9.444806 5.586432 48 H 3.436861 5.699102 5.407454 10.257623 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034599 9.074345 9.030407 7.929630 6.722195 27 C 8.706905 9.614742 9.372729 8.158678 7.075351 28 C 10.087027 10.996334 10.732073 9.497204 8.436747 29 C 10.841940 11.850214 11.712322 10.532922 9.391957 30 C 10.317993 11.425039 11.449084 10.364584 9.136121 31 C 8.964104 10.093780 10.177024 9.143591 7.884625 32 H 7.911624 8.349586 8.073676 7.316580 6.821313 33 H 9.087911 10.044827 10.102608 9.209401 8.161433 34 H 5.111323 6.001091 5.843993 4.730843 3.544399 35 H 6.797344 8.065861 8.394497 7.543131 6.170683 36 H 2.929074 4.246127 5.260298 5.270804 4.274882 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269348 9.062941 8.689300 7.422390 6.439954 42 H 11.918753 12.916342 12.750168 11.550396 10.430811 43 H 11.041105 12.200245 12.307982 11.270264 10.009329 44 H 7.080209 8.232713 8.543703 7.774595 6.545578 45 H 5.411005 6.505204 6.800860 6.088269 4.905796 46 H 6.455755 7.444899 7.324878 6.171354 4.940074 47 H 6.781057 7.939142 8.094372 7.132302 5.818802 48 H 7.837394 8.942183 8.944715 7.837470 6.554477 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635005 5.624312 6.446035 7.207848 7.217157 33 H 3.157130 3.669694 4.074463 4.071746 3.605421 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092804 36 H 7.308936 8.320415 9.602254 10.029063 9.213594 37 H 8.333491 9.146134 10.511855 11.152733 10.504675 38 H 10.049758 10.635825 12.019116 12.842922 12.371283 39 H 8.154139 8.199417 9.485685 10.614107 10.587044 40 H 5.908111 6.144771 7.484265 8.489290 8.325893 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736719 3.983698 4.915470 4.970129 4.035676 45 H 3.460783 4.488898 5.708139 6.128151 5.421871 46 H 3.319671 3.649496 4.729397 5.435580 5.219404 47 H 4.008631 4.724916 5.635380 5.959183 5.407617 48 H 2.672430 3.194765 3.928537 4.238829 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478643 0.000000 33 H 3.111007 4.160716 0.000000 34 H 4.435242 5.004060 4.964413 0.000000 35 H 2.826505 7.126600 4.787635 3.488938 0.000000 36 H 7.858769 8.777869 8.578489 5.238593 5.210598 37 H 9.129086 8.372532 9.263782 5.639245 6.806679 38 H 11.024699 9.101865 10.881001 7.023348 8.932360 39 H 9.441609 7.364071 9.483569 5.015680 8.082011 40 H 7.132774 6.461897 7.580649 2.761170 5.632133 41 H 3.363317 5.285656 4.228031 3.181217 4.520390 42 H 3.383823 7.987987 4.836136 6.933093 6.051105 43 H 2.132349 8.003808 4.109340 6.554703 4.561181 44 H 2.796547 5.157871 2.684944 3.642913 2.565390 45 H 4.097461 4.597672 3.787439 2.557347 3.027413 46 H 4.243296 7.408116 6.250037 2.659230 3.059987 47 H 4.430734 8.591760 6.841200 3.889455 2.515438 48 H 3.071872 7.889225 5.747736 3.759635 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316778 0.000000 38 H 4.708831 2.456551 0.000000 39 H 6.282354 4.951177 4.297158 0.000000 40 H 4.743921 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819877 10.106351 7.360459 5.463436 42 H 11.090378 12.235024 13.914210 11.590680 9.507944 43 H 9.719733 11.143860 13.114562 11.545668 9.241611 44 H 6.058450 7.090652 9.037112 8.289171 6.108438 45 H 4.861889 5.513428 7.321448 6.658336 4.598241 46 H 5.801130 6.886457 8.469186 6.398312 4.060816 47 H 5.352431 6.962337 8.867704 7.551730 5.161258 48 H 6.692327 8.111157 9.929695 8.105112 5.719169 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474228 5.969108 4.509651 0.000000 45 H 4.571748 7.185847 6.067297 1.770541 0.000000 46 H 3.490887 6.389659 6.052984 4.763500 4.409062 47 H 4.893820 6.872698 5.986169 4.913118 4.827653 48 H 3.557319 5.134216 4.548549 4.419580 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753047095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000006 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3568 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 1505. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000081 0.000000345 0.000000026 2 9 0.000000308 0.000000822 0.000000459 3 9 -0.000000063 0.000000580 0.000000087 4 8 -0.000000038 0.000000048 -0.000000044 5 7 0.000000407 -0.000000006 0.000000342 6 7 0.000000471 -0.000000481 0.000000352 7 7 0.000000552 -0.000000259 0.000000559 8 7 -0.000000150 -0.000000034 -0.000000161 9 7 -0.000000478 -0.000001657 -0.000000816 10 6 0.000000568 -0.000000433 0.000000463 11 6 0.000000640 0.000000055 0.000000600 12 6 0.000000267 0.000000127 0.000000345 13 6 0.000000076 0.000000224 0.000000155 14 6 -0.000000074 0.000000471 0.000000020 15 6 -0.000000306 0.000000615 -0.000000174 16 6 -0.000000070 0.000000234 -0.000000004 17 6 -0.000000145 -0.000000011 -0.000000138 18 6 -0.000000173 -0.000000164 -0.000000252 19 6 -0.000000465 -0.000001391 -0.000000753 20 6 -0.000000239 -0.000000503 -0.000000311 21 6 -0.000000215 -0.000000706 -0.000000324 22 6 -0.000000279 -0.000000994 -0.000000482 23 6 -0.000000330 -0.000001117 -0.000000577 24 6 -0.000000394 -0.000000902 -0.000000570 25 6 -0.000000315 -0.000000606 -0.000000483 26 6 0.000000083 0.000000513 0.000000201 27 6 0.000000048 0.000000427 0.000000072 28 6 0.000000048 0.000000652 0.000000136 29 6 0.000000137 0.000000898 0.000000356 30 6 0.000000257 0.000000956 0.000000425 31 6 0.000000147 0.000000802 0.000000334 32 1 0.000000575 -0.000000728 0.000000419 33 1 0.000000627 0.000000223 0.000000697 34 1 -0.000000105 -0.000000074 -0.000000107 35 1 0.000000030 0.000000647 0.000000159 36 1 -0.000000131 -0.000000066 -0.000000152 37 1 -0.000000118 -0.000000625 -0.000000249 38 1 -0.000000246 -0.000001145 -0.000000466 39 1 -0.000000478 -0.000000983 -0.000000692 40 1 -0.000000365 -0.000000457 -0.000000462 41 1 -0.000000079 0.000000233 -0.000000022 42 1 0.000000169 0.000001050 0.000000388 43 1 0.000000330 0.000001160 0.000000567 44 1 0.000000396 0.000000314 0.000000467 45 1 0.000000283 -0.000000025 0.000000295 46 1 -0.000000396 0.000000440 -0.000000308 47 1 -0.000000396 0.000000737 -0.000000247 48 1 -0.000000288 0.000000795 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001657 RMS 0.000000489 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 0.000000030 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -2.32D-11 DEPred=-5.19D-11 R= 4.47D-01 Trust test= 4.47D-01 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.25666244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78740 0.21260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 -0.00000 0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 0.00000 2.61087 R15 2.18692 0.00000 -0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 -0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 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-0.00030 D98 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.12619 -0.00000 -0.00000 0.00000 -0.00000 -3.12619 D102 0.01442 -0.00000 -0.00000 0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 -0.00000 0.00000 -0.01244 D106 3.12601 0.00000 0.00000 -0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 -0.00000 0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 -0.00000 0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 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=-3.395203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977009 7.926767 6.671598 2 9 0 -1.995469 10.816294 2.821817 3 9 0 2.361786 9.384838 -0.060046 4 8 0 1.085298 8.420439 4.463554 5 7 0 1.126581 11.194113 5.091344 6 7 0 2.136242 10.915690 5.946912 7 7 0 2.712305 12.610437 4.572617 8 7 0 -0.491013 7.381822 6.489711 9 7 0 3.766936 4.254413 11.993168 10 6 0 3.059185 11.788204 5.596774 11 6 0 1.491622 12.203743 4.282785 12 6 0 -0.102516 10.427936 5.113348 13 6 0 -0.055456 9.191601 4.176693 14 6 0 -1.349966 8.337168 4.372015 15 6 0 -1.364799 7.114928 3.443280 16 6 0 -1.476352 7.878741 5.801885 17 6 0 -2.193030 7.230520 8.033385 18 6 0 -0.873613 7.014396 7.765434 19 6 0 2.984406 4.723156 11.280992 20 6 0 0.121738 6.432064 8.682926 21 6 0 -0.114312 6.373266 10.060593 22 6 0 0.817879 5.811688 10.914939 23 6 0 2.013769 5.303426 10.398943 24 6 0 2.264817 5.364313 9.025748 25 6 0 1.323504 5.925061 8.179362 26 6 0 0.066498 9.650689 2.727067 27 6 0 1.175794 9.299307 1.962190 28 6 0 1.278325 9.739983 0.654534 29 6 0 0.313164 10.529156 0.055917 30 6 0 -0.798743 10.887123 0.807613 31 6 0 -0.898471 10.445636 2.113514 32 1 0 4.014105 11.838664 6.100850 33 1 0 0.844458 12.606681 3.517239 34 1 0 0.922080 7.982241 5.321106 35 1 0 -2.207823 8.970843 4.138289 36 1 0 -2.743221 7.005209 8.934116 37 1 0 -1.027536 6.784353 10.475249 38 1 0 0.628420 5.772108 11.981176 39 1 0 3.192602 4.970535 8.627369 40 1 0 1.512937 5.967249 7.114072 41 1 0 1.952791 8.684023 2.394456 42 1 0 0.432516 10.852798 -0.970794 43 1 0 -1.588971 11.502876 0.395269 44 1 0 -0.928850 11.082239 4.836470 45 1 0 -0.243747 10.104468 6.143915 46 1 0 -0.480488 6.499501 3.616467 47 1 0 -2.253829 6.508279 3.627323 48 1 0 -1.373908 7.424027 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912596 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478340 3.878234 5.597859 2.844132 0.000000 6 N 5.966923 5.181422 6.203057 3.087249 1.352380 7 N 7.662297 5.333610 5.655875 4.496124 2.188510 8 N 2.551514 5.245229 7.419559 2.769258 4.370996 9 N 9.342702 12.664015 13.174812 9.013436 10.137360 10 C 7.245798 5.847608 6.185640 4.064758 2.084073 11 C 6.630809 4.027313 5.250103 3.809352 1.344015 12 C 4.116638 2.997534 5.824503 2.421399 1.448513 13 C 4.044729 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698694 3.805795 5.595822 2.957751 5.055971 16 C 1.735131 4.216575 7.166719 2.940512 4.274554 17 C 1.718676 6.329080 9.533680 4.990695 5.948571 18 C 2.540310 6.336587 8.793460 4.088606 5.349913 19 C 8.188291 11.553490 12.277543 7.984609 9.145301 20 C 3.985199 7.619490 9.496117 4.762896 6.048659 21 C 4.700393 8.699375 10.845643 6.079213 7.033763 22 C 6.072947 9.922683 11.644799 6.964012 7.935997 23 C 6.758912 10.192083 11.232519 6.768063 7.978590 24 C 6.291656 9.293164 9.936079 5.616474 7.124723 25 C 4.977408 7.977658 8.996439 4.482285 6.110445 26 C 5.272018 2.370511 3.620362 2.359419 3.015915 27 C 6.427143 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671488 29 C 7.833576 3.614200 2.349418 4.946731 5.143865 30 C 6.920613 2.343969 3.605362 4.795836 4.706535 31 C 5.607242 1.357382 4.059424 3.682316 3.678115 32 H 8.031462 6.921870 6.834329 4.789876 3.126075 33 H 6.815805 3.428452 5.047724 4.298620 2.133718 34 H 4.126719 4.773929 5.744287 0.976756 3.226567 35 H 2.845944 2.276814 6.219223 3.354606 4.119404 36 H 2.454163 7.241802 10.612195 6.053623 6.876713 37 H 4.424175 8.704509 11.368486 6.578854 7.285097 38 H 6.770029 10.780652 12.690445 7.983548 8.781576 39 H 7.115367 9.736191 9.779954 5.803441 7.450157 40 H 4.918853 7.365161 7.991772 3.636793 5.617900 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865251 4.503370 2.589682 5.989543 6.111280 43 H 7.355781 2.554364 4.505760 5.762298 5.433478 44 H 4.185649 2.295045 6.138837 3.358725 2.074192 45 H 3.534340 3.822507 6.767259 2.725055 2.042799 46 H 4.195656 4.643419 5.469958 2.619016 5.176612 47 H 3.435507 4.390283 6.570783 3.937691 5.960501 48 H 4.593122 3.474834 4.882230 3.363346 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436815 6.424556 0.000000 9 N 9.142701 11.224970 7.628818 0.000000 10 C 1.317460 1.358414 5.728652 9.908218 0.000000 11 C 2.200894 1.318890 5.661474 11.305702 2.087221 12 C 2.438190 3.602627 3.365133 10.020827 3.475684 13 C 3.302983 4.416526 2.969017 10.004188 4.296506 14 C 4.613320 5.899417 2.476918 10.046569 5.731518 15 C 5.742060 6.935330 3.180483 10.373901 6.785918 16 C 4.721750 6.437771 1.300355 8.885933 5.991416 17 C 6.056108 8.061187 2.302756 7.749728 7.368536 18 C 5.252271 7.373505 1.381613 6.857546 6.554330 19 C 8.217011 10.357873 6.488715 1.157267 9.068122 20 C 5.625557 7.859896 2.467325 5.383989 6.844061 21 C 6.528475 8.775531 3.729650 4.825812 7.701839 22 C 7.243632 9.488777 4.874543 3.504942 8.308133 23 C 7.164711 9.371576 5.086823 2.591442 8.136712 24 C 6.349295 8.516862 4.253990 3.506254 7.324975 25 C 5.527273 7.722152 2.875682 4.827685 6.637680 26 C 4.031312 4.377952 4.429003 11.343441 4.664800 27 C 4.406037 4.487625 5.191671 11.523259 4.790821 28 C 5.488859 5.064305 6.537642 12.839364 5.638475 29 C 6.178742 5.521612 7.207366 13.921168 6.310858 30 C 5.918391 5.428861 6.683418 13.782413 6.215433 31 C 4.911759 4.875578 5.357619 12.558058 5.440462 32 H 2.098082 2.150770 6.349075 9.607360 1.080977 33 H 3.229779 2.145388 6.157778 12.253270 3.146329 34 H 3.235884 5.018500 1.929501 8.155140 4.373622 35 H 5.091605 6.135385 3.316867 10.938079 6.148664 36 H 6.929964 8.955670 3.345055 7.701092 8.226956 37 H 6.898063 9.097842 4.065629 5.629532 8.095637 38 H 8.071078 10.295245 5.830995 3.486233 9.102891 39 H 6.606483 8.662552 4.894171 3.488737 7.462099 40 H 5.122288 7.213142 2.531138 5.640912 6.211005 41 H 4.199278 4.553897 4.943583 10.726035 4.595094 42 H 7.124696 6.246290 8.280079 14.923851 7.134936 43 H 6.711389 6.097369 7.438469 14.687996 6.981577 44 H 3.264293 3.957653 4.076517 10.949335 4.120785 45 H 2.522149 4.181758 2.755634 9.193611 3.747491 46 H 5.637462 6.960725 3.005683 9.656611 6.664929 47 H 6.639163 7.924166 3.473307 10.550681 7.744964 48 H 6.092316 6.951997 4.187289 11.338670 6.995593 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387876 1.551793 0.000000 14 C 4.799269 2.544999 1.563318 0.000000 15 C 5.895757 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976559 2.526618 1.506870 2.481707 17 C 7.237169 4.808362 4.825883 3.916767 4.665661 18 C 6.682253 4.390946 4.276525 3.673136 4.351136 19 C 10.351932 8.950611 8.926300 8.920865 9.277170 20 C 7.385804 5.362757 5.287020 4.937538 5.489078 21 C 8.364004 6.396540 6.524321 6.143589 6.775147 22 C 9.235679 7.470966 7.588840 7.340808 7.892288 23 C 9.235497 7.660077 7.623385 7.539375 7.942135 24 C 8.358907 6.822860 6.598874 6.600133 6.884962 25 C 7.391442 5.631151 5.347258 5.240381 5.574336 26 C 3.311996 2.515356 1.525467 2.537235 2.998609 27 C 3.731039 3.582970 2.536060 3.621109 3.663298 28 C 4.390878 4.718159 3.805955 4.763976 4.653399 29 C 4.696746 5.075495 4.348072 5.118546 5.093795 30 C 4.365327 4.385766 3.844213 4.417135 4.636445 31 C 3.675489 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222131 6.634954 7.636031 33 H 1.080389 2.862037 3.592701 4.875950 5.919936 34 H 4.384469 2.659772 1.930754 2.487759 3.083550 35 H 4.915120 2.739740 2.163999 1.091829 2.153636 36 H 8.160486 5.769459 5.885361 4.952579 5.662276 37 H 8.605961 6.548385 6.812606 6.305923 7.047809 38 H 10.068579 8.329350 8.548133 8.269999 8.869710 39 H 8.607441 7.279380 6.940879 7.076524 7.227939 40 H 6.849123 5.148816 4.635137 4.618615 4.803462 41 H 4.020807 3.828562 2.732591 3.865132 3.816869 42 H 5.526920 6.122380 5.430866 6.168569 6.056902 43 H 5.009396 5.062145 4.689651 5.088550 5.347403 44 H 2.724522 1.089772 2.184637 2.815754 4.227362 45 H 3.298828 1.089333 2.176866 2.736184 4.181810 46 H 6.072197 4.220915 2.782429 2.168840 1.091215 47 H 6.848091 4.711702 3.512103 2.171720 1.091911 48 H 5.883363 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501069 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933550 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254575 5.763592 10.293902 6.770144 27 C 4.878027 7.244879 6.564947 10.538136 7.382439 28 C 6.127616 8.532008 7.913568 11.874378 8.759856 29 C 6.575957 8.988994 8.555620 12.916946 9.552387 30 C 5.869606 8.217456 7.963347 12.727859 9.094800 31 C 4.530671 6.859864 6.611976 11.483300 7.765743 32 H 6.776097 7.968577 7.066413 8.861411 7.144856 33 H 5.741009 7.650165 7.229978 11.269659 8.082855 34 H 2.448333 4.198268 3.183705 7.098948 3.787535 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820732 2.742288 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644552 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590883 2.147741 41 H 4.900823 7.148288 6.294729 9.783824 6.925960 42 H 7.639238 10.054334 9.631250 13.935240 10.622324 43 H 6.509880 8.772613 8.658956 13.615409 9.865339 44 H 3.390307 5.162767 5.012906 9.863234 6.125609 45 H 2.567131 3.953402 3.546069 8.109812 4.479588 46 H 2.769494 4.793366 4.199237 8.596850 5.102570 47 H 2.685397 4.465278 4.391481 9.444809 5.586434 48 H 3.436861 5.699101 5.407454 10.257625 6.537324 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034601 9.074346 9.030407 7.929629 6.722194 27 C 8.706907 9.614745 9.372731 8.158677 7.075350 28 C 10.087030 10.996337 10.732074 9.497203 8.436747 29 C 10.841942 11.850216 11.712323 10.532921 9.391956 30 C 10.317994 11.425041 11.449084 10.364583 9.136119 31 C 8.964105 10.093782 10.177024 9.143589 7.884623 32 H 7.911635 8.349596 8.073679 7.316575 6.821308 33 H 9.087915 10.044830 10.102608 9.209397 8.161429 34 H 5.111325 6.001094 5.843993 4.730841 3.544397 35 H 6.797344 8.065862 8.394497 7.543131 6.170683 36 H 2.929073 4.246126 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269351 9.062944 8.689302 7.422389 6.439953 42 H 11.918755 12.916344 12.750169 11.550396 10.430810 43 H 11.041106 12.200247 12.307982 11.270262 10.009327 44 H 7.080210 8.232713 8.543699 7.774589 6.545572 45 H 5.411007 6.505204 6.800857 6.088261 4.905789 46 H 6.455756 7.444900 7.324882 6.171359 4.940078 47 H 6.781057 7.939142 8.094374 7.132307 5.818806 48 H 7.837395 8.942184 8.944717 7.837474 6.554480 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635002 5.624309 6.446031 7.207843 7.217153 33 H 3.157132 3.669698 4.074466 4.071748 3.605421 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036355 4.988121 5.044747 4.092804 36 H 7.308936 8.320416 9.602255 10.029064 9.213594 37 H 8.333494 9.146138 10.511859 11.152736 10.504678 38 H 10.049761 10.635828 12.019119 12.842925 12.371285 39 H 8.154136 8.199415 9.485683 10.614105 10.587041 40 H 5.908107 6.144767 7.484262 8.489288 8.325890 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915471 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649496 4.729397 5.435580 5.219405 47 H 4.008631 4.724915 5.635379 5.959182 5.407617 48 H 2.672430 3.194765 3.928537 4.238828 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478640 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435242 5.004060 4.964415 0.000000 35 H 2.826505 7.126600 4.787634 3.488938 0.000000 36 H 7.858770 8.777878 8.578490 5.238594 5.210598 37 H 9.129090 8.372549 9.263789 5.639249 6.806679 38 H 11.024701 9.101879 10.881007 7.023351 8.932360 39 H 9.441606 7.364059 9.483562 5.015677 8.082011 40 H 7.132771 6.461886 7.580642 2.761164 5.632133 41 H 3.363317 5.285654 4.228036 3.181217 4.520390 42 H 3.383823 7.987982 4.836138 6.933093 6.051105 43 H 2.132349 8.003803 4.109338 6.554703 4.561181 44 H 2.796547 5.157872 2.684943 3.642912 2.565389 45 H 4.097462 4.597672 3.787438 2.557346 3.027414 46 H 4.243297 7.408117 6.250039 2.659231 3.059987 47 H 4.430734 8.591760 6.841200 3.889456 2.515438 48 H 3.071872 7.889224 5.747737 3.759636 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316775 0.000000 38 H 4.708830 2.456551 0.000000 39 H 6.282355 4.951177 4.297158 0.000000 40 H 4.743923 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819881 10.106355 7.360457 5.463433 42 H 11.090378 12.235027 13.914213 11.590678 9.507941 43 H 9.719734 11.143863 13.114564 11.545666 9.241608 44 H 6.058451 7.090656 9.037113 8.289162 6.108430 45 H 4.861893 5.513434 7.321451 6.658326 4.598230 46 H 5.801128 6.886457 8.469187 6.398317 4.060822 47 H 5.352429 6.962334 8.867704 7.551737 5.161265 48 H 6.692326 8.111157 9.929696 8.105116 5.719173 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969109 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490887 6.389659 6.052985 4.763500 4.409062 47 H 4.893820 6.872698 5.986169 4.913117 4.827654 48 H 3.557319 5.134216 4.548549 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752608771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1397 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2848 2393. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000000367 0.000000048 2 9 0.000000318 0.000000804 0.000000450 3 9 -0.000000063 0.000000592 0.000000101 4 8 -0.000000013 0.000000044 -0.000000057 5 7 0.000000412 0.000000074 0.000000236 6 7 0.000000505 -0.000000435 0.000000560 7 7 0.000000434 -0.000000332 0.000000557 8 7 -0.000000171 -0.000000053 -0.000000174 9 7 -0.000000476 -0.000001675 -0.000000826 10 6 0.000000582 -0.000000448 0.000000426 11 6 0.000000706 0.000000082 0.000000519 12 6 0.000000253 0.000000080 0.000000330 13 6 0.000000051 0.000000212 0.000000175 14 6 -0.000000084 0.000000455 0.000000005 15 6 -0.000000301 0.000000625 -0.000000167 16 6 -0.000000019 0.000000200 0.000000005 17 6 -0.000000169 0.000000020 -0.000000108 18 6 -0.000000168 -0.000000147 -0.000000320 19 6 -0.000000501 -0.000001360 -0.000000773 20 6 -0.000000244 -0.000000508 -0.000000279 21 6 -0.000000200 -0.000000654 -0.000000314 22 6 -0.000000215 -0.000000973 -0.000000499 23 6 -0.000000324 -0.000001128 -0.000000563 24 6 -0.000000422 -0.000000953 -0.000000533 25 6 -0.000000315 -0.000000656 -0.000000496 26 6 0.000000073 0.000000508 0.000000220 27 6 0.000000099 0.000000420 0.000000050 28 6 0.000000040 0.000000658 0.000000122 29 6 0.000000135 0.000000897 0.000000364 30 6 0.000000275 0.000000935 0.000000411 31 6 0.000000084 0.000000845 0.000000332 32 1 0.000000566 -0.000000720 0.000000444 33 1 0.000000645 0.000000196 0.000000701 34 1 -0.000000112 -0.000000081 -0.000000100 35 1 0.000000023 0.000000658 0.000000153 36 1 -0.000000127 -0.000000057 -0.000000146 37 1 -0.000000098 -0.000000582 -0.000000247 38 1 -0.000000229 -0.000001104 -0.000000461 39 1 -0.000000504 -0.000001025 -0.000000700 40 1 -0.000000385 -0.000000489 -0.000000475 41 1 -0.000000071 0.000000239 -0.000000010 42 1 0.000000167 0.000001047 0.000000396 43 1 0.000000326 0.000001146 0.000000569 44 1 0.000000389 0.000000330 0.000000450 45 1 0.000000286 -0.000000027 0.000000315 46 1 -0.000000392 0.000000441 -0.000000305 47 1 -0.000000396 0.000000737 -0.000000246 48 1 -0.000000287 0.000000796 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001675 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000058 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= 2.14D-11 DEPred=-3.40D-12 R=-6.30D+00 Trust test=-6.30D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-8.43349172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 -0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 -0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85609 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89689 A21 1.91592 0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88999 A33 1.92323 -0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A42 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 0.00000 0.00000 -0.00000 -0.00000 2.24488 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 0.00000 -0.00000 -0.00000 2.20662 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 -0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 -0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 -0.00000 0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 -0.00000 0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11358 0.00000 0.00000 0.00000 0.00000 3.11359 D3 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25994 -0.00000 0.00000 0.00001 0.00001 1.25995 D6 -0.84858 0.00000 0.00000 0.00001 0.00001 -0.84856 D7 -2.94677 -0.00000 0.00000 0.00001 0.00001 -2.94676 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D11 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0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.043229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976997 7.926799 6.671611 2 9 0 -1.995482 10.816272 2.821797 3 9 0 2.361809 9.384854 -0.060029 4 8 0 1.085302 8.420461 4.463567 5 7 0 1.126557 11.194131 5.091348 6 7 0 2.136201 10.915729 5.946943 7 7 0 2.712287 12.610451 4.572626 8 7 0 -0.491010 7.381817 6.489709 9 7 0 3.766929 4.254358 11.993142 10 6 0 3.059149 11.788240 5.596806 11 6 0 1.491612 12.203746 4.282775 12 6 0 -0.102536 10.427948 5.113342 13 6 0 -0.055458 9.191609 4.176694 14 6 0 -1.349961 8.337164 4.372014 15 6 0 -1.364776 7.114918 3.443287 16 6 0 -1.476347 7.878745 5.801887 17 6 0 -2.193017 7.230551 8.033398 18 6 0 -0.873606 7.014406 7.765437 19 6 0 2.984402 4.723113 11.280972 20 6 0 0.121743 6.432064 8.682924 21 6 0 -0.114277 6.373316 10.060599 22 6 0 0.817911 5.811725 10.914939 23 6 0 2.013768 5.303398 10.398929 24 6 0 2.264786 5.364235 9.025727 25 6 0 1.323477 5.924997 8.179346 26 6 0 0.066499 9.650690 2.727066 27 6 0 1.175805 9.299318 1.962198 28 6 0 1.278340 9.739988 0.654542 29 6 0 0.313173 10.529147 0.055914 30 6 0 -0.798743 10.887105 0.807601 31 6 0 -0.898475 10.445623 2.113503 32 1 0 4.014058 11.838714 6.100901 33 1 0 0.844463 12.606666 3.517207 34 1 0 0.922081 7.982255 5.321115 35 1 0 -2.207823 8.970829 4.138280 36 1 0 -2.743204 7.005253 8.934134 37 1 0 -1.027474 6.784454 10.475263 38 1 0 0.628476 5.772184 11.981182 39 1 0 3.192546 4.970407 8.627338 40 1 0 1.512887 5.967148 7.114051 41 1 0 1.952806 8.684045 2.394473 42 1 0 0.432528 10.852786 -0.970797 43 1 0 -1.588976 11.502847 0.395248 44 1 0 -0.928871 11.082245 4.836451 45 1 0 -0.243775 10.104486 6.143909 46 1 0 -0.480460 6.499500 3.616482 47 1 0 -2.253802 6.508261 3.627329 48 1 0 -1.373883 7.424011 2.396782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912585 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649885 4.233975 4.798171 0.000000 5 N 5.478307 3.878243 5.597859 2.844127 0.000000 6 N 5.966879 5.181432 6.203080 3.087258 1.352380 7 N 7.662264 5.333626 5.655864 4.496108 2.188509 8 N 2.551514 5.245234 7.419556 2.769258 4.371004 9 N 9.342701 12.664030 13.174798 9.013437 10.137395 10 C 7.245756 5.847622 6.185655 4.064755 2.084073 11 C 6.630783 4.027327 5.250081 3.809333 1.344015 12 C 4.116610 2.997535 5.824501 2.421399 1.448513 13 C 4.044718 2.870360 4.881634 1.406520 2.498770 14 C 2.846716 2.994302 5.875194 2.438407 3.848747 15 C 3.698714 3.805793 5.595827 2.957752 5.055970 16 C 1.735131 4.216574 7.166719 2.940510 4.274548 17 C 1.718676 6.329075 9.533679 4.990687 5.948546 18 C 2.540309 6.336589 8.793455 4.088601 5.349907 19 C 8.188290 11.553504 12.277531 7.984609 9.145333 20 C 3.985198 7.619496 9.496110 4.762892 6.048666 21 C 4.700395 8.699370 10.845620 6.079190 7.033732 22 C 6.072949 9.922682 11.644776 6.963994 7.935980 23 C 6.758911 10.192095 11.232508 6.768062 7.978615 24 C 6.291653 9.293187 9.936083 5.616494 7.124787 25 C 4.977404 7.977680 8.996446 4.482307 6.110506 26 C 5.272012 2.370511 3.620362 2.359419 3.015918 27 C 6.427141 3.618994 2.345917 2.652814 3.658459 28 C 7.589510 4.071031 1.345600 4.035727 4.671490 29 C 7.833574 3.614200 2.349418 4.946731 5.143870 30 C 6.920608 2.343969 3.605362 4.795837 4.706542 31 C 5.607234 1.357382 4.059425 3.682316 3.678122 32 H 8.031416 6.921884 6.834356 4.789878 3.126075 33 H 6.815789 3.428468 5.047676 4.298594 2.133718 34 H 4.126709 4.773930 5.744285 0.976757 3.226570 35 H 2.845943 2.276812 6.219225 3.354607 4.119405 36 H 2.454164 7.241797 10.612193 6.053614 6.876682 37 H 4.424179 8.704489 11.368452 6.578817 7.285029 38 H 6.770033 10.780645 12.690414 7.983520 8.781538 39 H 7.115363 9.736225 9.779970 5.803477 7.450254 40 H 4.918845 7.365194 7.991796 3.636844 5.618000 41 H 6.570410 4.507546 2.585150 2.259024 3.775759 42 H 8.865250 4.503370 2.589682 5.989544 6.111285 43 H 7.355776 2.554364 4.505760 5.762298 5.433487 44 H 4.185627 2.295045 6.138830 3.358725 2.074193 45 H 3.534302 3.822505 6.767259 2.725057 2.042798 46 H 4.195675 4.643418 5.469963 2.619017 5.176610 47 H 3.435537 4.390281 6.570788 3.937691 5.960500 48 H 4.593139 3.474831 4.882235 3.363346 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436820 6.424557 0.000000 9 N 9.142739 11.225000 7.628816 0.000000 10 C 1.317460 1.358414 5.728653 9.908252 0.000000 11 C 2.200894 1.318890 5.661478 11.305733 2.087221 12 C 2.438189 3.602627 3.365147 10.020860 3.475684 13 C 3.302990 4.416521 2.969021 10.004197 4.296508 14 C 4.613321 5.899414 2.476916 10.046565 5.731517 15 C 5.742065 6.935325 3.180470 10.373872 6.785918 16 C 4.721739 6.437762 1.300356 8.885931 5.991404 17 C 6.056068 8.061158 2.302756 7.749727 7.368497 18 C 5.252255 7.373492 1.381612 6.857545 6.554312 19 C 8.217044 10.357898 6.488713 1.157267 9.068150 20 C 5.625557 7.859894 2.467325 5.383988 6.844055 21 C 6.528425 8.775486 3.729646 4.825813 7.701784 22 C 7.243600 9.488745 4.874539 3.504942 8.308093 23 C 7.164736 9.371593 5.086821 2.591442 8.136730 24 C 6.349373 8.516925 4.253991 3.506254 7.325049 25 C 5.527346 7.722209 2.875685 4.827684 6.637746 26 C 4.031327 4.377952 4.429004 11.343445 4.664812 27 C 4.406057 4.487617 5.191669 11.523254 4.790834 28 C 5.488880 5.064301 6.537641 12.839357 5.638492 29 C 6.178763 5.521618 7.207365 13.921165 6.310878 30 C 5.918408 5.428873 6.683419 13.782418 6.215453 31 C 4.911774 4.875588 5.357622 12.558066 5.440478 32 H 2.098082 2.150770 6.349074 9.607395 1.080977 33 H 3.229779 2.145388 6.157783 12.253299 3.146329 34 H 3.235896 5.018493 1.929499 8.155141 4.373623 35 H 5.091605 6.135388 3.316869 10.938081 6.148665 36 H 6.929916 8.955634 3.345055 7.701089 8.226908 37 H 6.897968 9.097757 4.065622 5.629533 8.095536 38 H 8.071018 10.295186 5.830990 3.486234 9.102821 39 H 6.606606 8.662656 4.894175 3.488736 7.462223 40 H 5.122413 7.213243 2.531145 5.640912 6.211124 41 H 4.199297 4.553880 4.943580 10.726025 4.595101 42 H 7.124717 6.246297 8.280078 14.923847 7.134958 43 H 6.711406 6.097387 7.438471 14.688004 6.981598 44 H 3.264290 3.957657 4.076536 10.949375 4.120785 45 H 2.522142 4.181758 2.755654 9.193654 3.747486 46 H 5.637468 6.960715 3.005665 9.656574 6.664929 47 H 6.639165 7.924162 3.473292 10.550645 7.744963 48 H 6.092325 6.951995 4.187277 11.338641 6.995599 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387868 1.551793 0.000000 14 C 4.799266 2.544999 1.563319 0.000000 15 C 5.895749 3.918993 2.562195 1.535135 0.000000 16 C 5.460962 2.976557 2.526616 1.506870 2.481708 17 C 7.237149 4.808346 4.825875 3.916767 4.665669 18 C 6.682247 4.390948 4.276523 3.673135 4.351130 19 C 10.351958 8.950642 8.926308 8.920861 9.277143 20 C 7.385808 5.362771 5.287022 4.937536 5.489064 21 C 8.363972 6.396525 6.524306 6.143583 6.775141 22 C 9.235659 7.470962 7.588830 7.340802 7.892276 23 C 9.235518 7.660104 7.623391 7.539371 7.942111 24 C 8.358965 6.822915 6.598897 6.600132 6.884929 25 C 7.391496 5.631204 5.347283 5.240381 5.574305 26 C 3.311989 2.515356 1.525467 2.537236 2.998610 27 C 3.731020 3.582969 2.536060 3.621111 3.663301 28 C 4.390862 4.718157 3.805955 4.763978 4.653403 29 C 4.696739 5.075494 4.348072 5.118548 5.093798 30 C 4.365330 4.385765 3.844213 4.417136 4.636446 31 C 3.675493 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222135 6.634953 7.636034 33 H 1.080389 2.862038 3.592686 4.875945 5.919924 34 H 4.384461 2.659779 1.930756 2.487756 3.083541 35 H 4.915124 2.739740 2.164000 1.091829 2.153637 36 H 8.160462 5.769439 5.885352 4.952580 5.662287 37 H 8.605895 6.548341 6.812575 6.305914 7.047813 38 H 10.068538 8.329331 8.548115 8.269992 8.869703 39 H 8.607531 7.279457 6.940915 7.076525 7.227897 40 H 6.849213 5.148899 4.635182 4.618618 4.803418 41 H 4.020781 3.828561 2.732591 3.865134 3.816873 42 H 5.526914 6.122379 5.430866 6.168570 6.056905 43 H 5.009406 5.062145 4.689651 5.088550 5.347403 44 H 2.724529 1.089772 2.184637 2.815758 4.227364 45 H 3.298830 1.089333 2.176866 2.736181 4.181809 46 H 6.072185 4.220914 2.782429 2.168840 1.091215 47 H 6.848086 4.711701 3.512104 2.171720 1.091911 48 H 5.883357 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738002 6.606032 5.700284 0.000000 20 C 3.598215 2.533295 1.473643 4.226722 0.000000 21 C 4.717858 3.027467 2.501069 3.716758 1.398980 22 C 5.973232 4.402504 3.771874 2.452088 2.418959 23 C 6.320294 5.196797 4.266118 1.434176 2.792547 24 C 5.541840 4.933545 3.763097 2.452553 2.418761 25 C 4.160343 3.753865 2.487027 3.717967 1.398167 26 C 3.869714 6.254570 5.763590 10.293905 6.770144 27 C 4.878026 7.244875 6.564943 10.538132 7.382435 28 C 6.127617 8.532005 7.913564 11.874372 8.759852 29 C 6.575958 8.988992 8.555618 12.916944 9.552384 30 C 5.869606 8.217453 7.963347 12.727863 9.094801 31 C 4.530670 6.859860 6.611976 11.483307 7.765745 32 H 6.776083 7.968531 7.066391 8.861439 7.144846 33 H 5.741006 7.650155 7.229978 11.269684 8.082862 34 H 2.448329 4.198259 3.183698 7.098949 3.787532 35 H 2.120210 4.266231 4.331742 9.798997 5.703156 36 H 3.489827 1.079255 2.204843 6.597065 2.932503 37 H 4.820727 2.742298 2.723914 4.581860 2.158091 38 H 6.859414 5.066819 4.644553 2.672308 3.401577 39 H 6.183864 5.870716 4.631889 2.673247 3.401376 40 H 3.783054 4.021829 2.686336 4.590884 2.147740 41 H 4.900823 7.148284 6.294724 9.783815 6.925953 42 H 7.639239 10.054332 9.631248 13.935236 10.622321 43 H 6.509880 8.772611 8.658957 13.615416 9.865342 44 H 3.390311 5.162759 5.012916 9.863271 6.125629 45 H 2.567126 3.953380 3.546073 8.109853 4.479608 46 H 2.769494 4.793373 4.199228 8.596815 5.102551 47 H 2.685399 4.465293 4.391476 9.444776 5.586418 48 H 3.436862 5.699109 5.407449 10.257598 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034585 9.074334 9.030409 7.929646 6.722212 27 C 8.706887 9.614726 9.372726 8.158688 7.075364 28 C 10.087010 10.996318 10.732068 9.497212 8.436757 29 C 10.841927 11.850201 11.712321 10.532932 9.391968 30 C 10.317982 11.425032 11.449087 10.364599 9.136135 31 C 8.964094 10.093774 10.177029 9.143608 7.884642 32 H 7.911569 8.349545 8.073695 7.316654 6.821378 33 H 9.087893 10.044818 10.102628 9.209447 8.161476 34 H 5.111304 6.001077 5.843993 4.730860 3.544420 35 H 6.797342 8.065861 8.394499 7.543135 6.170687 36 H 2.929082 4.246132 5.260296 5.270796 4.274874 37 H 1.083932 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388492 2.140879 1.082824 41 H 8.269327 9.062922 8.689293 7.422398 6.439965 42 H 11.918739 12.916329 12.750165 11.550405 10.430820 43 H 11.041097 12.200240 12.307988 11.270279 10.009344 44 H 7.080204 8.232718 8.543732 7.774646 6.545626 45 H 5.410994 6.505206 6.800893 6.088328 4.905854 46 H 6.455745 7.444883 7.324850 6.171315 4.940037 47 H 6.781058 7.939134 8.094345 7.132260 5.818761 48 H 7.837388 8.942171 8.944693 7.837442 6.554452 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635018 5.624329 6.446056 7.207870 7.217177 33 H 3.157110 3.669658 4.074426 4.071720 3.605410 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761572 4.036356 4.988123 5.044749 4.092804 36 H 7.308931 8.320412 9.602252 10.029062 9.213591 37 H 8.333465 9.146106 10.511828 11.152708 10.504654 38 H 10.049740 10.635801 12.019092 12.842902 12.371269 39 H 8.154166 8.199439 9.485704 10.614128 10.587068 40 H 5.908143 6.144799 7.484290 8.489314 8.325919 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736717 3.983694 4.915465 4.970124 4.035672 45 H 3.460783 4.488899 5.708139 6.128150 5.421870 46 H 3.319672 3.649500 4.729401 5.435583 5.219406 47 H 4.008632 4.724919 5.635383 5.959185 5.407618 48 H 2.672431 3.194768 3.928541 4.238831 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478659 0.000000 33 H 3.111000 4.160716 0.000000 34 H 4.435243 5.004065 4.964401 0.000000 35 H 2.826505 7.126601 4.787639 3.488936 0.000000 36 H 7.858765 8.777821 8.578478 5.238584 5.210599 37 H 9.129065 8.372433 9.263738 5.639214 6.806674 38 H 11.024686 9.101794 10.880977 7.023326 8.932358 39 H 9.441636 7.364198 9.483638 5.015711 8.082017 40 H 7.132803 6.462013 7.580717 2.761218 5.632139 41 H 3.363317 5.285670 4.227992 3.181216 4.520391 42 H 3.383823 7.988012 4.836111 6.933092 6.051106 43 H 2.132349 8.003828 4.109339 6.554703 4.561181 44 H 2.796544 5.157870 2.684954 3.642919 2.565392 45 H 4.097460 4.597667 3.787444 2.557357 3.027409 46 H 4.243297 7.408119 6.250020 2.659221 3.059987 47 H 4.430733 8.591761 6.841192 3.889447 2.515438 48 H 3.071872 7.889233 5.747723 3.759628 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.708840 2.456553 0.000000 39 H 6.282344 4.951178 4.297158 0.000000 40 H 4.743909 4.291756 4.950673 2.470787 0.000000 41 H 8.224233 8.819846 10.106323 7.360480 5.463466 42 H 11.090377 12.235000 13.914190 11.590698 9.507965 43 H 9.719731 11.143842 13.114551 11.545693 9.241635 44 H 6.058439 7.090623 9.037104 8.289238 6.108507 45 H 4.861867 5.513386 7.321435 6.658415 4.598326 46 H 5.801139 6.886457 8.469175 6.398264 4.060765 47 H 5.352448 6.962354 8.867705 7.551675 5.161199 48 H 6.692337 8.111158 9.929687 8.105077 5.719135 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474224 5.969103 4.509648 0.000000 45 H 4.571750 7.185846 6.067296 1.770541 0.000000 46 H 3.490891 6.389662 6.052985 4.763501 4.409062 47 H 4.893824 6.872701 5.986169 4.913120 4.827652 48 H 3.557323 5.134219 4.548549 4.419581 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724436 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752614165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000003 0.000017 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1721. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3001 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1721. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000070 0.000000333 -0.000000021 2 9 0.000000234 0.000000856 0.000000490 3 9 -0.000000030 0.000000564 0.000000051 4 8 -0.000000106 0.000000096 -0.000000030 5 7 0.000000387 -0.000000444 0.000000766 6 7 0.000000308 -0.000000333 -0.000000042 7 7 0.000001029 -0.000000202 0.000000732 8 7 -0.000000179 -0.000000009 -0.000000202 9 7 -0.000000447 -0.000001663 -0.000000776 10 6 0.000000484 -0.000000355 0.000000415 11 6 0.000000407 -0.000000038 0.000000633 12 6 0.000000436 0.000000356 0.000000322 13 6 0.000000061 0.000000177 0.000000086 14 6 -0.000000034 0.000000582 0.000000010 15 6 -0.000000369 0.000000559 -0.000000209 16 6 -0.000000154 0.000000283 -0.000000140 17 6 0.000000010 -0.000000035 -0.000000156 18 6 -0.000000198 -0.000000277 0.000000070 19 6 -0.000000438 -0.000001419 -0.000000732 20 6 -0.000000254 -0.000000462 -0.000000501 21 6 -0.000000216 -0.000000751 -0.000000341 22 6 -0.000000411 -0.000000957 -0.000000392 23 6 -0.000000298 -0.000001124 -0.000000601 24 6 -0.000000374 -0.000000880 -0.000000673 25 6 -0.000000374 -0.000000528 -0.000000443 26 6 0.000000145 0.000000509 0.000000107 27 6 -0.000000164 0.000000479 0.000000228 28 6 0.000000081 0.000000626 0.000000164 29 6 0.000000157 0.000000893 0.000000318 30 6 0.000000145 0.000001002 0.000000496 31 6 0.000000425 0.000000627 0.000000337 32 1 0.000000566 -0.000000742 0.000000409 33 1 0.000000535 0.000000309 0.000000579 34 1 -0.000000067 -0.000000078 -0.000000130 35 1 0.000000067 0.000000603 0.000000197 36 1 -0.000000160 -0.000000048 -0.000000150 37 1 -0.000000125 -0.000000643 -0.000000229 38 1 -0.000000249 -0.000001153 -0.000000467 39 1 -0.000000456 -0.000000972 -0.000000688 40 1 -0.000000338 -0.000000466 -0.000000431 41 1 -0.000000094 0.000000238 -0.000000043 42 1 0.000000179 0.000001059 0.000000351 43 1 0.000000316 0.000001180 0.000000551 44 1 0.000000419 0.000000275 0.000000515 45 1 0.000000265 -0.000000004 0.000000224 46 1 -0.000000386 0.000000443 -0.000000303 47 1 -0.000000375 0.000000746 -0.000000250 48 1 -0.000000291 0.000000791 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001663 RMS 0.000000497 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 0.000000076 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -1.82D-12 DEPred=-3.04D-11 R= 5.98D-02 Trust test= 5.98D-02 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.27021276D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979431D-03 Quartic linear search produced a step of -0.45259. 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 3.27892 -0.00000 0.00000 -0.00000 0.00000 3.27892 R2 3.24783 0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 -0.00000 0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 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0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 -0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 -0.00000 -0.00000 -0.00000 1.56223 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.820560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977002 7.926785 6.671604 2 9 0 -1.995477 10.816282 2.821807 3 9 0 2.361797 9.384848 -0.060039 4 8 0 1.085300 8.420451 4.463560 5 7 0 1.126568 11.194121 5.091348 6 7 0 2.136220 10.915708 5.946930 7 7 0 2.712297 12.610443 4.572626 8 7 0 -0.491012 7.381818 6.489709 9 7 0 3.766932 4.254386 11.993155 10 6 0 3.059166 11.788220 5.596794 11 6 0 1.491618 12.203744 4.282782 12 6 0 -0.102527 10.427942 5.113344 13 6 0 -0.055457 9.191605 4.176692 14 6 0 -1.349963 8.337165 4.372013 15 6 0 -1.364785 7.114921 3.443283 16 6 0 -1.476349 7.878743 5.801885 17 6 0 -2.193023 7.230538 8.033391 18 6 0 -0.873609 7.014401 7.765435 19 6 0 2.984404 4.723135 11.280982 20 6 0 0.121741 6.432064 8.682924 21 6 0 -0.114293 6.373295 10.060596 22 6 0 0.817897 5.811710 10.914939 23 6 0 2.013768 5.303412 10.398936 24 6 0 2.264800 5.364270 9.025737 25 6 0 1.323489 5.925026 8.179353 26 6 0 0.066498 9.650690 2.727066 27 6 0 1.175799 9.299314 1.962193 28 6 0 1.278331 9.739987 0.654537 29 6 0 0.313167 10.529153 0.055914 30 6 0 -0.798744 10.887115 0.807606 31 6 0 -0.898474 10.445630 2.113508 32 1 0 4.014080 11.838686 6.100881 33 1 0 0.844463 12.606674 3.517225 34 1 0 0.922081 7.982248 5.321109 35 1 0 -2.207823 8.970834 4.138283 36 1 0 -2.743211 7.005234 8.934126 37 1 0 -1.027502 6.784410 10.475256 38 1 0 0.628451 5.772153 11.981180 39 1 0 3.192571 4.970465 8.627353 40 1 0 1.512909 5.967193 7.114060 41 1 0 1.952798 8.684035 2.394464 42 1 0 0.432520 10.852793 -0.970796 43 1 0 -1.588975 11.502861 0.395259 44 1 0 -0.928861 11.082242 4.836460 45 1 0 -0.243763 10.104477 6.143911 46 1 0 -0.480471 6.499500 3.616476 47 1 0 -2.253812 6.508267 3.627325 48 1 0 -1.373892 7.424017 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912588 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649889 4.233975 4.798171 0.000000 5 N 5.478320 3.878240 5.597861 2.844128 0.000000 6 N 5.966897 5.181428 6.203071 3.087252 1.352380 7 N 7.662277 5.333621 5.655872 4.496114 2.188510 8 N 2.551514 5.245232 7.419558 2.769259 4.370999 9 N 9.342702 12.664023 13.174807 9.013438 10.137376 10 C 7.245773 5.847617 6.185651 4.064755 2.084073 11 C 6.630793 4.027323 5.250093 3.809341 1.344015 12 C 4.116621 2.997534 5.824503 2.421399 1.448513 13 C 4.044723 2.870360 4.881634 1.406520 2.498770 14 C 2.846715 2.994303 5.875193 2.438406 3.848747 15 C 3.698706 3.805795 5.595823 2.957751 5.055970 16 C 1.735131 4.216574 7.166719 2.940512 4.274550 17 C 1.718676 6.329076 9.533679 4.990691 5.948555 18 C 2.540310 6.336587 8.793458 4.088604 5.349908 19 C 8.188291 11.553497 12.277539 7.984609 9.145315 20 C 3.985199 7.619493 9.496114 4.762895 6.048660 21 C 4.700394 8.699371 10.845631 6.079201 7.033742 22 C 6.072948 9.922681 11.644788 6.964003 7.935984 23 C 6.758911 10.192089 11.232515 6.768063 7.978601 24 C 6.291654 9.293177 9.936084 5.616486 7.124756 25 C 4.977406 7.977670 8.996445 4.482299 6.110477 26 C 5.272014 2.370511 3.620362 2.359419 3.015918 27 C 6.427141 3.618994 2.345918 2.652814 3.658460 28 C 7.589510 4.071031 1.345600 4.035727 4.671491 29 C 7.833574 3.614200 2.349418 4.946731 5.143870 30 C 6.920609 2.343969 3.605362 4.795837 4.706540 31 C 5.607237 1.357382 4.059424 3.682316 3.678120 32 H 8.031434 6.921879 6.834347 4.789875 3.126075 33 H 6.815795 3.428464 5.047700 4.298606 2.133718 34 H 4.126714 4.773930 5.744286 0.976757 3.226567 35 H 2.845943 2.276813 6.219223 3.354607 4.119406 36 H 2.454163 7.241798 10.612194 6.053619 6.876693 37 H 4.424177 8.704496 11.368468 6.578834 7.285056 38 H 6.770031 10.780647 12.690429 7.983533 8.781551 39 H 7.115365 9.736210 9.779966 5.803462 7.450208 40 H 4.918849 7.365180 7.991788 3.636823 5.617954 41 H 6.570410 4.507546 2.585150 2.259024 3.775761 42 H 8.865249 4.503370 2.589682 5.989544 6.111284 43 H 7.355777 2.554364 4.505760 5.762298 5.433484 44 H 4.185636 2.295044 6.138833 3.358725 2.074193 45 H 3.534317 3.822505 6.767260 2.725056 2.042798 46 H 4.195667 4.643420 5.469961 2.619016 5.176610 47 H 3.435525 4.390284 6.570785 3.937690 5.960500 48 H 4.593133 3.474835 4.882231 3.363345 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436815 6.424555 0.000000 9 N 9.142717 11.224981 7.628817 0.000000 10 C 1.317460 1.358414 5.728650 9.908230 0.000000 11 C 2.200894 1.318890 5.661476 11.305715 2.087221 12 C 2.438189 3.602627 3.365140 10.020844 3.475684 13 C 3.302987 4.416523 2.969020 10.004193 4.296507 14 C 4.613320 5.899416 2.476917 10.046567 5.731517 15 C 5.742061 6.935327 3.180475 10.373885 6.785917 16 C 4.721742 6.437765 1.300355 8.885932 5.991408 17 C 6.056083 8.061169 2.302756 7.749727 7.368512 18 C 5.252259 7.373495 1.381613 6.857545 6.554317 19 C 8.217024 10.357882 6.488714 1.157267 9.068132 20 C 5.625554 7.859892 2.467325 5.383989 6.844054 21 C 6.528443 8.775502 3.729648 4.825812 7.701804 22 C 7.243610 9.488754 4.874541 3.504942 8.308106 23 C 7.164720 9.371581 5.086822 2.591442 8.136717 24 C 6.349334 8.516893 4.253991 3.506254 7.325012 25 C 5.527310 7.722181 2.875684 4.827685 6.637713 26 C 4.031321 4.377954 4.429004 11.343444 4.664808 27 C 4.406049 4.487623 5.191670 11.523258 4.790830 28 C 5.488872 5.064306 6.537642 12.839362 5.638487 29 C 6.178755 5.521619 7.207366 13.921168 6.310872 30 C 5.918402 5.428871 6.683419 13.782416 6.215447 31 C 4.911768 4.875586 5.357621 12.558063 5.440472 32 H 2.098082 2.150770 6.349072 9.607372 1.080977 33 H 3.229779 2.145388 6.157781 12.253283 3.146329 34 H 3.235888 5.018495 1.929501 8.155141 4.373621 35 H 5.091606 6.135388 3.316868 10.938080 6.148666 36 H 6.929934 8.955647 3.345055 7.701091 8.226926 37 H 6.898006 9.097791 4.065625 5.629532 8.095576 38 H 8.071040 10.295207 5.830992 3.486234 9.102847 39 H 6.606547 8.662606 4.894173 3.488737 7.462163 40 H 5.122354 7.213196 2.531142 5.640912 6.211068 41 H 4.199289 4.553889 4.943582 10.726032 4.595099 42 H 7.124710 6.246298 8.280079 14.923851 7.134951 43 H 6.711400 6.097383 7.438470 14.688000 6.981591 44 H 3.264292 3.957655 4.076528 10.949356 4.120785 45 H 2.522146 4.181758 2.755644 9.193633 3.747489 46 H 5.637462 6.960719 3.005672 9.656590 6.664927 47 H 6.639163 7.924164 3.473297 10.550661 7.744962 48 H 6.092320 6.951997 4.187282 11.338654 6.995596 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387872 1.551793 0.000000 14 C 4.799269 2.544999 1.563319 0.000000 15 C 5.895753 3.918993 2.562195 1.535135 0.000000 16 C 5.460965 2.976557 2.526617 1.506870 2.481707 17 C 7.237156 4.808352 4.825878 3.916767 4.665666 18 C 6.682248 4.390947 4.276524 3.673136 4.351132 19 C 10.351943 8.950627 8.926304 8.920863 9.277155 20 C 7.385804 5.362764 5.287021 4.937537 5.489070 21 C 8.363983 6.396530 6.524313 6.143585 6.775143 22 C 9.235664 7.470963 7.588834 7.340805 7.892281 23 C 9.235505 7.660091 7.623389 7.539373 7.942122 24 C 8.358937 6.822890 6.598887 6.600133 6.884944 25 C 7.391470 5.631180 5.347273 5.240381 5.574318 26 C 3.311994 2.515356 1.525467 2.537236 2.998610 27 C 3.731031 3.582970 2.536060 3.621110 3.663299 28 C 4.390872 4.718158 3.805955 4.763977 4.653401 29 C 4.696745 5.075494 4.348072 5.118547 5.093797 30 C 4.365332 4.385765 3.844213 4.417135 4.636447 31 C 3.675494 3.103685 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222133 6.634953 7.636031 33 H 1.080389 2.862037 3.592694 4.875949 5.919931 34 H 4.384464 2.659776 1.930755 2.487757 3.083544 35 H 4.915124 2.739741 2.164000 1.091829 2.153636 36 H 8.160470 5.769447 5.885356 4.952580 5.662282 37 H 8.605921 6.548359 6.812589 6.305918 7.047811 38 H 10.068552 8.329337 8.548123 8.269995 8.869706 39 H 8.607489 7.279422 6.940900 7.076525 7.227916 40 H 6.849172 5.148863 4.635163 4.618618 4.803437 41 H 4.020794 3.828562 2.732591 3.865133 3.816870 42 H 5.526920 6.122380 5.430866 6.168569 6.056904 43 H 5.009404 5.062145 4.689651 5.088550 5.347405 44 H 2.724526 1.089772 2.184637 2.815757 4.227364 45 H 3.298829 1.089333 2.176866 2.736182 4.181809 46 H 6.072190 4.220914 2.782429 2.168840 1.091215 47 H 6.848089 4.711702 3.512103 2.171720 1.091911 48 H 5.883361 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738002 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027465 2.501069 3.716758 1.398980 22 C 5.973233 4.402502 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792547 24 C 5.541840 4.933547 3.763098 2.452553 2.418762 25 C 4.160343 3.753868 2.487028 3.717967 1.398167 26 C 3.869714 6.254572 5.763591 10.293904 6.770144 27 C 4.878026 7.244877 6.564946 10.538135 7.382438 28 C 6.127616 8.532006 7.913566 11.874377 8.759855 29 C 6.575957 8.988992 8.555619 12.916946 9.552386 30 C 5.869606 8.217453 7.963347 12.727861 9.094801 31 C 4.530670 6.859861 6.611976 11.483304 7.765744 32 H 6.776088 7.968548 7.066397 8.861419 7.144845 33 H 5.741008 7.650158 7.229977 11.269670 8.082857 34 H 2.448331 4.198264 3.183702 7.098949 3.787534 35 H 2.120210 4.266230 4.331742 9.798996 5.703156 36 H 3.489827 1.079255 2.204843 6.597067 2.932503 37 H 4.820729 2.742293 2.723915 4.581859 2.158092 38 H 6.859416 5.066817 4.644553 2.672308 3.401577 39 H 6.183863 5.870719 4.631890 2.673248 3.401376 40 H 3.783053 4.021833 2.686337 4.590884 2.147741 41 H 4.900823 7.148286 6.294727 9.783821 6.925957 42 H 7.639238 10.054332 9.631249 13.935239 10.622323 43 H 6.509880 8.772611 8.658956 13.615413 9.865340 44 H 3.390310 5.162762 5.012911 9.863253 6.125620 45 H 2.567127 3.953388 3.546070 8.109833 4.479598 46 H 2.769494 4.793370 4.199231 8.596830 5.102559 47 H 2.685398 4.465287 4.391478 9.444790 5.586425 48 H 3.436861 5.699106 5.407451 10.257610 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034592 9.074340 9.030409 7.929639 6.722205 27 C 8.706897 9.614735 9.372729 8.158685 7.075359 28 C 10.087019 10.996327 10.732072 9.497210 8.436754 29 C 10.841934 11.850208 11.712323 10.532929 9.391964 30 C 10.317987 11.425036 11.449086 10.364593 9.136129 31 C 8.964098 10.093777 10.177027 9.143600 7.884634 32 H 7.911593 8.349562 8.073681 7.316613 6.821342 33 H 9.087900 10.044820 10.102616 9.209423 8.161454 34 H 5.111314 6.001085 5.843994 4.730853 3.544411 35 H 6.797343 8.065861 8.394498 7.543134 6.170686 36 H 2.929078 4.246129 5.260297 5.270800 4.274878 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269339 9.062933 8.689298 7.422396 6.439962 42 H 11.918747 12.916336 12.750168 11.550403 10.430817 43 H 11.041100 12.200243 12.307985 11.270272 10.009337 44 H 7.080206 8.232715 8.543717 7.774620 6.545602 45 H 5.410998 6.505204 6.800875 6.088297 4.905824 46 H 6.455750 7.444890 7.324864 6.171334 4.940055 47 H 6.781057 7.939138 8.094358 7.132281 5.818781 48 H 7.837391 8.942177 8.944704 7.837456 6.554464 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635012 5.624322 6.446047 7.207861 7.217169 33 H 3.157122 3.669678 4.074447 4.071736 3.605419 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044748 4.092803 36 H 7.308933 8.320414 9.602253 10.029062 9.213591 37 H 8.333478 9.146120 10.511842 11.152720 10.504664 38 H 10.049749 10.635814 12.019105 12.842912 12.371276 39 H 8.154154 8.199430 9.485697 10.614120 10.587057 40 H 5.908128 6.144787 7.484280 8.489304 8.325908 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736718 3.983696 4.915468 4.970126 4.035674 45 H 3.460783 4.488899 5.708140 6.128150 5.421870 46 H 3.319672 3.649498 4.729399 5.435582 5.219407 47 H 4.008632 4.724916 5.635381 5.959184 5.407619 48 H 2.672431 3.194765 3.928538 4.238830 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478652 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435243 5.004060 4.964407 0.000000 35 H 2.826505 7.126601 4.787639 3.488937 0.000000 36 H 7.858766 8.777842 8.578481 5.238589 5.210598 37 H 9.129075 8.372479 9.263758 5.639230 6.806676 38 H 11.024692 9.101825 10.880987 7.023338 8.932359 39 H 9.441624 7.364130 9.483602 5.015696 8.082015 40 H 7.132790 6.461952 7.580683 2.761195 5.632137 41 H 3.363317 5.285664 4.228013 3.181216 4.520390 42 H 3.383823 7.988002 4.836127 6.933092 6.051105 43 H 2.132349 8.003820 4.109342 6.554703 4.561180 44 H 2.796545 5.157871 2.684948 3.642916 2.565393 45 H 4.097461 4.597669 3.787441 2.557353 3.027412 46 H 4.243298 7.408115 6.250030 2.659223 3.059987 47 H 4.430734 8.591759 6.841198 3.889450 2.515438 48 H 3.071874 7.889228 5.747732 3.759630 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316788 0.000000 38 H 4.708835 2.456552 0.000000 39 H 6.282349 4.951177 4.297159 0.000000 40 H 4.743915 4.291756 4.950672 2.470786 0.000000 41 H 8.224236 8.819862 10.106338 7.360472 5.463454 42 H 11.090377 12.235012 13.914200 11.590692 9.507956 43 H 9.719731 11.143850 13.114555 11.545682 9.241624 44 H 6.058443 7.090636 9.037107 8.289204 6.108473 45 H 4.861876 5.513405 7.321440 6.658375 4.598283 46 H 5.801135 6.886457 8.469180 6.398287 4.060790 47 H 5.352441 6.962345 8.867705 7.551702 5.161228 48 H 6.692332 8.111157 9.929691 8.105094 5.719152 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474226 5.969106 4.509649 0.000000 45 H 4.571750 7.185847 6.067296 1.770541 0.000000 46 H 3.490888 6.389661 6.052987 4.763501 4.409061 47 H 4.893820 6.872700 5.986170 4.913120 4.827652 48 H 3.557318 5.134218 4.548551 4.419582 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752774381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3601 3352. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000076 0.000000343 0.000000014 2 9 0.000000266 0.000000828 0.000000472 3 9 -0.000000046 0.000000585 0.000000086 4 8 -0.000000070 0.000000014 -0.000000054 5 7 0.000000393 -0.000000058 0.000000348 6 7 0.000000477 -0.000000398 0.000000473 7 7 0.000000626 -0.000000322 0.000000579 8 7 -0.000000167 -0.000000074 -0.000000151 9 7 -0.000000577 -0.000001621 -0.000000913 10 6 0.000000547 -0.000000427 0.000000423 11 6 0.000000587 0.000000090 0.000000508 12 6 0.000000257 0.000000104 0.000000336 13 6 0.000000092 0.000000264 0.000000146 14 6 -0.000000067 0.000000440 0.000000000 15 6 -0.000000315 0.000000600 -0.000000200 16 6 -0.000000078 0.000000257 -0.000000047 17 6 -0.000000049 0.000000032 -0.000000111 18 6 -0.000000198 -0.000000191 -0.000000175 19 6 -0.000000113 -0.000001585 -0.000000425 20 6 -0.000000225 -0.000000486 -0.000000384 21 6 -0.000000192 -0.000000699 -0.000000389 22 6 -0.000000404 -0.000000891 -0.000000399 23 6 -0.000000511 -0.000001029 -0.000000683 24 6 -0.000000405 -0.000000929 -0.000000789 25 6 -0.000000397 -0.000000567 -0.000000443 26 6 0.000000104 0.000000490 0.000000232 27 6 0.000000025 0.000000446 0.000000086 28 6 0.000000017 0.000000668 0.000000133 29 6 0.000000155 0.000000887 0.000000360 30 6 0.000000246 0.000000951 0.000000405 31 6 0.000000214 0.000000762 0.000000336 32 1 0.000000547 -0.000000718 0.000000436 33 1 0.000000630 0.000000205 0.000000674 34 1 -0.000000090 -0.000000056 -0.000000113 35 1 0.000000041 0.000000664 0.000000171 36 1 -0.000000141 -0.000000052 -0.000000150 37 1 -0.000000096 -0.000000574 -0.000000231 38 1 -0.000000200 -0.000001108 -0.000000449 39 1 -0.000000472 -0.000001060 -0.000000681 40 1 -0.000000378 -0.000000515 -0.000000455 41 1 -0.000000062 0.000000243 -0.000000018 42 1 0.000000166 0.000001048 0.000000394 43 1 0.000000319 0.000001149 0.000000561 44 1 0.000000419 0.000000305 0.000000471 45 1 0.000000292 0.000000002 0.000000290 46 1 -0.000000404 0.000000448 -0.000000308 47 1 -0.000000398 0.000000740 -0.000000242 48 1 -0.000000290 0.000000795 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001621 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000061 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= 1.41D-11 DEPred=-2.82D-11 R=-5.00D-01 Trust test=-5.00D-01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-8.86041116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 -0.00000 0.00000 0.00000 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0.00000 -3.12619 D102 0.01443 0.00000 0.00000 0.00000 0.00000 0.01443 D103 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.847161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976990 7.926816 6.671617 2 9 0 -1.995489 10.816260 2.821788 3 9 0 2.361821 9.384864 -0.060022 4 8 0 1.085305 8.420471 4.463572 5 7 0 1.126545 11.194140 5.091350 6 7 0 2.136183 10.915748 5.946956 7 7 0 2.712277 12.610459 4.572629 8 7 0 -0.491008 7.381814 6.489707 9 7 0 3.766924 4.254329 11.993132 10 6 0 3.059131 11.788257 5.596820 11 6 0 1.491605 12.203749 4.282772 12 6 0 -0.102546 10.427954 5.113339 13 6 0 -0.055458 9.191612 4.176694 14 6 0 -1.349958 8.337161 4.372013 15 6 0 -1.364764 7.114912 3.443290 16 6 0 -1.476344 7.878746 5.801887 17 6 0 -2.193010 7.230568 8.033404 18 6 0 -0.873602 7.014412 7.765439 19 6 0 2.984398 4.723091 11.280964 20 6 0 0.121746 6.432064 8.682923 21 6 0 -0.114259 6.373343 10.060602 22 6 0 0.817927 5.811745 10.914940 23 6 0 2.013766 5.303384 10.398924 24 6 0 2.264770 5.364194 9.025717 25 6 0 1.323463 5.924964 8.179339 26 6 0 0.066500 9.650691 2.727066 27 6 0 1.175810 9.299324 1.962202 28 6 0 1.278346 9.739993 0.654545 29 6 0 0.313176 10.529144 0.055912 30 6 0 -0.798744 10.887096 0.807595 31 6 0 -0.898477 10.445616 2.113498 32 1 0 4.014035 11.838738 6.100924 33 1 0 0.844462 12.606661 3.517194 34 1 0 0.922083 7.982262 5.321118 35 1 0 -2.207822 8.970821 4.138276 36 1 0 -2.743195 7.005277 8.934144 37 1 0 -1.027443 6.784507 10.475270 38 1 0 0.628504 5.772225 11.981186 39 1 0 3.192516 4.970339 8.627323 40 1 0 1.512860 5.967095 7.114041 41 1 0 1.952814 8.684057 2.394481 42 1 0 0.432532 10.852782 -0.970799 43 1 0 -1.588980 11.502832 0.395239 44 1 0 -0.928882 11.082247 4.836443 45 1 0 -0.243788 10.104493 6.143907 46 1 0 -0.480445 6.499500 3.616489 47 1 0 -2.253786 6.508251 3.627331 48 1 0 -1.373869 7.424002 2.396784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912577 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649881 4.233975 4.798172 0.000000 5 N 5.478290 3.878247 5.597858 2.844125 0.000000 6 N 5.966857 5.181436 6.203088 3.087261 1.352380 7 N 7.662247 5.333634 5.655858 4.496101 2.188510 8 N 2.551514 5.245237 7.419555 2.769259 4.371008 9 N 9.342701 12.664039 13.174795 9.013440 10.137414 10 C 7.245735 5.847629 6.185661 4.064754 2.084073 11 C 6.630768 4.027334 5.250071 3.809325 1.344015 12 C 4.116595 2.997536 5.824500 2.421399 1.448513 13 C 4.044712 2.870360 4.881634 1.406520 2.498769 14 C 2.846716 2.994301 5.875195 2.438407 3.848746 15 C 3.698724 3.805792 5.595830 2.957752 5.055969 16 C 1.735131 4.216572 7.166720 2.940510 4.274545 17 C 1.718677 6.329070 9.533678 4.990683 5.948532 18 C 2.540309 6.336589 8.793454 4.088599 5.349903 19 C 8.188290 11.553512 12.277528 7.984611 9.145350 20 C 3.985198 7.619499 9.496108 4.762891 6.048669 21 C 4.700396 8.699365 10.845610 6.079180 7.033715 22 C 6.072949 9.922680 11.644766 6.963985 7.935970 23 C 6.758910 10.192100 11.232505 6.768063 7.978629 24 C 6.291651 9.293199 9.936089 5.616506 7.124821 25 C 4.977402 7.977691 8.996453 4.482321 6.110537 26 C 5.272008 2.370511 3.620362 2.359419 3.015920 27 C 6.427139 3.618994 2.345917 2.652815 3.658459 28 C 7.589510 4.071031 1.345600 4.035727 4.671491 29 C 7.833573 3.614200 2.349417 4.946731 5.143872 30 C 6.920605 2.343969 3.605361 4.795837 4.706546 31 C 5.607229 1.357382 4.059425 3.682316 3.678125 32 H 8.031393 6.921891 6.834366 4.789878 3.126075 33 H 6.815778 3.428476 5.047655 4.298583 2.133718 34 H 4.126705 4.773931 5.744285 0.976757 3.226571 35 H 2.845942 2.276811 6.219226 3.354607 4.119406 36 H 2.454164 7.241791 10.612193 6.053610 6.876666 37 H 4.424181 8.704477 11.368436 6.578799 7.284993 38 H 6.770035 10.780639 12.690399 7.983507 8.781517 39 H 7.115360 9.736243 9.779983 5.803497 7.450305 40 H 4.918842 7.365212 7.991812 3.636873 5.618053 41 H 6.570409 4.507546 2.585150 2.259024 3.775757 42 H 8.865249 4.503370 2.589682 5.989544 6.111287 43 H 7.355772 2.554363 4.505760 5.762298 5.433491 44 H 4.185613 2.295046 6.138828 3.358724 2.074193 45 H 3.534282 3.822504 6.767259 2.725058 2.042797 46 H 4.195685 4.643417 5.469967 2.619017 5.176609 47 H 3.435554 4.390280 6.570792 3.937691 5.960499 48 H 4.593149 3.474831 4.882239 3.363346 5.265615 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436823 6.424558 0.000000 9 N 9.142760 11.225018 7.628816 0.000000 10 C 1.317460 1.358414 5.728654 9.908272 0.000000 11 C 2.200894 1.318890 5.661481 11.305751 2.087221 12 C 2.438189 3.602627 3.365154 10.020877 3.475684 13 C 3.302993 4.416519 2.969024 10.004203 4.296509 14 C 4.613321 5.899413 2.476915 10.046564 5.731517 15 C 5.742066 6.935323 3.180463 10.373859 6.785919 16 C 4.721734 6.437758 1.300356 8.885931 5.991399 17 C 6.056048 8.061143 2.302756 7.749726 7.368477 18 C 5.252247 7.373486 1.381612 6.857545 6.554303 19 C 8.217062 10.357914 6.488713 1.157267 9.068167 20 C 5.625557 7.859894 2.467324 5.383988 6.844054 21 C 6.528400 8.775464 3.729643 4.825813 7.701756 22 C 7.243584 9.488729 4.874537 3.504943 8.308074 23 C 7.164749 9.371604 5.086820 2.591443 8.136742 24 C 6.349414 8.516960 4.253992 3.506254 7.325089 25 C 5.527383 7.722240 2.875686 4.827685 6.637782 26 C 4.031334 4.377952 4.429005 11.343449 4.664817 27 C 4.406065 4.487613 5.191670 11.523255 4.790838 28 C 5.488889 5.064298 6.537641 12.839357 5.638498 29 C 6.178771 5.521620 7.207366 13.921167 6.310887 30 C 5.918416 5.428879 6.683420 13.782422 6.215462 31 C 4.911780 4.875594 5.357623 12.558072 5.440485 32 H 2.098082 2.150770 6.349074 9.607416 1.080977 33 H 3.229779 2.145388 6.157787 12.253316 3.146329 34 H 3.235901 5.018490 1.929499 8.155144 4.373624 35 H 5.091605 6.135389 3.316870 10.938083 6.148666 36 H 6.929892 8.955615 3.345055 7.701088 8.226884 37 H 6.897920 9.097713 4.065617 5.629534 8.095485 38 H 8.070988 10.295157 5.830988 3.486235 9.102786 39 H 6.606671 8.662713 4.894177 3.488736 7.462289 40 H 5.122478 7.213297 2.531149 5.640913 6.211187 41 H 4.199304 4.553871 4.943580 10.726024 4.595103 42 H 7.124726 6.246300 8.280078 14.923848 7.134967 43 H 6.711413 6.097396 7.438472 14.688009 6.981607 44 H 3.264289 3.957659 4.076545 10.949395 4.120785 45 H 2.522139 4.181758 2.755663 9.193675 3.747485 46 H 5.637470 6.960711 3.005657 9.656556 6.664928 47 H 6.639166 7.924160 3.473284 10.550628 7.744962 48 H 6.092329 6.951994 4.187272 11.338627 6.995601 11 12 13 14 15 11 C 0.000000 12 C 2.526778 0.000000 13 C 3.387864 1.551793 0.000000 14 C 4.799265 2.544999 1.563319 0.000000 15 C 5.895747 3.918993 2.562195 1.535134 0.000000 16 C 5.460959 2.976555 2.526615 1.506870 2.481708 17 C 7.237137 4.808336 4.825871 3.916767 4.665674 18 C 6.682244 4.390948 4.276523 3.673134 4.351128 19 C 10.351974 8.950658 8.926313 8.920860 9.277131 20 C 7.385810 5.362777 5.287023 4.937535 5.489057 21 C 8.363955 6.396516 6.524298 6.143579 6.775139 22 C 9.235649 7.470959 7.588825 7.340800 7.892271 23 C 9.235529 7.660118 7.623395 7.539370 7.942100 24 C 8.358996 6.822943 6.598910 6.600132 6.884913 25 C 7.391525 5.631232 5.347296 5.240381 5.574289 26 C 3.311986 2.515356 1.525467 2.537236 2.998611 27 C 3.731012 3.582968 2.536060 3.621112 3.663304 28 C 4.390854 4.718156 3.805955 4.763979 4.653405 29 C 4.696737 5.075493 4.348072 5.118548 5.093799 30 C 4.365332 4.385765 3.844213 4.417136 4.636447 31 C 3.675496 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462272 5.222137 6.634953 7.636035 33 H 1.080389 2.862039 3.592681 4.875944 5.919919 34 H 4.384458 2.659783 1.930756 2.487754 3.083537 35 H 4.915126 2.739740 2.164000 1.091829 2.153637 36 H 8.160447 5.769428 5.885348 4.952581 5.662294 37 H 8.605859 6.548316 6.812559 6.305909 7.047815 38 H 10.068516 8.329319 8.548105 8.269988 8.869701 39 H 8.607580 7.279497 6.940936 7.076526 7.227876 40 H 6.849262 5.148942 4.635207 4.618620 4.803396 41 H 4.020769 3.828560 2.732591 3.865136 3.816875 42 H 5.526911 6.122379 5.430866 6.168571 6.056907 43 H 5.009411 5.062145 4.689651 5.088550 5.347404 44 H 2.724532 1.089772 2.184637 2.815759 4.227365 45 H 3.298831 1.089333 2.176866 2.736180 4.181808 46 H 6.072180 4.220914 2.782429 2.168840 1.091215 47 H 6.848084 4.711701 3.512104 2.171720 1.091911 48 H 5.883355 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606031 5.700284 0.000000 20 C 3.598215 2.533295 1.473643 4.226722 0.000000 21 C 4.717856 3.027470 2.501068 3.716759 1.398980 22 C 5.973231 4.402505 3.771874 2.452089 2.418959 23 C 6.320294 5.196797 4.266117 1.434176 2.792547 24 C 5.541840 4.933543 3.763097 2.452553 2.418761 25 C 4.160344 3.753862 2.487027 3.717968 1.398167 26 C 3.869713 6.254567 5.763589 10.293908 6.770144 27 C 4.878027 7.244874 6.564942 10.538132 7.382434 28 C 6.127617 8.532004 7.913563 11.874372 8.759850 29 C 6.575958 8.988990 8.555617 12.916945 9.552384 30 C 5.869605 8.217450 7.963346 12.727867 9.094802 31 C 4.530669 6.859857 6.611975 11.483312 7.765746 32 H 6.776077 7.968508 7.066380 8.861456 7.144842 33 H 5.741005 7.650147 7.229977 11.269699 8.082866 34 H 2.448327 4.198255 3.183696 7.098951 3.787531 35 H 2.120210 4.266231 4.331743 9.798998 5.703157 36 H 3.489827 1.079255 2.204843 6.597064 2.932502 37 H 4.820724 2.742303 2.723914 4.581861 2.158091 38 H 6.859413 5.066822 4.644553 2.672309 3.401577 39 H 6.183864 5.870713 4.631889 2.673248 3.401376 40 H 3.783055 4.021825 2.686335 4.590885 2.147740 41 H 4.900823 7.148283 6.294723 9.783814 6.925951 42 H 7.639239 10.054331 9.631247 13.935237 10.622320 43 H 6.509879 8.772608 8.658956 13.615421 9.865342 44 H 3.390311 5.162752 5.012918 9.863289 6.125637 45 H 2.567123 3.953367 3.546073 8.109873 4.479616 46 H 2.769494 4.793378 4.199225 8.596798 5.102542 47 H 2.685399 4.465302 4.391474 9.444759 5.586410 48 H 3.436862 5.699113 5.407447 10.257586 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034577 9.074328 9.030411 7.929656 6.722223 27 C 8.706878 9.614718 9.372726 8.158696 7.075373 28 C 10.087001 10.996310 10.732067 9.497219 8.436765 29 C 10.841919 11.850195 11.712321 10.532940 9.391976 30 C 10.317976 11.425027 11.449090 10.364608 9.136144 31 C 8.964088 10.093770 10.177033 9.143618 7.884652 32 H 7.911537 8.349522 8.073707 7.316698 6.821416 33 H 9.087881 10.044811 10.102640 9.209474 8.161501 34 H 5.111295 6.001070 5.843995 4.730871 3.544433 35 H 6.797341 8.065860 8.394500 7.543137 6.170690 36 H 2.929087 4.246134 5.260294 5.270792 4.274869 37 H 1.083932 2.131892 3.383564 3.867449 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867489 3.402915 2.153819 1.083767 2.146010 40 H 3.390395 3.867028 3.388492 2.140879 1.082824 41 H 8.269317 9.062912 8.689291 7.422405 6.439974 42 H 11.918731 12.916322 12.750165 11.550412 10.430828 43 H 11.041091 12.200237 12.307991 11.270289 10.009353 44 H 7.080199 8.232718 8.543748 7.774674 6.545653 45 H 5.410985 6.505205 6.800910 6.088361 4.905887 46 H 6.455741 7.444874 7.324834 6.171294 4.940017 47 H 6.781058 7.939130 8.094330 7.132236 5.818738 48 H 7.837385 8.942165 8.944682 7.837426 6.554438 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635025 5.624337 6.446066 7.207882 7.217188 33 H 3.157101 3.669641 4.074408 4.071709 3.605407 34 H 3.200747 3.616814 4.999344 5.880456 5.636594 35 H 2.761572 4.036357 4.988123 5.044749 4.092804 36 H 7.308927 8.320410 9.602251 10.029060 9.213588 37 H 8.333450 9.146089 10.511812 11.152694 10.504641 38 H 10.049730 10.635789 12.019079 12.842891 12.371260 39 H 8.154184 8.199455 9.485718 10.614142 10.587083 40 H 5.908163 6.144819 7.484306 8.489330 8.325935 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736716 3.983692 4.915463 4.970122 4.035671 45 H 3.460783 4.488899 5.708139 6.128150 5.421869 46 H 3.319673 3.649502 4.729404 5.435585 5.219407 47 H 4.008633 4.724921 5.635386 5.959187 5.407619 48 H 2.672432 3.194770 3.928544 4.238834 3.853481 31 32 33 34 35 31 C 0.000000 32 H 6.478667 0.000000 33 H 3.110999 4.160716 0.000000 34 H 4.435243 5.004066 4.964396 0.000000 35 H 2.826505 7.126602 4.787642 3.488935 0.000000 36 H 7.858761 8.777793 8.578469 5.238579 5.210599 37 H 9.129051 8.372375 9.263709 5.639198 6.806670 38 H 11.024677 9.101752 10.880960 7.023315 8.932357 39 H 9.441653 7.364272 9.483680 5.015730 8.082021 40 H 7.132821 6.462080 7.580758 2.761248 5.632142 41 H 3.363317 5.285676 4.227972 3.181215 4.520392 42 H 3.383823 7.988024 4.836100 6.933092 6.051106 43 H 2.132349 8.003840 4.109341 6.554703 4.561180 44 H 2.796543 5.157870 2.684959 3.642923 2.565394 45 H 4.097460 4.597664 3.787446 2.557363 3.027408 46 H 4.243297 7.408119 6.250012 2.659215 3.059987 47 H 4.430734 8.591760 6.841190 3.889443 2.515438 48 H 3.071873 7.889237 5.747718 3.759624 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.708846 2.456553 0.000000 39 H 6.282338 4.951178 4.297159 0.000000 40 H 4.743902 4.291755 4.950673 2.470787 0.000000 41 H 8.224232 8.819828 10.106309 7.360496 5.463487 42 H 11.090375 12.234986 13.914179 11.590712 9.507980 43 H 9.719728 11.143829 13.114543 11.545708 9.241650 44 H 6.058429 7.090603 9.037097 8.289277 6.108546 45 H 4.861851 5.513359 7.321425 6.658460 4.598374 46 H 5.801146 6.886458 8.469170 6.398237 4.060737 47 H 5.352459 6.962364 8.867707 7.551643 5.161165 48 H 6.692343 8.111159 9.929683 8.105057 5.719116 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474222 5.969101 4.509647 0.000000 45 H 4.571750 7.185846 6.067295 1.770541 0.000000 46 H 3.490895 6.389664 6.052986 4.763502 4.409062 47 H 4.893826 6.872703 5.986169 4.913122 4.827650 48 H 3.557325 5.134222 4.548550 4.419582 4.743737 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724435 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752194428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000004 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2596 480. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000100 0.000000327 0.000000015 2 9 0.000000281 0.000000834 0.000000476 3 9 -0.000000054 0.000000565 0.000000072 4 8 -0.000000052 0.000000103 -0.000000046 5 7 0.000000536 -0.000000227 0.000000683 6 7 0.000000289 -0.000000459 -0.000000032 7 7 0.000000796 -0.000000204 0.000000655 8 7 -0.000000162 0.000000014 -0.000000250 9 7 -0.000000398 -0.000001684 -0.000000730 10 6 0.000000519 -0.000000370 0.000000476 11 6 0.000000442 -0.000000062 0.000000609 12 6 0.000000446 0.000000379 0.000000338 13 6 0.000000036 0.000000081 0.000000129 14 6 -0.000000073 0.000000576 -0.000000004 15 6 -0.000000358 0.000000583 -0.000000188 16 6 -0.000000079 0.000000236 -0.000000046 17 6 -0.000000113 -0.000000017 -0.000000130 18 6 -0.000000183 -0.000000228 -0.000000105 19 6 -0.000000696 -0.000001271 -0.000000963 20 6 -0.000000258 -0.000000490 -0.000000367 21 6 -0.000000233 -0.000000742 -0.000000307 22 6 -0.000000289 -0.000001016 -0.000000465 23 6 -0.000000187 -0.000001176 -0.000000574 24 6 -0.000000353 -0.000000905 -0.000000456 25 6 -0.000000314 -0.000000561 -0.000000463 26 6 0.000000125 0.000000534 0.000000117 27 6 -0.000000083 0.000000443 0.000000178 28 6 0.000000126 0.000000607 0.000000133 29 6 0.000000130 0.000000900 0.000000331 30 6 0.000000158 0.000000993 0.000000508 31 6 0.000000290 0.000000729 0.000000310 32 1 0.000000612 -0.000000750 0.000000425 33 1 0.000000580 0.000000286 0.000000640 34 1 -0.000000092 -0.000000083 -0.000000108 35 1 0.000000058 0.000000619 0.000000182 36 1 -0.000000158 -0.000000045 -0.000000155 37 1 -0.000000115 -0.000000663 -0.000000242 38 1 -0.000000264 -0.000001160 -0.000000464 39 1 -0.000000479 -0.000000940 -0.000000687 40 1 -0.000000338 -0.000000445 -0.000000450 41 1 -0.000000093 0.000000225 -0.000000038 42 1 0.000000183 0.000001055 0.000000351 43 1 0.000000334 0.000001172 0.000000563 44 1 0.000000387 0.000000284 0.000000489 45 1 0.000000247 -0.000000033 0.000000257 46 1 -0.000000382 0.000000438 -0.000000300 47 1 -0.000000378 0.000000750 -0.000000246 48 1 -0.000000293 0.000000797 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001684 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000085 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= 3.87D-11 DEPred=-2.85D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.03102136D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35423 0.64577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 0.00000 2.65794 R6 1.84580 0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 -0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 -0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 -0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57680 0.00000 0.00000 -0.00000 0.00000 2.57680 R30 2.03950 0.00000 -0.00000 0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 0.00000 2.78478 R32 2.71020 -0.00000 -0.00000 0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 R39 2.64048 -0.00000 -0.00000 0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 -0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 1.90972 -0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26133 -0.00000 -0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 0.00000 0.00000 -0.00000 0.00000 1.79111 A7 1.78787 -0.00000 -0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 0.00000 -0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 0.00000 1.92924 A13 2.14570 0.00000 -0.00000 0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 0.00000 -0.00000 -0.00000 -0.00000 1.89860 A17 1.85609 0.00000 0.00000 0.00000 0.00000 1.85609 A18 1.92622 0.00000 -0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 -0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 -0.00000 -0.00000 0.00000 -0.00000 1.92458 A23 1.86918 0.00000 -0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 -0.00000 0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 -0.00000 0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 -0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 -0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 -0.00000 0.00000 1.88247 A30 1.90821 0.00000 -0.00000 0.00000 -0.00000 1.90821 A31 1.90179 0.00000 -0.00000 0.00000 -0.00000 1.90179 A32 1.88999 -0.00000 -0.00000 -0.00000 -0.00000 1.88999 A33 1.92323 -0.00000 -0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 -0.00000 0.00000 0.00000 1.92649 A35 1.93344 -0.00000 0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A38 1.88832 0.00000 -0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 -0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 -0.00000 0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 -0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10984 A44 2.24488 0.00000 0.00000 0.00000 0.00000 2.24488 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 -0.00000 0.00000 2.08625 A47 2.20662 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 -0.00000 -0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 -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 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.762716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976997 7.926800 6.671610 2 9 0 -1.995481 10.816272 2.821799 3 9 0 2.361809 9.384855 -0.060031 4 8 0 1.085302 8.420458 4.463565 5 7 0 1.126559 11.194130 5.091347 6 7 0 2.136207 10.915724 5.946936 7 7 0 2.712284 12.610454 4.572625 8 7 0 -0.491010 7.381816 6.489708 9 7 0 3.766927 4.254359 11.993146 10 6 0 3.059152 11.788238 5.596799 11 6 0 1.491608 12.203749 4.282779 12 6 0 -0.102534 10.427946 5.113342 13 6 0 -0.055457 9.191607 4.176693 14 6 0 -1.349961 8.337162 4.372014 15 6 0 -1.364777 7.114917 3.443286 16 6 0 -1.476347 7.878744 5.801886 17 6 0 -2.193017 7.230553 8.033398 18 6 0 -0.873606 7.014406 7.765437 19 6 0 2.984401 4.723114 11.280975 20 6 0 0.121743 6.432064 8.682924 21 6 0 -0.114279 6.373314 10.060599 22 6 0 0.817908 5.811723 10.914940 23 6 0 2.013767 5.303399 10.398931 24 6 0 2.264787 5.364237 9.025729 25 6 0 1.323478 5.925000 8.179348 26 6 0 0.066500 9.650690 2.727066 27 6 0 1.175805 9.299318 1.962197 28 6 0 1.278339 9.739989 0.654541 29 6 0 0.313172 10.529149 0.055914 30 6 0 -0.798743 10.887107 0.807602 31 6 0 -0.898474 10.445624 2.113504 32 1 0 4.014063 11.838711 6.100891 33 1 0 0.844455 12.606673 3.517216 34 1 0 0.922082 7.982252 5.321113 35 1 0 -2.207822 8.970829 4.138280 36 1 0 -2.743204 7.005256 8.934135 37 1 0 -1.027477 6.784449 10.475262 38 1 0 0.628472 5.772181 11.981182 39 1 0 3.192548 4.970411 8.627341 40 1 0 1.512889 5.967152 7.114053 41 1 0 1.952806 8.684044 2.394471 42 1 0 0.432526 10.852789 -0.970797 43 1 0 -1.588976 11.502849 0.395251 44 1 0 -0.928870 11.082242 4.836454 45 1 0 -0.243771 10.104482 6.143910 46 1 0 -0.480461 6.499499 3.616481 47 1 0 -2.253802 6.508260 3.627328 48 1 0 -1.373883 7.424011 2.396781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912582 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649886 4.233975 4.798171 0.000000 5 N 5.478306 3.878241 5.597858 2.844128 0.000000 6 N 5.966882 5.181430 6.203072 3.087255 1.352380 7 N 7.662263 5.333623 5.655866 4.496113 2.188510 8 N 2.551514 5.245234 7.419557 2.769259 4.371005 9 N 9.342702 12.664030 13.174803 9.013439 10.137395 10 C 7.245758 5.847619 6.185650 4.064756 2.084073 11 C 6.630780 4.027325 5.250086 3.809339 1.344015 12 C 4.116609 2.997535 5.824501 2.421399 1.448513 13 C 4.044718 2.870360 4.881634 1.406520 2.498770 14 C 2.846716 2.994302 5.875194 2.438406 3.848747 15 C 3.698714 3.805793 5.595828 2.957751 5.055970 16 C 1.735131 4.216573 7.166720 2.940511 4.274548 17 C 1.718676 6.329072 9.533679 4.990687 5.948545 18 C 2.540309 6.336587 8.793457 4.088602 5.349907 19 C 8.188291 11.553504 12.277535 7.984611 9.145333 20 C 3.985198 7.619495 9.496112 4.762893 6.048665 21 C 4.700395 8.699368 10.845623 6.079193 7.033733 22 C 6.072948 9.922681 11.644779 6.963996 7.935981 23 C 6.758911 10.192093 11.232512 6.768063 7.978615 24 C 6.291653 9.293186 9.936086 5.616494 7.124785 25 C 4.977405 7.977679 8.996449 4.482308 6.110503 26 C 5.272011 2.370511 3.620362 2.359419 3.015917 27 C 6.427141 3.618994 2.345918 2.652814 3.658458 28 C 7.589510 4.071031 1.345600 4.035727 4.671489 29 C 7.833573 3.614200 2.349418 4.946731 5.143869 30 C 6.920607 2.343969 3.605362 4.795836 4.706541 31 C 5.607233 1.357382 4.059424 3.682316 3.678120 32 H 8.031418 6.921881 6.834348 4.789877 3.126075 33 H 6.815784 3.428466 5.047689 4.298602 2.133718 34 H 4.126710 4.773930 5.744285 0.976757 3.226571 35 H 2.845942 2.276812 6.219225 3.354607 4.119405 36 H 2.454164 7.241794 10.612194 6.053615 6.876681 37 H 4.424179 8.704488 11.368455 6.578820 7.285032 38 H 6.770033 10.780644 12.690417 7.983523 8.781540 39 H 7.115363 9.736223 9.779973 5.803476 7.450251 40 H 4.918846 7.365193 7.991798 3.636843 5.617997 41 H 6.570410 4.507546 2.585150 2.259024 3.775759 42 H 8.865249 4.503370 2.589682 5.989544 6.111283 43 H 7.355774 2.554363 4.505760 5.762298 5.433485 44 H 4.185623 2.295045 6.138831 3.358725 2.074193 45 H 3.534302 3.822506 6.767259 2.725057 2.042798 46 H 4.195676 4.643418 5.469965 2.619017 5.176611 47 H 3.435538 4.390281 6.570789 3.937691 5.960500 48 H 4.593140 3.474833 4.882236 3.363346 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436822 6.424560 0.000000 9 N 9.142740 11.225004 7.628817 0.000000 10 C 1.317460 1.358414 5.728656 9.908256 0.000000 11 C 2.200894 1.318890 5.661480 11.305735 2.087221 12 C 2.438189 3.602627 3.365146 10.020858 3.475684 13 C 3.302988 4.416523 2.969022 10.004197 4.296508 14 C 4.613321 5.899416 2.476916 10.046566 5.731518 15 C 5.742063 6.935327 3.180470 10.373875 6.785918 16 C 4.721741 6.437763 1.300356 8.885932 5.991406 17 C 6.056071 8.061158 2.302756 7.749727 7.368499 18 C 5.252257 7.373494 1.381612 6.857545 6.554315 19 C 8.217045 10.357902 6.488714 1.157267 9.068154 20 C 5.625559 7.859897 2.467325 5.383989 6.844059 21 C 6.528431 8.775491 3.729646 4.825813 7.701790 22 C 7.243604 9.488749 4.874539 3.504943 8.308100 23 C 7.164737 9.371597 5.086821 2.591443 8.136734 24 C 6.349371 8.516927 4.253991 3.506254 7.325050 25 C 5.527343 7.722210 2.875685 4.827685 6.637747 26 C 4.031323 4.377953 4.429005 11.343447 4.664809 27 C 4.406051 4.487619 5.191671 11.523257 4.790830 28 C 5.488874 5.064302 6.537642 12.839360 5.638487 29 C 6.178757 5.521617 7.207366 13.921168 6.310873 30 C 5.918404 5.428871 6.683420 13.782419 6.215449 31 C 4.911770 4.875587 5.357622 12.558067 5.440474 32 H 2.098082 2.150770 6.349077 9.607400 1.080977 33 H 3.229779 2.145388 6.157785 12.253301 3.146329 34 H 3.235894 5.018497 1.929500 8.155143 4.373625 35 H 5.091605 6.135387 3.316869 10.938082 6.148665 36 H 6.929919 8.955633 3.345055 7.701090 8.226910 37 H 6.897976 9.097762 4.065622 5.629533 8.095544 38 H 8.071024 10.295192 5.830991 3.486234 9.102829 39 H 6.606601 8.662657 4.894175 3.488737 7.462221 40 H 5.122407 7.213243 2.531145 5.640913 6.211121 41 H 4.199290 4.553884 4.943582 10.726029 4.595098 42 H 7.124711 6.246296 8.280079 14.923850 7.134952 43 H 6.711402 6.097384 7.438471 14.688004 6.981593 44 H 3.264291 3.957656 4.076534 10.949371 4.120785 45 H 2.522144 4.181758 2.755652 9.193650 3.747488 46 H 5.637465 6.960719 3.005666 9.656577 6.664929 47 H 6.639164 7.924164 3.473292 10.550647 7.744963 48 H 6.092323 6.951997 4.187278 11.338643 6.995598 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387870 1.551793 0.000000 14 C 4.799268 2.544999 1.563319 0.000000 15 C 5.895752 3.918993 2.562195 1.535135 0.000000 16 C 5.460963 2.976556 2.526616 1.506870 2.481708 17 C 7.237147 4.808343 4.825875 3.916767 4.665670 18 C 6.682247 4.390947 4.276524 3.673135 4.351131 19 C 10.351960 8.950640 8.926308 8.920862 9.277146 20 C 7.385809 5.362769 5.287022 4.937536 5.489065 21 C 8.363974 6.396524 6.524307 6.143583 6.775142 22 C 9.235661 7.470961 7.588831 7.340803 7.892277 23 C 9.235519 7.660102 7.623391 7.539372 7.942113 24 C 8.358966 6.822911 6.598896 6.600133 6.884931 25 C 7.391496 5.631201 5.347282 5.240381 5.574307 26 C 3.311992 2.515356 1.525467 2.537236 2.998611 27 C 3.731025 3.582969 2.536060 3.621111 3.663302 28 C 4.390866 4.718157 3.805955 4.763978 4.653404 29 C 4.696742 5.075494 4.348072 5.118548 5.093798 30 C 4.365330 4.385765 3.844213 4.417136 4.636447 31 C 3.675493 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222134 6.634953 7.636033 33 H 1.080389 2.862038 3.592691 4.875947 5.919928 34 H 4.384465 2.659779 1.930756 2.487756 3.083541 35 H 4.915123 2.739740 2.164000 1.091829 2.153637 36 H 8.160458 5.769437 5.885352 4.952580 5.662288 37 H 8.605897 6.548341 6.812577 6.305915 7.047813 38 H 10.068540 8.329330 8.548116 8.269992 8.869704 39 H 8.607532 7.279453 6.940914 7.076525 7.227900 40 H 6.849213 5.148895 4.635181 4.618619 4.803421 41 H 4.020788 3.828560 2.732591 3.865135 3.816874 42 H 5.526916 6.122379 5.430866 6.168570 6.056906 43 H 5.009404 5.062145 4.689651 5.088550 5.347404 44 H 2.724527 1.089772 2.184637 2.815757 4.227364 45 H 3.298829 1.089333 2.176866 2.736182 4.181809 46 H 6.072189 4.220914 2.782429 2.168840 1.091215 47 H 6.848088 4.711701 3.512104 2.171720 1.091911 48 H 5.883360 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717858 3.027467 2.501068 3.716758 1.398980 22 C 5.973232 4.402503 3.771874 2.452089 2.418959 23 C 6.320294 5.196797 4.266118 1.434176 2.792547 24 C 5.541840 4.933546 3.763097 2.452553 2.418761 25 C 4.160343 3.753866 2.487027 3.717968 1.398167 26 C 3.869714 6.254569 5.763590 10.293906 6.770144 27 C 4.878027 7.244876 6.564945 10.538134 7.382436 28 C 6.127617 8.532005 7.913565 11.874375 8.759853 29 C 6.575958 8.988991 8.555618 12.916946 9.552385 30 C 5.869605 8.217452 7.963346 12.727864 9.094801 31 C 4.530670 6.859859 6.611975 11.483308 7.765745 32 H 6.776086 7.968535 7.066395 8.861444 7.144850 33 H 5.741006 7.650150 7.229977 11.269686 8.082862 34 H 2.448330 4.198260 3.183700 7.098950 3.787533 35 H 2.120210 4.266230 4.331742 9.798997 5.703156 36 H 3.489827 1.079255 2.204843 6.597066 2.932503 37 H 4.820727 2.742297 2.723914 4.581860 2.158091 38 H 6.859415 5.066819 4.644553 2.672308 3.401577 39 H 6.183864 5.870717 4.631889 2.673248 3.401376 40 H 3.783054 4.021830 2.686336 4.590884 2.147740 41 H 4.900823 7.148285 6.294725 9.783818 6.925955 42 H 7.639239 10.054332 9.631248 13.935239 10.622322 43 H 6.509879 8.772609 8.658956 13.615416 9.865341 44 H 3.390309 5.162754 5.012912 9.863267 6.125625 45 H 2.567126 3.953378 3.546070 8.109849 4.479604 46 H 2.769495 4.793375 4.199230 8.596818 5.102553 47 H 2.685399 4.465294 4.391477 9.444778 5.586419 48 H 3.436862 5.699109 5.407450 10.257601 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034586 9.074335 9.030410 7.929646 6.722212 27 C 8.706889 9.614729 9.372728 8.158690 7.075365 28 C 10.087012 10.996320 10.732071 9.497214 8.436759 29 C 10.841928 11.850203 11.712323 10.532934 9.391969 30 C 10.317983 11.425032 11.449088 10.364599 9.136135 31 C 8.964094 10.093774 10.177030 9.143608 7.884641 32 H 7.911577 8.349554 8.073701 7.316656 6.821379 33 H 9.087893 10.044818 10.102629 9.209448 8.161476 34 H 5.111307 6.001079 5.843995 4.730860 3.544420 35 H 6.797342 8.065861 8.394499 7.543135 6.170687 36 H 2.929081 4.246131 5.260296 5.270797 4.274875 37 H 1.083932 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867489 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388492 2.140879 1.082824 41 H 8.269330 9.062925 8.689296 7.422400 6.439967 42 H 11.918741 12.916331 12.750167 11.550407 10.430822 43 H 11.041096 12.200240 12.307988 11.270279 10.009343 44 H 7.080201 8.232715 8.543729 7.774641 6.545621 45 H 5.410992 6.505204 6.800889 6.088322 4.905849 46 H 6.455747 7.444884 7.324852 6.171318 4.940040 47 H 6.781058 7.939135 8.094347 7.132262 5.818763 48 H 7.837389 8.942172 8.944695 7.837444 6.554454 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635014 5.624323 6.446049 7.207863 7.217171 33 H 3.157117 3.669669 4.074437 4.071729 3.605415 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761571 4.036356 4.988123 5.044749 4.092804 36 H 7.308930 8.320412 9.602252 10.029061 9.213589 37 H 8.333467 9.146108 10.511830 11.152710 10.504655 38 H 10.049742 10.635804 12.019095 12.842904 12.371269 39 H 8.154166 8.199441 9.485706 10.614129 10.587068 40 H 5.908142 6.144800 7.484291 8.489315 8.325919 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736718 3.983695 4.915467 4.970125 4.035674 45 H 3.460783 4.488898 5.708139 6.128150 5.421870 46 H 3.319673 3.649500 4.729402 5.435584 5.219406 47 H 4.008632 4.724919 5.635384 5.959186 5.407619 48 H 2.672432 3.194769 3.928542 4.238833 3.853481 31 32 33 34 35 31 C 0.000000 32 H 6.478655 0.000000 33 H 3.111004 4.160716 0.000000 34 H 4.435243 5.004065 4.964407 0.000000 35 H 2.826505 7.126601 4.787638 3.488936 0.000000 36 H 7.858763 8.777825 8.578472 5.238585 5.210598 37 H 9.129066 8.372444 9.263737 5.639217 6.806674 38 H 11.024686 9.101804 10.880977 7.023329 8.932358 39 H 9.441636 7.364196 9.483639 5.015710 8.082017 40 H 7.132802 6.462010 7.580718 2.761216 5.632139 41 H 3.363317 5.285665 4.228004 3.181216 4.520391 42 H 3.383823 7.988004 4.836119 6.933092 6.051106 43 H 2.132349 8.003823 4.109341 6.554703 4.561180 44 H 2.796545 5.157871 2.684950 3.642919 2.565392 45 H 4.097461 4.597668 3.787442 2.557356 3.027411 46 H 4.243297 7.408118 6.250026 2.659220 3.059987 47 H 4.430734 8.591760 6.841196 3.889447 2.515438 48 H 3.071873 7.889231 5.747729 3.759628 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316797 0.000000 38 H 4.708839 2.456552 0.000000 39 H 6.282345 4.951178 4.297159 0.000000 40 H 4.743910 4.291756 4.950673 2.470787 0.000000 41 H 8.224235 8.819849 10.106327 7.360482 5.463468 42 H 11.090376 12.235001 13.914192 11.590700 9.507966 43 H 9.719728 11.143842 13.114551 11.545693 9.241634 44 H 6.058433 7.090621 9.037101 8.289233 6.108502 45 H 4.861864 5.513386 7.321434 6.658409 4.598319 46 H 5.801141 6.886458 8.469177 6.398267 4.060769 47 H 5.352450 6.962353 8.867705 7.551678 5.161202 48 H 6.692337 8.111158 9.929688 8.105080 5.719138 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474225 5.969105 4.509649 0.000000 45 H 4.571749 7.185846 6.067296 1.770541 0.000000 46 H 3.490892 6.389663 6.052986 4.763501 4.409061 47 H 4.893824 6.872702 5.986170 4.913119 4.827652 48 H 3.557323 5.134220 4.548550 4.419581 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724436 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751975432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2411 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 0.000000038 0.000000349 -0.000000008 2 9 0.000000232 0.000000844 0.000000488 3 9 -0.000000039 0.000000574 0.000000071 4 8 -0.000000079 0.000000043 -0.000000045 5 7 0.000000277 -0.000000092 0.000000357 6 7 0.000000593 -0.000000417 0.000000466 7 7 0.000000640 -0.000000371 0.000000617 8 7 -0.000000090 -0.000000072 -0.000000182 9 7 -0.000000350 -0.000001745 -0.000000698 10 6 0.000000552 -0.000000373 0.000000434 11 6 0.000000650 0.000000156 0.000000473 12 6 0.000000177 0.000000064 0.000000317 13 6 0.000000141 0.000000300 0.000000125 14 6 -0.000000057 0.000000453 0.000000051 15 6 -0.000000304 0.000000600 -0.000000194 16 6 -0.000000290 0.000000340 -0.000000158 17 6 -0.000000070 0.000000001 -0.000000153 18 6 -0.000000270 -0.000000217 -0.000000012 19 6 -0.000000813 -0.000001173 -0.000001078 20 6 -0.000000228 -0.000000477 -0.000000451 21 6 -0.000000136 -0.000000724 -0.000000236 22 6 -0.000000049 -0.000001072 -0.000000496 23 6 -0.000000339 -0.000001127 -0.000000484 24 6 -0.000000440 -0.000000935 -0.000000415 25 6 -0.000000275 -0.000000660 -0.000000423 26 6 0.000000099 0.000000489 0.000000208 27 6 -0.000000034 0.000000461 0.000000113 28 6 -0.000000004 0.000000672 0.000000153 29 6 0.000000168 0.000000876 0.000000354 30 6 0.000000238 0.000000965 0.000000406 31 6 0.000000319 0.000000708 0.000000337 32 1 0.000000529 -0.000000733 0.000000413 33 1 0.000000623 0.000000205 0.000000677 34 1 -0.000000080 -0.000000061 -0.000000129 35 1 0.000000036 0.000000629 0.000000172 36 1 -0.000000135 -0.000000058 -0.000000144 37 1 -0.000000146 -0.000000565 -0.000000236 38 1 -0.000000237 -0.000001096 -0.000000537 39 1 -0.000000527 -0.000001006 -0.000000697 40 1 -0.000000379 -0.000000488 -0.000000483 41 1 -0.000000074 0.000000239 -0.000000025 42 1 0.000000165 0.000001047 0.000000391 43 1 0.000000314 0.000001160 0.000000557 44 1 0.000000444 0.000000311 0.000000491 45 1 0.000000300 -0.000000005 0.000000278 46 1 -0.000000406 0.000000446 -0.000000309 47 1 -0.000000394 0.000000741 -0.000000244 48 1 -0.000000290 0.000000791 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001745 RMS 0.000000494 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 0.000000049 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -3.14D-11 DEPred=-4.76D-11 R= 6.59D-01 Trust test= 6.59D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.15813714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.547807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976991 7.926815 6.671616 2 9 0 -1.995488 10.816261 2.821791 3 9 0 2.361819 9.384865 -0.060023 4 8 0 1.085305 8.420469 4.463571 5 7 0 1.126546 11.194139 5.091350 6 7 0 2.136186 10.915744 5.946953 7 7 0 2.712276 12.610459 4.572629 8 7 0 -0.491009 7.381813 6.489707 9 7 0 3.766924 4.254334 11.993134 10 6 0 3.059133 11.788256 5.596817 11 6 0 1.491603 12.203750 4.282774 12 6 0 -0.102544 10.427952 5.113340 13 6 0 -0.055458 9.191611 4.176694 14 6 0 -1.349958 8.337160 4.372013 15 6 0 -1.364764 7.114911 3.443289 16 6 0 -1.476344 7.878745 5.801886 17 6 0 -2.193011 7.230568 8.033403 18 6 0 -0.873603 7.014411 7.765438 19 6 0 2.984398 4.723095 11.280965 20 6 0 0.121745 6.432063 8.682923 21 6 0 -0.114260 6.373342 10.060602 22 6 0 0.817926 5.811745 10.914940 23 6 0 2.013766 5.303386 10.398925 24 6 0 2.264770 5.364196 9.025718 25 6 0 1.323463 5.924965 8.179339 26 6 0 0.066501 9.650691 2.727066 27 6 0 1.175810 9.299324 1.962201 28 6 0 1.278346 9.739994 0.654545 29 6 0 0.313176 10.529147 0.055913 30 6 0 -0.798744 10.887099 0.807597 31 6 0 -0.898476 10.445618 2.113499 32 1 0 4.014039 11.838735 6.100918 33 1 0 0.844458 12.606663 3.517199 34 1 0 0.922083 7.982260 5.321116 35 1 0 -2.207822 8.970820 4.138275 36 1 0 -2.743196 7.005277 8.934143 37 1 0 -1.027444 6.784506 10.475269 38 1 0 0.628502 5.772226 11.981186 39 1 0 3.192517 4.970342 8.627325 40 1 0 1.512861 5.967095 7.114041 41 1 0 1.952813 8.684056 2.394479 42 1 0 0.432531 10.852785 -0.970798 43 1 0 -1.588979 11.502835 0.395242 44 1 0 -0.928881 11.082245 4.836446 45 1 0 -0.243786 10.104490 6.143908 46 1 0 -0.480445 6.499499 3.616488 47 1 0 -2.253786 6.508250 3.627329 48 1 0 -1.373869 7.424002 2.396783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912576 0.000000 3 F 8.714572 5.416629 0.000000 4 O 4.649882 4.233975 4.798172 0.000000 5 N 5.478290 3.878246 5.597858 2.844125 0.000000 6 N 5.966860 5.181435 6.203085 3.087260 1.352380 7 N 7.662247 5.333631 5.655860 4.496104 2.188510 8 N 2.551514 5.245236 7.419556 2.769260 4.371009 9 N 9.342700 12.664036 13.174796 9.013439 10.137411 10 C 7.245737 5.847626 6.185658 4.064754 2.084073 11 C 6.630767 4.027332 5.250074 3.809328 1.344015 12 C 4.116594 2.997535 5.824500 2.421399 1.448513 13 C 4.044712 2.870360 4.881634 1.406519 2.498769 14 C 2.846716 2.994301 5.875195 2.438407 3.848746 15 C 3.698724 3.805793 5.595829 2.957751 5.055969 16 C 1.735131 4.216572 7.166720 2.940510 4.274545 17 C 1.718677 6.329069 9.533679 4.990684 5.948532 18 C 2.540309 6.336588 8.793455 4.088600 5.349904 19 C 8.188289 11.553509 12.277529 7.984610 9.145346 20 C 3.985198 7.619497 9.496109 4.762892 6.048668 21 C 4.700396 8.699364 10.845611 6.079181 7.033715 22 C 6.072949 9.922678 11.644768 6.963986 7.935969 23 C 6.758910 10.192098 11.232507 6.768063 7.978626 24 C 6.291651 9.293198 9.936090 5.616505 7.124819 25 C 4.977403 7.977690 8.996454 4.482321 6.110536 26 C 5.272007 2.370511 3.620362 2.359419 3.015919 27 C 6.427139 3.618994 2.345918 2.652815 3.658459 28 C 7.589509 4.071031 1.345600 4.035727 4.671491 29 C 7.833572 3.614200 2.349417 4.946731 5.143871 30 C 6.920604 2.343969 3.605361 4.795837 4.706544 31 C 5.607229 1.357382 4.059424 3.682316 3.678124 32 H 8.031395 6.921888 6.834362 4.789878 3.126075 33 H 6.815775 3.428473 5.047662 4.298587 2.133718 34 H 4.126706 4.773931 5.744285 0.976757 3.226572 35 H 2.845942 2.276811 6.219225 3.354607 4.119406 36 H 2.454164 7.241790 10.612193 6.053611 6.876665 37 H 4.424182 8.704476 11.368437 6.578800 7.284993 38 H 6.770034 10.780637 12.690400 7.983508 8.781516 39 H 7.115361 9.736241 9.779984 5.803496 7.450302 40 H 4.918842 7.365211 7.991813 3.636872 5.618051 41 H 6.570409 4.507546 2.585150 2.259024 3.775758 42 H 8.865248 4.503370 2.589682 5.989544 6.111286 43 H 7.355771 2.554363 4.505760 5.762298 5.433489 44 H 4.185611 2.295046 6.138829 3.358724 2.074193 45 H 3.534283 3.822504 6.767259 2.725058 2.042797 46 H 4.195686 4.643418 5.469967 2.619017 5.176609 47 H 3.435554 4.390281 6.570791 3.937691 5.960500 48 H 4.593149 3.474833 4.882238 3.363346 5.265615 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436825 6.424560 0.000000 9 N 9.142756 11.225017 7.628815 0.000000 10 C 1.317460 1.358414 5.728656 9.908270 0.000000 11 C 2.200894 1.318890 5.661482 11.305748 2.087221 12 C 2.438189 3.602627 3.365153 10.020873 3.475684 13 C 3.302992 4.416519 2.969024 10.004201 4.296509 14 C 4.613322 5.899414 2.476915 10.046563 5.731517 15 C 5.742066 6.935324 3.180463 10.373860 6.785919 16 C 4.721736 6.437758 1.300356 8.885931 5.991401 17 C 6.056051 8.061143 2.302756 7.749726 7.368479 18 C 5.252249 7.373487 1.381612 6.857544 6.554306 19 C 8.217059 10.357912 6.488713 1.157267 9.068166 20 C 5.625558 7.859895 2.467324 5.383988 6.844056 21 C 6.528402 8.775465 3.729644 4.825812 7.701759 22 C 7.243584 9.488729 4.874537 3.504942 8.308076 23 C 7.164748 9.371604 5.086820 2.591442 8.136742 24 C 6.349411 8.516960 4.253992 3.506253 7.325089 25 C 5.527382 7.722241 2.875687 4.827684 6.637782 26 C 4.031331 4.377952 4.429006 11.343448 4.664815 27 C 4.406062 4.487614 5.191670 11.523255 4.790836 28 C 5.488886 5.064298 6.537641 12.839357 5.638496 29 C 6.178768 5.521619 7.207366 13.921167 6.310883 30 C 5.918413 5.428877 6.683420 13.782421 6.215459 31 C 4.911778 4.875592 5.357623 12.558070 5.440482 32 H 2.098082 2.150770 6.349077 9.607415 1.080977 33 H 3.229779 2.145388 6.157787 12.253313 3.146329 34 H 3.235900 5.018492 1.929500 8.155143 4.373625 35 H 5.091606 6.135389 3.316869 10.938082 6.148666 36 H 6.929894 8.955615 3.345055 7.701089 8.226886 37 H 6.897923 9.097714 4.065618 5.629533 8.095488 38 H 8.070989 10.295157 5.830988 3.486234 9.102788 39 H 6.606667 8.662713 4.894177 3.488736 7.462287 40 H 5.122476 7.213297 2.531149 5.640912 6.211186 41 H 4.199301 4.553874 4.943581 10.726025 4.595102 42 H 7.124723 6.246298 8.280079 14.923848 7.134963 43 H 6.711410 6.097393 7.438472 14.688007 6.981604 44 H 3.264289 3.957659 4.076543 10.949389 4.120785 45 H 2.522140 4.181758 2.755661 9.193670 3.747485 46 H 5.637468 6.960712 3.005657 9.656557 6.664928 47 H 6.639165 7.924161 3.473284 10.550629 7.744963 48 H 6.092328 6.951994 4.187272 11.338628 6.995601 11 12 13 14 15 11 C 0.000000 12 C 2.526778 0.000000 13 C 3.387865 1.551793 0.000000 14 C 4.799266 2.544999 1.563319 0.000000 15 C 5.895748 3.918993 2.562195 1.535134 0.000000 16 C 5.460960 2.976554 2.526615 1.506869 2.481708 17 C 7.237136 4.808335 4.825871 3.916767 4.665675 18 C 6.682244 4.390947 4.276523 3.673134 4.351128 19 C 10.351972 8.950654 8.926311 8.920859 9.277132 20 C 7.385810 5.362775 5.287022 4.937535 5.489058 21 C 8.363955 6.396514 6.524298 6.143580 6.775139 22 C 9.235648 7.470956 7.588824 7.340800 7.892272 23 C 9.235528 7.660114 7.623394 7.539369 7.942101 24 C 8.358995 6.822939 6.598909 6.600132 6.884914 25 C 7.391525 5.631229 5.347296 5.240382 5.574290 26 C 3.311987 2.515356 1.525467 2.537236 2.998611 27 C 3.731014 3.582968 2.536060 3.621112 3.663303 28 C 4.390856 4.718156 3.805955 4.763978 4.653405 29 C 4.696737 5.075493 4.348072 5.118548 5.093800 30 C 4.365331 4.385765 3.844213 4.417136 4.636448 31 C 3.675495 3.103685 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222137 6.634953 7.636035 33 H 1.080389 2.862038 3.592682 4.875944 5.919921 34 H 4.384460 2.659782 1.930756 2.487755 3.083537 35 H 4.915125 2.739740 2.164000 1.091829 2.153637 36 H 8.160446 5.769426 5.885347 4.952581 5.662294 37 H 8.605859 6.548315 6.812559 6.305909 7.047816 38 H 10.068514 8.329316 8.548104 8.269988 8.869701 39 H 8.607579 7.279493 6.940934 7.076526 7.227878 40 H 6.849262 5.148940 4.635206 4.618621 4.803398 41 H 4.020773 3.828560 2.732591 3.865135 3.816875 42 H 5.526912 6.122379 5.430866 6.168570 6.056907 43 H 5.009409 5.062145 4.689651 5.088550 5.347405 44 H 2.724531 1.089772 2.184637 2.815759 4.227365 45 H 3.298831 1.089333 2.176866 2.736181 4.181808 46 H 6.072181 4.220914 2.782429 2.168840 1.091215 47 H 6.848085 4.711701 3.512104 2.171720 1.091911 48 H 5.883356 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738001 6.606031 5.700283 0.000000 20 C 3.598215 2.533295 1.473643 4.226722 0.000000 21 C 4.717856 3.027470 2.501069 3.716758 1.398980 22 C 5.973231 4.402506 3.771874 2.452088 2.418959 23 C 6.320294 5.196797 4.266117 1.434176 2.792547 24 C 5.541840 4.933543 3.763097 2.452553 2.418761 25 C 4.160344 3.753863 2.487027 3.717967 1.398167 26 C 3.869713 6.254567 5.763589 10.293907 6.770144 27 C 4.878027 7.244874 6.564943 10.538132 7.382434 28 C 6.127617 8.532004 7.913564 11.874372 8.759851 29 C 6.575957 8.988990 8.555618 12.916945 9.552384 30 C 5.869605 8.217450 7.963346 12.727865 9.094801 31 C 4.530669 6.859856 6.611975 11.483310 7.765745 32 H 6.776079 7.968511 7.066383 8.861455 7.144845 33 H 5.741004 7.650145 7.229976 11.269697 8.082865 34 H 2.448328 4.198256 3.183697 7.098950 3.787531 35 H 2.120210 4.266230 4.331743 9.798997 5.703157 36 H 3.489827 1.079255 2.204843 6.597064 2.932503 37 H 4.820724 2.742303 2.723914 4.581860 2.158091 38 H 6.859413 5.066822 4.644553 2.672308 3.401577 39 H 6.183865 5.870713 4.631889 2.673247 3.401376 40 H 3.783055 4.021825 2.686335 4.590884 2.147740 41 H 4.900823 7.148283 6.294724 9.783814 6.925952 42 H 7.639239 10.054331 9.631247 13.935237 10.622321 43 H 6.509878 8.772607 8.658956 13.615419 9.865342 44 H 3.390310 5.162749 5.012916 9.863284 6.125634 45 H 2.567123 3.953366 3.546071 8.109867 4.479613 46 H 2.769495 4.793379 4.199226 8.596799 5.102543 47 H 2.685399 4.465302 4.391475 9.444760 5.586411 48 H 3.436862 5.699114 5.407448 10.257586 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398118 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034577 9.074328 9.030411 7.929656 6.722222 27 C 8.706879 9.614719 9.372726 8.158697 7.075373 28 C 10.087002 10.996310 10.732068 9.497220 8.436766 29 C 10.841919 11.850195 11.712321 10.532941 9.391977 30 C 10.317975 11.425026 11.449089 10.364608 9.136144 31 C 8.964087 10.093769 10.177032 9.143618 7.884652 32 H 7.911540 8.349524 8.073707 7.316697 6.821416 33 H 9.087879 10.044809 10.102638 9.209474 8.161501 34 H 5.111296 6.001070 5.843995 4.730871 3.544433 35 H 6.797341 8.065860 8.394499 7.543137 6.170690 36 H 2.929087 4.246135 5.260295 5.270793 4.274870 37 H 1.083933 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867489 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867028 3.388492 2.140879 1.082824 41 H 8.269318 9.062913 8.689292 7.422407 6.439975 42 H 11.918731 12.916322 12.750166 11.550413 10.430828 43 H 11.041090 12.200236 12.307990 11.270288 10.009352 44 H 7.080196 8.232715 8.543743 7.774670 6.545649 45 H 5.410983 6.505201 6.800905 6.088356 4.905883 46 H 6.455742 7.444876 7.324836 6.171296 4.940019 47 H 6.781059 7.939131 8.094332 7.132238 5.818740 48 H 7.837385 8.942166 8.944683 7.837428 6.554439 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635022 5.624334 6.446062 7.207877 7.217184 33 H 3.157104 3.669646 4.074414 4.071712 3.605407 34 H 3.200747 3.616814 4.999345 5.880457 5.636595 35 H 2.761571 4.036356 4.988123 5.044749 4.092804 36 H 7.308927 8.320410 9.602251 10.029059 9.213587 37 H 8.333450 9.146090 10.511813 11.152694 10.504640 38 H 10.049730 10.635789 12.019080 12.842891 12.371259 39 H 8.154183 8.199455 9.485719 10.614142 10.587083 40 H 5.908163 6.144819 7.484307 8.489330 8.325935 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736716 3.983693 4.915464 4.970123 4.035672 45 H 3.460783 4.488899 5.708139 6.128150 5.421870 46 H 3.319673 3.649502 4.729404 5.435585 5.219408 47 H 4.008633 4.724920 5.635386 5.959187 5.407620 48 H 2.672432 3.194770 3.928544 4.238834 3.853482 31 32 33 34 35 31 C 0.000000 32 H 6.478664 0.000000 33 H 3.110999 4.160716 0.000000 34 H 4.435243 5.004067 4.964399 0.000000 35 H 2.826505 7.126602 4.787641 3.488936 0.000000 36 H 7.858760 8.777796 8.578466 5.238581 5.210599 37 H 9.129051 8.372379 9.263708 5.639199 6.806670 38 H 11.024676 9.101755 10.880958 7.023315 8.932356 39 H 9.441652 7.364269 9.483679 5.015728 8.082021 40 H 7.132821 6.462079 7.580759 2.761247 5.632143 41 H 3.363317 5.285674 4.227978 3.181215 4.520392 42 H 3.383823 7.988020 4.836103 6.933092 6.051106 43 H 2.132349 8.003835 4.109340 6.554703 4.561180 44 H 2.796544 5.157870 2.684957 3.642922 2.565394 45 H 4.097460 4.597665 3.787445 2.557362 3.027409 46 H 4.243298 7.408119 6.250015 2.659215 3.059987 47 H 4.430734 8.591760 6.841191 3.889443 2.515438 48 H 3.071874 7.889235 5.747720 3.759624 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.708846 2.456553 0.000000 39 H 6.282339 4.951178 4.297158 0.000000 40 H 4.743902 4.291756 4.950673 2.470787 0.000000 41 H 8.224233 8.819830 10.106310 7.360496 5.463488 42 H 11.090375 12.234986 13.914178 11.590713 9.507981 43 H 9.719726 11.143828 13.114542 11.545708 9.241650 44 H 6.058426 7.090600 9.037093 8.289273 6.108543 45 H 4.861850 5.513358 7.321422 6.658455 4.598370 46 H 5.801147 6.886459 8.469171 6.398239 4.060739 47 H 5.352460 6.962364 8.867708 7.551645 5.161167 48 H 6.692343 8.111159 9.929684 8.105059 5.719118 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474223 5.969102 4.509648 0.000000 45 H 4.571750 7.185846 6.067295 1.770541 0.000000 46 H 3.490894 6.389665 6.052987 4.763502 4.409061 47 H 4.893826 6.872704 5.986170 4.913122 4.827651 48 H 3.557324 5.134222 4.548551 4.419582 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772171 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724435 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752810511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000003 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3151 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2848 2393. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000180 0.000000334 0.000000049 2 9 0.000000336 0.000000817 0.000000451 3 9 -0.000000065 0.000000570 0.000000083 4 8 -0.000000024 0.000000077 -0.000000066 5 7 0.000000661 -0.000000106 0.000000627 6 7 0.000000179 -0.000000456 -0.000000012 7 7 0.000000719 -0.000000123 0.000000585 8 7 -0.000000172 0.000000026 -0.000000213 9 7 -0.000000519 -0.000001615 -0.000000847 10 6 0.000000510 -0.000000479 0.000000474 11 6 0.000000439 -0.000000168 0.000000685 12 6 0.000000498 0.000000363 0.000000351 13 6 -0.000000010 0.000000116 0.000000161 14 6 -0.000000084 0.000000533 -0.000000023 15 6 -0.000000336 0.000000604 -0.000000177 16 6 0.000000091 0.000000149 0.000000113 17 6 -0.000000173 -0.000000007 -0.000000106 18 6 -0.000000120 -0.000000159 -0.000000348 19 6 -0.000000359 -0.000001471 -0.000000645 20 6 -0.000000263 -0.000000506 -0.000000270 21 6 -0.000000301 -0.000000686 -0.000000376 22 6 -0.000000451 -0.000000938 -0.000000452 23 6 -0.000000201 -0.000001166 -0.000000615 24 6 -0.000000338 -0.000000887 -0.000000625 25 6 -0.000000355 -0.000000545 -0.000000522 26 6 0.000000103 0.000000521 0.000000149 27 6 0.000000008 0.000000413 0.000000122 28 6 0.000000144 0.000000590 0.000000129 29 6 0.000000116 0.000000913 0.000000326 30 6 0.000000179 0.000000980 0.000000502 31 6 0.000000136 0.000000810 0.000000325 32 1 0.000000655 -0.000000735 0.000000443 33 1 0.000000588 0.000000294 0.000000647 34 1 -0.000000125 -0.000000089 -0.000000088 35 1 0.000000044 0.000000648 0.000000158 36 1 -0.000000157 -0.000000054 -0.000000154 37 1 -0.000000093 -0.000000681 -0.000000259 38 1 -0.000000267 -0.000001175 -0.000000407 39 1 -0.000000454 -0.000000950 -0.000000689 40 1 -0.000000348 -0.000000436 -0.000000440 41 1 -0.000000086 0.000000224 -0.000000034 42 1 0.000000182 0.000001054 0.000000355 43 1 0.000000344 0.000001163 0.000000571 44 1 0.000000366 0.000000296 0.000000469 45 1 0.000000253 -0.000000043 0.000000266 46 1 -0.000000385 0.000000437 -0.000000297 47 1 -0.000000393 0.000000744 -0.000000244 48 1 -0.000000293 0.000000799 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001615 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000088 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 2.64D-11 DEPred=-9.55D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.13461710D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11178 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26133 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85609 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 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-0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-8.537175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977008 7.926770 6.671598 2 9 0 -1.995465 10.816296 2.821822 3 9 0 2.361785 9.384838 -0.060048 4 8 0 1.085299 8.420432 4.463551 5 7 0 1.126584 11.194110 5.091341 6 7 0 2.136257 10.915680 5.946893 7 7 0 2.712296 12.610449 4.572615 8 7 0 -0.491014 7.381818 6.489710 9 7 0 3.766933 4.254416 11.993174 10 6 0 3.059192 11.788203 5.596756 11 6 0 1.491612 12.203753 4.282791 12 6 0 -0.102510 10.427931 5.113350 13 6 0 -0.055453 9.191597 4.176692 14 6 0 -1.349965 8.337166 4.372014 15 6 0 -1.364801 7.114926 3.443279 16 6 0 -1.476351 7.878739 5.801884 17 6 0 -2.193030 7.230523 8.033386 18 6 0 -0.873614 7.014395 7.765434 19 6 0 2.984403 4.723158 11.280997 20 6 0 0.121736 6.432063 8.682927 21 6 0 -0.114318 6.373258 10.060594 22 6 0 0.817872 5.811681 10.914941 23 6 0 2.013767 5.303427 10.398947 24 6 0 2.264820 5.364321 9.025753 25 6 0 1.323507 5.925068 8.179365 26 6 0 0.066500 9.650687 2.727067 27 6 0 1.175794 9.299305 1.962188 28 6 0 1.278325 9.739983 0.654533 29 6 0 0.313164 10.529158 0.055918 30 6 0 -0.798741 10.887126 0.807616 31 6 0 -0.898468 10.445637 2.113516 32 1 0 4.014117 11.838660 6.100822 33 1 0 0.844437 12.606699 3.517259 34 1 0 0.922082 7.982234 5.321103 35 1 0 -2.207821 8.970843 4.138289 36 1 0 -2.743222 7.005216 8.934117 37 1 0 -1.027546 6.784337 10.475248 38 1 0 0.628409 5.772095 11.981177 39 1 0 3.192608 4.970549 8.627376 40 1 0 1.512945 5.967262 7.114077 41 1 0 1.952790 8.684019 2.394453 42 1 0 0.432516 10.852802 -0.970792 43 1 0 -1.588968 11.502881 0.395274 44 1 0 -0.928847 11.082233 4.836476 45 1 0 -0.243737 10.104460 6.143917 46 1 0 -0.480490 6.499498 3.616465 47 1 0 -2.253832 6.508279 3.627322 48 1 0 -1.373910 7.424027 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912593 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649894 4.233975 4.798171 0.000000 5 N 5.478339 3.878229 5.597857 2.844137 0.000000 6 N 5.966930 5.181417 6.203039 3.087244 1.352380 7 N 7.662295 5.333600 5.655881 4.496138 2.188510 8 N 2.551514 5.245228 7.419561 2.769260 4.370998 9 N 9.342703 12.664012 13.174818 9.013439 10.137361 10 C 7.245803 5.847600 6.185626 4.064762 2.084073 11 C 6.630803 4.027304 5.250118 3.809367 1.344015 12 C 4.116635 2.997534 5.824503 2.421400 1.448513 13 C 4.044728 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994303 5.875192 2.438406 3.848748 15 C 3.698695 3.805796 5.595823 2.957750 5.055971 16 C 1.735132 4.216574 7.166720 2.940513 4.274556 17 C 1.718676 6.329076 9.533682 4.990696 5.948570 18 C 2.540310 6.336585 8.793462 4.088608 5.349914 19 C 8.188292 11.553487 12.277549 7.984611 9.145302 20 C 3.985199 7.619488 9.496121 4.762898 6.048660 21 C 4.700392 8.699375 10.845649 6.079218 7.033770 22 C 6.072946 9.922682 11.644806 6.964017 7.936004 23 C 6.758913 10.192080 11.232525 6.768065 7.978591 24 C 6.291657 9.293160 9.936083 5.616473 7.124718 25 C 4.977409 7.977654 8.996442 4.482283 6.110439 26 C 5.272017 2.370511 3.620362 2.359419 3.015912 27 C 6.427143 3.618994 2.345918 2.652814 3.658457 28 C 7.589511 4.071031 1.345600 4.035726 4.671486 29 C 7.833574 3.614200 2.349418 4.946731 5.143861 30 C 6.920610 2.343969 3.605362 4.795836 4.706530 31 C 5.607239 1.357382 4.059424 3.682316 3.678110 32 H 8.031470 6.921861 6.834308 4.789877 3.126075 33 H 6.815793 3.428443 5.047758 4.298641 2.133718 34 H 4.126720 4.773929 5.744287 0.976756 3.226571 35 H 2.845943 2.276813 6.219222 3.354606 4.119403 36 H 2.454162 7.241797 10.612196 6.053624 6.876711 37 H 4.424173 8.704510 11.368493 6.578861 7.285109 38 H 6.770028 10.780652 12.690453 7.983554 8.781586 39 H 7.115369 9.736186 9.779956 5.803437 7.450147 40 H 4.918855 7.365156 7.991772 3.636786 5.617889 41 H 6.570412 4.507546 2.585150 2.259023 3.775762 42 H 8.865249 4.503370 2.589682 5.989543 6.111275 43 H 7.355778 2.554363 4.505760 5.762298 5.433472 44 H 4.185640 2.295045 6.138840 3.358725 2.074191 45 H 3.534340 3.822509 6.767258 2.725053 2.042800 46 H 4.195658 4.643420 5.469960 2.619015 5.176614 47 H 3.435508 4.390285 6.570785 3.937690 5.960502 48 H 4.593123 3.474836 4.882232 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436821 6.424564 0.000000 9 N 9.142704 11.224982 7.628818 0.000000 10 C 1.317460 1.358414 5.728661 9.908229 0.000000 11 C 2.200894 1.318890 5.661479 11.305708 2.087221 12 C 2.438190 3.602626 3.365131 10.020821 3.475684 13 C 3.302979 4.416531 2.969017 10.004188 4.296506 14 C 4.613320 5.899420 2.476918 10.046570 5.731519 15 C 5.742056 6.935336 3.180484 10.373905 6.785918 16 C 4.721755 6.437775 1.300355 8.885933 5.991421 17 C 6.056117 8.061189 2.302756 7.749728 7.368544 18 C 5.252279 7.373511 1.381613 6.857546 6.554340 19 C 8.217015 10.357885 6.488716 1.157267 9.068134 20 C 5.625565 7.859905 2.467326 5.383989 6.844072 21 C 6.528492 8.775546 3.729652 4.825812 7.701860 22 C 7.243648 9.488792 4.874544 3.504942 8.308153 23 C 7.164717 9.371587 5.086823 2.591442 8.136724 24 C 6.349290 8.516868 4.253989 3.506254 7.324978 25 C 5.527268 7.722156 2.875681 4.827685 6.637682 26 C 4.031300 4.377954 4.429004 11.343443 4.664793 27 C 4.406022 4.487632 5.191672 11.523263 4.790812 28 C 5.488842 5.064308 6.537644 12.839368 5.638462 29 C 6.178726 5.521609 7.207367 13.921171 6.310844 30 C 5.918378 5.428853 6.683418 13.782414 6.215420 31 C 4.911749 4.875572 5.357619 12.558058 5.440452 32 H 2.098082 2.150770 6.349085 9.607375 1.080977 33 H 3.229779 2.145388 6.157782 12.253275 3.146329 34 H 3.235883 5.018513 1.929503 8.155141 4.373628 35 H 5.091605 6.135383 3.316867 10.938079 6.148663 36 H 6.929974 8.955669 3.345055 7.701093 8.226964 37 H 6.898089 9.097860 4.065632 5.629531 8.095664 38 H 8.071099 10.295263 5.830996 3.486234 9.102916 39 H 6.606469 8.662554 4.894170 3.488738 7.462094 40 H 5.122272 7.213141 2.531137 5.640912 6.210998 41 H 4.199262 4.553910 4.943585 10.726040 4.595087 42 H 7.124679 6.246286 8.280080 14.923855 7.134920 43 H 6.711378 6.097357 7.438469 14.687995 6.981563 44 H 3.264295 3.957649 4.076512 10.949326 4.120785 45 H 2.522155 4.181758 2.755630 9.193601 3.747494 46 H 5.637457 6.960735 3.005684 9.656617 6.664931 47 H 6.639162 7.924171 3.473307 10.550686 7.744965 48 H 6.092310 6.952002 4.187290 11.338674 6.995591 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387883 1.551794 0.000000 14 C 4.799272 2.544999 1.563318 0.000000 15 C 5.895763 3.918993 2.562195 1.535135 0.000000 16 C 5.460969 2.976558 2.526617 1.506870 2.481708 17 C 7.237165 4.808357 4.825882 3.916766 4.665663 18 C 6.682255 4.390943 4.276525 3.673137 4.351137 19 C 10.351937 8.950606 8.926300 8.920866 9.277174 20 C 7.385807 5.362753 5.287019 4.937539 5.489080 21 C 8.364011 6.396541 6.524324 6.143590 6.775148 22 C 9.235687 7.470965 7.588842 7.340809 7.892290 23 C 9.235502 7.660072 7.623385 7.539376 7.942139 24 C 8.358909 6.822851 6.598871 6.600134 6.884967 25 C 7.391443 5.631141 5.347255 5.240381 5.574341 26 C 3.312003 2.515356 1.525467 2.537236 2.998610 27 C 3.731053 3.582970 2.536060 3.621110 3.663300 28 C 4.390889 4.718159 3.805955 4.763976 4.653401 29 C 4.696750 5.075495 4.348072 5.118546 5.093796 30 C 4.365325 4.385766 3.844213 4.417135 4.636447 31 C 3.675487 3.103686 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222129 6.634954 7.636030 33 H 1.080389 2.862035 3.592712 4.875953 5.919947 34 H 4.384482 2.659771 1.930754 2.487759 3.083549 35 H 4.915118 2.739740 2.163999 1.091829 2.153637 36 H 8.160480 5.769454 5.885359 4.952579 5.662278 37 H 8.605971 6.548390 6.812611 6.305925 7.047809 38 H 10.068588 8.329351 8.548137 8.270001 8.869711 39 H 8.607440 7.279368 6.940874 7.076523 7.227945 40 H 6.849120 5.148803 4.635131 4.618615 4.803468 41 H 4.020825 3.828562 2.732591 3.865133 3.816870 42 H 5.526924 6.122381 5.430866 6.168569 6.056904 43 H 5.009390 5.062145 4.689651 5.088550 5.347405 44 H 2.724517 1.089772 2.184636 2.815751 4.227360 45 H 3.298826 1.089333 2.176866 2.736185 4.181811 46 H 6.072207 4.220914 2.782428 2.168840 1.091215 47 H 6.848095 4.711702 3.512103 2.171720 1.091911 48 H 5.883371 4.244958 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434175 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160343 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254574 5.763593 10.293903 6.770145 27 C 4.878027 7.244880 6.564949 10.538140 7.382441 28 C 6.127617 8.532008 7.913570 11.874383 8.759859 29 C 6.575958 8.988993 8.555621 12.916949 9.552388 30 C 5.869605 8.217454 7.963347 12.727859 9.094800 31 C 4.530670 6.859862 6.611976 11.483300 7.765742 32 H 6.776103 7.968589 7.066427 8.861427 7.144871 33 H 5.741008 7.650155 7.229977 11.269663 8.082855 34 H 2.448335 4.198270 3.183707 7.098949 3.787538 35 H 2.120209 4.266229 4.331741 9.798995 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820733 2.742285 2.723915 4.581858 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783052 4.021841 2.686339 4.590883 2.147741 41 H 4.900824 7.148289 6.294732 9.783829 6.925963 42 H 7.639238 10.054333 9.631251 13.935243 10.622325 43 H 6.509879 8.772610 8.658955 13.615408 9.865338 44 H 3.390301 5.162757 5.012898 9.863225 6.125600 45 H 2.567130 3.953398 3.546064 8.109803 4.479581 46 H 2.769495 4.793368 4.199239 8.596855 5.102574 47 H 2.685397 4.465280 4.391483 9.444813 5.586436 48 H 3.436862 5.699102 5.407456 10.257629 6.537326 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034604 9.074349 9.030408 7.929628 6.722192 27 C 8.706912 9.614750 9.372734 8.158678 7.075351 28 C 10.087034 10.996342 10.732078 9.497205 8.436748 29 C 10.841946 11.850219 11.712326 10.532922 9.391956 30 C 10.317996 11.425043 11.449084 10.364582 9.136118 31 C 8.964107 10.093783 10.177023 9.143587 7.884621 32 H 7.911662 8.349622 8.073695 7.316579 6.821311 33 H 9.087917 10.044833 10.102611 9.209399 8.161430 34 H 5.111331 6.001098 5.843995 4.730839 3.544395 35 H 6.797345 8.065862 8.394497 7.543130 6.170682 36 H 2.929070 4.246125 5.260300 5.270807 4.274886 37 H 1.083932 2.131890 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269357 9.062951 8.689306 7.422391 6.439955 42 H 11.918759 12.916348 12.750172 11.550397 10.430810 43 H 11.041107 12.200247 12.307982 11.270261 10.009325 44 H 7.080205 8.232707 8.543691 7.774577 6.545559 45 H 5.411006 6.505201 6.800848 6.088247 4.905774 46 H 6.455758 7.444903 7.324887 6.171365 4.940084 47 H 6.781056 7.939143 8.094378 7.132314 5.818812 48 H 7.837396 8.942186 8.944721 7.837478 6.554485 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634992 5.624295 6.446012 7.207823 7.217136 33 H 3.157150 3.669727 4.074496 4.071769 3.605430 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761570 4.036354 4.988120 5.044747 4.092803 36 H 7.308935 8.320416 9.602255 10.029062 9.213591 37 H 8.333499 9.146144 10.511865 11.152741 10.504682 38 H 10.049765 10.635834 12.019125 12.842929 12.371288 39 H 8.154133 8.199414 9.485683 10.614105 10.587039 40 H 5.908103 6.144765 7.484261 8.489286 8.325888 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375856 2.163656 1.083346 44 H 2.736722 3.983701 4.915475 4.970133 4.035680 45 H 3.460783 4.488897 5.708138 6.128151 5.421873 46 H 3.319672 3.649498 4.729399 5.435582 5.219406 47 H 4.008632 4.724917 5.635381 5.959184 5.407619 48 H 2.672432 3.194766 3.928539 4.238830 3.853481 31 32 33 34 35 31 C 0.000000 32 H 6.478628 0.000000 33 H 3.111013 4.160716 0.000000 34 H 4.435242 5.004065 4.964430 0.000000 35 H 2.826504 7.126600 4.787630 3.488938 0.000000 36 H 7.858767 8.777891 8.578477 5.238596 5.210596 37 H 9.129093 8.372583 9.263791 5.639256 6.806681 38 H 11.024703 9.101911 10.881010 7.023357 8.932361 39 H 9.441603 7.364054 9.483564 5.015672 8.082010 40 H 7.132767 6.461878 7.580642 2.761156 5.632132 41 H 3.363317 5.285641 4.228068 3.181217 4.520389 42 H 3.383823 7.987961 4.836159 6.933093 6.051104 43 H 2.132349 8.003787 4.109339 6.554703 4.561179 44 H 2.796550 5.157872 2.684933 3.642910 2.565386 45 H 4.097463 4.597676 3.787433 2.557343 3.027417 46 H 4.243298 7.408116 6.250054 2.659230 3.059987 47 H 4.430735 8.591761 6.841207 3.889455 2.515438 48 H 3.071874 7.889219 5.747751 3.759636 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316768 0.000000 38 H 4.708827 2.456551 0.000000 39 H 6.282359 4.951177 4.297159 0.000000 40 H 4.743927 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819889 10.106362 7.360457 5.463431 42 H 11.090377 12.235032 13.914217 11.590679 9.507940 43 H 9.719729 11.143865 13.114565 11.545663 9.241605 44 H 6.058439 7.090655 9.037109 8.289148 6.108415 45 H 4.861888 5.513439 7.321450 6.658309 4.598212 46 H 5.801132 6.886458 8.469190 6.398325 4.060831 47 H 5.352431 6.962332 8.867703 7.551745 5.161275 48 H 6.692327 8.111157 9.929697 8.105122 5.719180 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969113 4.509655 0.000000 45 H 4.571746 7.185848 6.067299 1.770541 0.000000 46 H 3.490888 6.389661 6.052986 4.763498 4.409061 47 H 4.893821 6.872700 5.986171 4.913115 4.827655 48 H 3.557320 5.134218 4.548551 4.419580 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751202648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000009 -0.000028 0.000034 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2438 2225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2834 2410. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 0.000000357 -0.000000021 2 9 0.000000334 0.000000819 0.000000418 3 9 -0.000000057 0.000000588 0.000000060 4 8 -0.000000074 -0.000000026 -0.000000026 5 7 0.000000468 0.000000042 0.000000277 6 7 0.000000392 -0.000000285 0.000000436 7 7 0.000000643 -0.000000235 0.000000490 8 7 -0.000000152 -0.000000051 -0.000000003 9 7 -0.000000582 -0.000001604 -0.000000917 10 6 0.000000554 -0.000000638 0.000000531 11 6 0.000000560 -0.000000005 0.000000657 12 6 0.000000233 -0.000000079 0.000000359 13 6 0.000000110 0.000000546 0.000000042 14 6 -0.000000084 0.000000299 0.000000079 15 6 -0.000000216 0.000000689 -0.000000141 16 6 -0.000000181 0.000000298 -0.000000096 17 6 -0.000000200 -0.000000025 -0.000000102 18 6 -0.000000105 -0.000000129 -0.000000386 19 6 -0.000000207 -0.000001532 -0.000000520 20 6 -0.000000214 -0.000000543 -0.000000221 21 6 -0.000000174 -0.000000651 -0.000000426 22 6 -0.000000198 -0.000001020 -0.000000495 23 6 -0.000000570 -0.000001001 -0.000000638 24 6 -0.000000439 -0.000000875 -0.000000665 25 6 -0.000000368 -0.000000662 -0.000000442 26 6 0.000000096 0.000000454 0.000000235 27 6 0.000000035 0.000000442 0.000000055 28 6 -0.000000011 0.000000619 0.000000267 29 6 0.000000166 0.000000922 0.000000303 30 6 0.000000293 0.000000944 0.000000373 31 6 0.000000125 0.000000766 0.000000490 32 1 0.000000562 -0.000000685 0.000000392 33 1 0.000000629 0.000000234 0.000000651 34 1 -0.000000086 -0.000000074 -0.000000098 35 1 -0.000000005 0.000000662 0.000000136 36 1 -0.000000093 -0.000000105 -0.000000137 37 1 -0.000000141 -0.000000584 -0.000000242 38 1 -0.000000214 -0.000001144 -0.000000469 39 1 -0.000000473 -0.000001018 -0.000000671 40 1 -0.000000386 -0.000000454 -0.000000486 41 1 -0.000000080 0.000000251 -0.000000038 42 1 0.000000151 0.000001051 0.000000401 43 1 0.000000315 0.000001169 0.000000542 44 1 0.000000423 0.000000342 0.000000441 45 1 0.000000337 -0.000000012 0.000000296 46 1 -0.000000434 0.000000439 -0.000000326 47 1 -0.000000435 0.000000711 -0.000000243 48 1 -0.000000284 0.000000789 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000033 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= -6.64D-11 DEPred=-8.54D-11 R= 7.78D-01 Trust test= 7.78D-01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.48247150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979433D-03 Quartic linear search produced a step of -0.16620. Iteration 1 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 0.00000 -0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 -0.00000 0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 -0.00000 0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 -0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 0.00000 -0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 -0.00000 0.00000 0.00000 1.91372 A26 1.92774 -0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 0.00000 -0.00000 -0.00000 -0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 -0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 -0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 0.00000 0.00000 -0.00000 0.00000 2.14093 A41 2.15871 -0.00000 -0.00000 0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 -0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 -0.00000 -0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 -0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 -0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 -0.00000 -0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 -0.00000 -0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 -0.00000 -0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 -0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 -0.00000 -0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A70 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 -0.00000 -0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 -0.00000 -0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 -0.00000 -0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 -0.00000 0.00000 0.00000 2.08123 A81 2.07825 0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 -0.00000 -0.00000 0.00000 -0.00000 2.05345 A83 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14235 D1 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D2 3.11359 -0.00000 0.00000 -0.00000 -0.00000 3.11359 D3 0.00692 0.00000 -0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25993 0.00000 0.00000 -0.00000 0.00000 1.25994 D6 -0.84858 -0.00000 0.00000 -0.00000 0.00000 -0.84858 D7 -2.94678 -0.00000 0.00000 -0.00000 0.00000 -2.94677 D8 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 -0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 0.00000 -0.00000 0.00000 0.00000 -0.00203 D11 -3.13520 -0.00000 -0.00000 -0.00000 -0.00000 -3.13520 D12 -3.11484 0.00000 0.00000 0.00000 0.00000 -3.11484 D13 0.03518 -0.00000 0.00000 0.00000 0.00000 0.03518 D14 -1.56591 -0.00000 -0.00001 -0.00001 -0.00001 -1.56592 D15 2.57479 -0.00000 -0.00001 -0.00001 -0.00001 2.57478 D16 0.53459 -0.00000 -0.00001 -0.00001 -0.00001 0.53458 D17 1.54401 -0.00000 -0.00001 -0.00001 -0.00001 1.54400 D18 -0.59847 -0.00000 -0.00001 -0.00001 -0.00001 -0.59849 D19 -2.63867 -0.00000 -0.00001 -0.00001 -0.00001 -2.63869 D20 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D21 3.13438 0.00000 -0.00000 0.00000 0.00000 3.13438 D22 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00179 -0.00000 -0.00000 -0.00000 -0.00000 0.00179 D25 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D26 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D27 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3.11304 D81 -3.13206 0.00000 0.00000 -0.00000 0.00000 -3.13206 D82 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D83 0.00750 0.00000 0.00000 -0.00000 0.00000 0.00750 D84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D85 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D86 3.13908 0.00000 -0.00000 0.00000 0.00000 3.13908 D87 -3.11735 0.00000 0.00000 0.00000 0.00000 -3.11735 D88 0.01518 0.00000 0.00000 0.00000 0.00000 0.01518 D89 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D90 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D91 0.00653 -0.00000 0.00000 -0.00000 0.00000 0.00653 D92 -3.13175 -0.00000 0.00000 -0.00000 0.00000 -3.13175 D93 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D94 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D95 -0.00392 -0.00000 -0.00000 -0.00000 -0.00000 -0.00392 D96 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D97 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D98 -3.13435 0.00000 -0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 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0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.337612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977008 7.926771 6.671599 2 9 0 -1.995469 10.816293 2.821817 3 9 0 2.361788 9.384841 -0.060045 4 8 0 1.085299 8.420439 4.463554 5 7 0 1.126579 11.194114 5.091344 6 7 0 2.136243 10.915691 5.946909 7 7 0 2.712300 12.610442 4.572616 8 7 0 -0.491013 7.381820 6.489710 9 7 0 3.766933 4.254409 11.993168 10 6 0 3.059183 11.788208 5.596770 11 6 0 1.491617 12.203746 4.282786 12 6 0 -0.102516 10.427935 5.113349 13 6 0 -0.055455 9.191600 4.176692 14 6 0 -1.349965 8.337166 4.372014 15 6 0 -1.364796 7.114926 3.443280 16 6 0 -1.476351 7.878740 5.801884 17 6 0 -2.193029 7.230523 8.033386 18 6 0 -0.873613 7.014396 7.765434 19 6 0 2.984404 4.723153 11.280992 20 6 0 0.121738 6.432063 8.682926 21 6 0 -0.114310 6.373271 10.060594 22 6 0 0.817881 5.811692 10.914940 23 6 0 2.013768 5.303423 10.398943 24 6 0 2.264813 5.364305 9.025747 25 6 0 1.323501 5.925054 8.179361 26 6 0 0.066499 9.650689 2.727067 27 6 0 1.175795 9.299309 1.962190 28 6 0 1.278326 9.739984 0.654535 29 6 0 0.313164 10.529157 0.055917 30 6 0 -0.798742 10.887124 0.807613 31 6 0 -0.898471 10.445636 2.113514 32 1 0 4.014104 11.838668 6.100845 33 1 0 0.844451 12.606685 3.517242 34 1 0 0.922081 7.982239 5.321105 35 1 0 -2.207822 8.970841 4.138288 36 1 0 -2.743219 7.005215 8.934118 37 1 0 -1.027531 6.784362 10.475250 38 1 0 0.628423 5.772116 11.981178 39 1 0 3.192596 4.970522 8.627368 40 1 0 1.512932 5.967238 7.114071 41 1 0 1.952792 8.684024 2.394457 42 1 0 0.432516 10.852800 -0.970793 43 1 0 -1.588971 11.502876 0.395269 44 1 0 -0.928851 11.082237 4.836472 45 1 0 -0.243745 10.104466 6.143916 46 1 0 -0.480484 6.499499 3.616468 47 1 0 -2.253826 6.508276 3.627322 48 1 0 -1.373904 7.424025 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912593 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478336 3.878233 5.597858 2.844133 0.000000 6 N 5.966921 5.181421 6.203053 3.087249 1.352380 7 N 7.662293 5.333607 5.655874 4.496126 2.188510 8 N 2.551514 5.245229 7.419559 2.769259 4.370998 9 N 9.342702 12.664015 13.174814 9.013438 10.137364 10 C 7.245795 5.847606 6.185636 4.064759 2.084073 11 C 6.630803 4.027310 5.250105 3.809355 1.344015 12 C 4.116633 2.997534 5.824503 2.421399 1.448513 13 C 4.044728 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994304 5.875192 2.438406 3.848747 15 C 3.698697 3.805796 5.595822 2.957750 5.055971 16 C 1.735131 4.216574 7.166719 2.940512 4.274554 17 C 1.718676 6.329077 9.533681 4.990694 5.948568 18 C 2.540310 6.336586 8.793460 4.088606 5.349913 19 C 8.188291 11.553490 12.277546 7.984610 9.145305 20 C 3.985199 7.619490 9.496118 4.762897 6.048660 21 C 4.700393 8.699373 10.845642 6.079212 7.033760 22 C 6.072947 9.922681 11.644799 6.964012 7.935996 23 C 6.758912 10.192083 11.232521 6.768064 7.978593 24 C 6.291656 9.293166 9.936083 5.616478 7.124730 25 C 4.977408 7.977660 8.996443 4.482288 6.110452 26 C 5.272017 2.370511 3.620362 2.359419 3.015914 27 C 6.427142 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671488 29 C 7.833575 3.614200 2.349418 4.946731 5.143864 30 C 6.920611 2.343969 3.605362 4.795836 4.706533 31 C 5.607240 1.357382 4.059424 3.682316 3.678113 32 H 8.031460 6.921868 6.834324 4.789876 3.126075 33 H 6.815798 3.428450 5.047729 4.298624 2.133718 34 H 4.126718 4.773929 5.744286 0.976756 3.226569 35 H 2.845944 2.276813 6.219222 3.354606 4.119404 36 H 2.454163 7.241799 10.612195 6.053623 6.876709 37 H 4.424175 8.704505 11.368483 6.578851 7.285091 38 H 6.770029 10.780650 12.690444 7.983546 8.781573 39 H 7.115367 9.736194 9.779960 5.803446 7.450167 40 H 4.918852 7.365165 7.991777 3.636799 5.617911 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865249 4.503370 2.589682 5.989543 6.111278 43 H 7.355779 2.554364 4.505760 5.762298 5.433476 44 H 4.185642 2.295046 6.138839 3.358725 2.074192 45 H 3.534336 3.822509 6.767258 2.725054 2.042799 46 H 4.195659 4.643421 5.469959 2.619015 5.176613 47 H 3.435511 4.390284 6.570783 3.937690 5.960501 48 H 4.593125 3.474836 4.882230 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436818 6.424559 0.000000 9 N 9.142706 11.224978 7.628818 0.000000 10 C 1.317460 1.358414 5.728655 9.908226 0.000000 11 C 2.200894 1.318890 5.661476 11.305708 2.087221 12 C 2.438190 3.602626 3.365133 10.020827 3.475684 13 C 3.302983 4.416526 2.969018 10.004189 4.296506 14 C 4.613321 5.899417 2.476918 10.046569 5.731518 15 C 5.742059 6.935330 3.180482 10.373899 6.785917 16 C 4.721751 6.437771 1.300355 8.885933 5.991417 17 C 6.056107 8.061185 2.302756 7.749728 7.368535 18 C 5.252272 7.373506 1.381613 6.857546 6.554332 19 C 8.217016 10.357880 6.488715 1.157267 9.068130 20 C 5.625561 7.859899 2.467325 5.383989 6.844065 21 C 6.528474 8.775530 3.729650 4.825812 7.701839 22 C 7.243633 9.488778 4.874543 3.504942 8.308135 23 C 7.164716 9.371582 5.086823 2.591442 8.136718 24 C 6.349304 8.516873 4.253990 3.506254 7.324987 25 C 5.527282 7.722162 2.875682 4.827685 6.637691 26 C 4.031309 4.377951 4.429004 11.343443 4.664798 27 C 4.406034 4.487625 5.191671 11.523261 4.790819 28 C 5.488855 5.064303 6.537643 12.839366 5.638472 29 C 6.178739 5.521609 7.207366 13.921169 6.310854 30 C 5.918388 5.428858 6.683418 13.782414 6.215430 31 C 4.911757 4.875575 5.357619 12.558059 5.440459 32 H 2.098082 2.150770 6.349079 9.607370 1.080977 33 H 3.229779 2.145388 6.157780 12.253275 3.146329 34 H 3.235886 5.018504 1.929502 8.155141 4.373624 35 H 5.091606 6.135384 3.316867 10.938080 6.148664 36 H 6.929963 8.955666 3.345055 7.701092 8.226955 37 H 6.898059 9.097837 4.065629 5.629532 8.095633 38 H 8.071077 10.295243 5.830995 3.486234 9.102890 39 H 6.606495 8.662567 4.894172 3.488738 7.462115 40 H 5.122301 7.213157 2.531139 5.640913 6.211021 41 H 4.199275 4.553898 4.943584 10.726037 4.595092 42 H 7.124692 6.246287 8.280079 14.923853 7.134932 43 H 6.711386 6.097365 7.438469 14.687997 6.981573 44 H 3.264293 3.957653 4.076516 10.949335 4.120785 45 H 2.522149 4.181758 2.755634 9.193610 3.747491 46 H 5.637461 6.960726 3.005681 9.656609 6.664929 47 H 6.639163 7.924166 3.473305 10.550679 7.744964 48 H 6.092315 6.951997 4.187288 11.338668 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895757 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976558 2.526617 1.506870 2.481707 17 C 7.237165 4.808358 4.825881 3.916767 4.665663 18 C 6.682253 4.390945 4.276525 3.673136 4.351136 19 C 10.351937 8.950612 8.926301 8.920865 9.277168 20 C 7.385806 5.362757 5.287020 4.937538 5.489077 21 C 8.364001 6.396537 6.524320 6.143588 6.775147 22 C 9.235678 7.470963 7.588839 7.340808 7.892287 23 C 9.235501 7.660078 7.623386 7.539375 7.942133 24 C 8.358916 6.822863 6.598876 6.600133 6.884960 25 C 7.391450 5.631154 5.347261 5.240381 5.574334 26 C 3.311997 2.515356 1.525467 2.537235 2.998610 27 C 3.731041 3.582970 2.536060 3.621109 3.663299 28 C 4.390879 4.718159 3.805955 4.763976 4.653399 29 C 4.696745 5.075495 4.348072 5.118546 5.093796 30 C 4.365325 4.385766 3.844213 4.417135 4.636446 31 C 3.675488 3.103686 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222130 6.634954 7.636030 33 H 1.080389 2.862037 3.592702 4.875950 5.919937 34 H 4.384472 2.659773 1.930754 2.487758 3.083548 35 H 4.915120 2.739741 2.163999 1.091829 2.153636 36 H 8.160481 5.769455 5.885359 4.952579 5.662278 37 H 8.605954 6.548379 6.812603 6.305922 7.047810 38 H 10.068575 8.329346 8.548131 8.269998 8.869710 39 H 8.607454 7.279386 6.940883 7.076524 7.227936 40 H 6.849136 5.148823 4.635142 4.618616 4.803458 41 H 4.020810 3.828562 2.732591 3.865132 3.816869 42 H 5.526919 6.122381 5.430866 6.168569 6.056903 43 H 5.009394 5.062146 4.689651 5.088550 5.347404 44 H 2.724522 1.089772 2.184637 2.815754 4.227362 45 H 3.298827 1.089333 2.176866 2.736185 4.181810 46 H 6.072199 4.220914 2.782429 2.168840 1.091215 47 H 6.848091 4.711702 3.512103 2.171720 1.091911 48 H 5.883364 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501068 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541840 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763592 10.293903 6.770145 27 C 4.878027 7.244879 6.564948 10.538138 7.382440 28 C 6.127616 8.532007 7.913568 11.874380 8.759857 29 C 6.575957 8.988993 8.555620 12.916947 9.552387 30 C 5.869606 8.217454 7.963347 12.727860 9.094800 31 C 4.530671 6.859863 6.611976 11.483301 7.765743 32 H 6.776098 7.968577 7.066416 8.861421 7.144861 33 H 5.741008 7.650160 7.229977 11.269663 8.082856 34 H 2.448333 4.198268 3.183705 7.098949 3.787536 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742288 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644552 2.672308 3.401577 39 H 6.183863 5.870722 4.631890 2.673248 3.401376 40 H 3.783053 4.021838 2.686338 4.590884 2.147741 41 H 4.900823 7.148288 6.294729 9.783826 6.925961 42 H 7.639238 10.054333 9.631250 13.935241 10.622324 43 H 6.509879 8.772611 8.658956 13.615410 9.865339 44 H 3.390305 5.162761 5.012903 9.863233 6.125607 45 H 2.567130 3.953398 3.546067 8.109811 4.479586 46 H 2.769495 4.793367 4.199236 8.596848 5.102569 47 H 2.685397 4.465281 4.391482 9.444807 5.586433 48 H 3.436861 5.699102 5.407454 10.257624 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034599 9.074345 9.030408 7.929631 6.722196 27 C 8.706906 9.614744 9.372732 8.158680 7.075353 28 C 10.087029 10.996336 10.732076 9.497206 8.436750 29 C 10.841941 11.850215 11.712324 10.532924 9.391959 30 C 10.317993 11.425040 11.449085 10.364585 9.136122 31 C 8.964103 10.093780 10.177024 9.143591 7.884625 32 H 7.911636 8.349599 8.073687 7.316588 6.821320 33 H 9.087912 10.044828 10.102611 9.209405 8.161436 34 H 5.111325 6.001093 5.843995 4.730844 3.544400 35 H 6.797344 8.065861 8.394497 7.543131 6.170683 36 H 2.929073 4.246126 5.260298 5.270804 4.274882 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269350 9.062944 8.689303 7.422393 6.439957 42 H 11.918754 12.916343 12.750170 11.550399 10.430812 43 H 11.041104 12.200245 12.307983 11.270265 10.009329 44 H 7.080204 8.232709 8.543698 7.774591 6.545573 45 H 5.411002 6.505201 6.800856 6.088263 4.905791 46 H 6.455755 7.444899 7.324880 6.171356 4.940075 47 H 6.781057 7.939142 8.094373 7.132304 5.818803 48 H 7.837395 8.942183 8.944716 7.837471 6.554478 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635000 5.624305 6.446026 7.207838 7.217149 33 H 3.157134 3.669702 4.074471 4.071751 3.605421 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036354 4.988120 5.044747 4.092803 36 H 7.308935 8.320416 9.602254 10.029063 9.213592 37 H 8.333491 9.146135 10.511857 11.152733 10.504675 38 H 10.049759 10.635827 12.019118 12.842923 12.371283 39 H 8.154140 8.199420 9.485688 10.614110 10.587045 40 H 5.908112 6.144773 7.484268 8.489292 8.325895 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983700 4.915473 4.970132 4.035679 45 H 3.460783 4.488897 5.708139 6.128151 5.421872 46 H 3.319672 3.649497 4.729398 5.435581 5.219406 47 H 4.008631 4.724915 5.635380 5.959183 5.407618 48 H 2.672430 3.194764 3.928537 4.238829 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478637 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435242 5.004063 4.964418 0.000000 35 H 2.826505 7.126600 4.787633 3.488938 0.000000 36 H 7.858768 8.777877 8.578484 5.238594 5.210597 37 H 9.129086 8.372546 9.263781 5.639247 6.806678 38 H 11.024699 9.101879 10.881002 7.023350 8.932360 39 H 9.441610 7.364077 9.483573 5.015681 8.082012 40 H 7.132775 6.461902 7.580653 2.761170 5.632134 41 H 3.363317 5.285650 4.228041 3.181217 4.520389 42 H 3.383823 7.987977 4.836141 6.933093 6.051104 43 H 2.132349 8.003799 4.109337 6.554703 4.561180 44 H 2.796549 5.157872 2.684942 3.642912 2.565389 45 H 4.097463 4.597672 3.787438 2.557345 3.027416 46 H 4.243298 7.408116 6.250041 2.659229 3.059987 47 H 4.430734 8.591760 6.841201 3.889454 2.515438 48 H 3.071874 7.889222 5.747739 3.759634 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316776 0.000000 38 H 4.708830 2.456551 0.000000 39 H 6.282354 4.951177 4.297159 0.000000 40 H 4.743922 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819879 10.106354 7.360462 5.463439 42 H 11.090377 12.235024 13.914211 11.590683 9.507946 43 H 9.719731 11.143859 13.114561 11.545670 9.241612 44 H 6.058444 7.090647 9.037107 8.289167 6.108435 45 H 4.861888 5.513426 7.321445 6.658330 4.598236 46 H 5.801131 6.886458 8.469187 6.398313 4.060818 47 H 5.352432 6.962337 8.867705 7.551732 5.161260 48 H 6.692328 8.111157 9.929695 8.105114 5.719171 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969111 4.509654 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490887 6.389660 6.052986 4.763499 4.409061 47 H 4.893819 6.872698 5.986170 4.913117 4.827655 48 H 3.557318 5.134217 4.548551 4.419581 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752367524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000003 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3134 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3504. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2205 1156. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000042 0.000000341 0.000000007 2 9 0.000000299 0.000000829 0.000000470 3 9 -0.000000024 0.000000571 0.000000053 4 8 -0.000000040 0.000000000 -0.000000025 5 7 0.000000330 -0.000000014 0.000000405 6 7 0.000000543 -0.000000424 0.000000305 7 7 0.000000564 -0.000000148 0.000000751 8 7 -0.000000136 -0.000000016 -0.000000162 9 7 -0.000000449 -0.000001673 -0.000000790 10 6 0.000000608 -0.000000549 0.000000385 11 6 0.000000625 -0.000000028 0.000000525 12 6 0.000000261 0.000000037 0.000000300 13 6 0.000000068 0.000000353 0.000000112 14 6 -0.000000050 0.000000459 0.000000048 15 6 -0.000000309 0.000000633 -0.000000155 16 6 -0.000000141 0.000000240 -0.000000080 17 6 -0.000000150 0.000000008 -0.000000150 18 6 -0.000000177 -0.000000211 -0.000000176 19 6 -0.000000589 -0.000001319 -0.000000870 20 6 -0.000000237 -0.000000491 -0.000000369 21 6 -0.000000189 -0.000000721 -0.000000309 22 6 -0.000000140 -0.000001067 -0.000000515 23 6 -0.000000348 -0.000001111 -0.000000554 24 6 -0.000000418 -0.000000894 -0.000000462 25 6 -0.000000298 -0.000000621 -0.000000452 26 6 0.000000077 0.000000502 0.000000210 27 6 0.000000021 0.000000433 0.000000086 28 6 -0.000000014 0.000000649 0.000000217 29 6 0.000000163 0.000000904 0.000000311 30 6 0.000000253 0.000000959 0.000000425 31 6 0.000000212 0.000000750 0.000000385 32 1 0.000000568 -0.000000720 0.000000406 33 1 0.000000603 0.000000258 0.000000682 34 1 -0.000000078 -0.000000061 -0.000000112 35 1 0.000000017 0.000000651 0.000000160 36 1 -0.000000124 -0.000000068 -0.000000141 37 1 -0.000000154 -0.000000624 -0.000000242 38 1 -0.000000256 -0.000001157 -0.000000495 39 1 -0.000000482 -0.000000961 -0.000000686 40 1 -0.000000358 -0.000000437 -0.000000477 41 1 -0.000000086 0.000000240 -0.000000036 42 1 0.000000163 0.000001052 0.000000392 43 1 0.000000320 0.000001170 0.000000563 44 1 0.000000395 0.000000324 0.000000444 45 1 0.000000288 -0.000000011 0.000000294 46 1 -0.000000403 0.000000443 -0.000000311 47 1 -0.000000403 0.000000728 -0.000000247 48 1 -0.000000286 0.000000790 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000491 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 0.000000051 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= 8.19D-12 DEPred=-4.34D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-7.50662567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 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D121 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.434280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977015 7.926753 6.671591 2 9 0 -1.995454 10.816312 2.821836 3 9 0 2.361769 9.384824 -0.060059 4 8 0 1.085298 8.420416 4.463543 5 7 0 1.126600 11.194101 5.091335 6 7 0 2.136292 10.915655 5.946860 7 7 0 2.712299 12.610452 4.572604 8 7 0 -0.491015 7.381822 6.489713 9 7 0 3.766933 4.254444 11.993191 10 6 0 3.059218 11.788186 5.596720 11 6 0 1.491609 12.203760 4.282797 12 6 0 -0.102494 10.427921 5.113355 13 6 0 -0.055449 9.191591 4.176692 14 6 0 -1.349967 8.337169 4.372016 15 6 0 -1.364814 7.114932 3.443277 16 6 0 -1.476353 7.878738 5.801885 17 6 0 -2.193038 7.230505 8.033379 18 6 0 -0.873619 7.014389 7.765434 19 6 0 2.984402 4.723180 11.281011 20 6 0 0.121732 6.432063 8.682929 21 6 0 -0.114345 6.373219 10.060591 22 6 0 0.817847 5.811649 10.914941 23 6 0 2.013765 5.303441 10.398957 24 6 0 2.264839 5.364373 9.025769 25 6 0 1.323525 5.925113 8.179378 26 6 0 0.066501 9.650686 2.727068 27 6 0 1.175789 9.299297 1.962183 28 6 0 1.278317 9.739977 0.654529 29 6 0 0.313160 10.529162 0.055920 30 6 0 -0.798739 10.887138 0.807625 31 6 0 -0.898463 10.445646 2.113524 32 1 0 4.014155 11.838634 6.100767 33 1 0 0.844417 12.606721 3.517287 34 1 0 0.922084 7.982223 5.321098 35 1 0 -2.207819 8.970853 4.138295 36 1 0 -2.743233 7.005191 8.934107 37 1 0 -1.027591 6.784262 10.475240 38 1 0 0.628366 5.772033 11.981173 39 1 0 3.192646 4.970637 8.627399 40 1 0 1.512980 5.967335 7.114093 41 1 0 1.952782 8.684002 2.394442 42 1 0 0.432508 10.852808 -0.970789 43 1 0 -1.588963 11.502901 0.395289 44 1 0 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6.329078 9.533683 4.990702 5.948589 18 C 2.540310 6.336583 8.793466 4.088612 5.349923 19 C 8.188292 11.553478 12.277560 7.984612 9.145290 20 C 3.985199 7.619483 9.496127 4.762901 6.048662 21 C 4.700391 8.699380 10.845666 6.079235 7.033801 22 C 6.072945 9.922684 11.644824 6.964032 7.936026 23 C 6.758913 10.192072 11.232534 6.768067 7.978583 24 C 6.291659 9.293143 9.936081 5.616460 7.124681 25 C 4.977412 7.977637 8.996437 4.482267 6.110403 26 C 5.272020 2.370511 3.620362 2.359419 3.015908 27 C 6.427144 3.618994 2.345918 2.652814 3.658456 28 C 7.589510 4.071031 1.345600 4.035726 4.671482 29 C 7.833574 3.614200 2.349418 4.946731 5.143854 30 C 6.920612 2.343969 3.605362 4.795836 4.706520 31 C 5.607243 1.357382 4.059424 3.682316 3.678101 32 H 8.031508 6.921844 6.834277 4.789877 3.126075 33 H 6.815797 3.428423 5.047810 4.298671 2.133718 34 H 4.126727 4.773928 5.744288 0.976756 3.226574 35 H 2.845944 2.276814 6.219219 3.354606 4.119401 36 H 2.454161 7.241800 10.612197 6.053631 6.876734 37 H 4.424170 8.704525 11.368519 6.578890 7.285166 38 H 6.770026 10.780660 12.690478 7.983576 8.781624 39 H 7.115372 9.736162 9.779945 5.803412 7.450086 40 H 4.918860 7.365131 7.991755 3.636748 5.617822 41 H 6.570413 4.507546 2.585150 2.259023 3.775766 42 H 8.865248 4.503370 2.589682 5.989543 6.111268 43 H 7.355780 2.554364 4.505760 5.762298 5.433461 44 H 4.185648 2.295045 6.138848 3.358726 2.074190 45 H 3.534366 3.822513 6.767257 2.725049 2.042801 46 H 4.195645 4.643423 5.469958 2.619013 5.176617 47 H 3.435489 4.390287 6.570780 3.937689 5.960503 48 H 4.593112 3.474840 4.882226 3.363342 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436824 6.424571 0.000000 9 N 9.142693 11.224983 7.628819 0.000000 10 C 1.317460 1.358414 5.728668 9.908227 0.000000 11 C 2.200894 1.318890 5.661481 11.305702 2.087221 12 C 2.438191 3.602626 3.365120 10.020800 3.475685 13 C 3.302972 4.416536 2.969015 10.004183 4.296503 14 C 4.613320 5.899423 2.476919 10.046572 5.731521 15 C 5.742052 6.935342 3.180492 10.373921 6.785917 16 C 4.721767 6.437784 1.300355 8.885934 5.991434 17 C 6.056153 8.061212 2.302755 7.749729 7.368579 18 C 5.252300 7.373527 1.381613 6.857547 6.554363 19 C 8.217007 10.357887 6.488716 1.157267 9.068135 20 C 5.625578 7.859918 2.467326 5.383990 6.844090 21 C 6.528543 8.775591 3.729655 4.825812 7.701916 22 C 7.243687 9.488832 4.874547 3.504942 8.308202 23 C 7.164714 9.371593 5.086824 2.591442 8.136730 24 C 6.349247 8.516840 4.253988 3.506255 7.324943 25 C 5.527227 7.722129 2.875678 4.827685 6.637649 26 C 4.031283 4.377953 4.429003 11.343441 4.664779 27 C 4.406000 4.487640 5.191674 11.523267 4.790797 28 C 5.488817 5.064311 6.537646 12.839374 5.638442 29 C 6.178702 5.521600 7.207367 13.921173 6.310819 30 C 5.918358 5.428837 6.683417 13.782412 6.215396 31 C 4.911732 4.875558 5.357617 12.558054 5.440433 32 H 2.098082 2.150770 6.349096 9.607379 1.080977 33 H 3.229779 2.145388 6.157782 12.253268 3.146329 34 H 3.235877 5.018528 1.929506 8.155141 4.373633 35 H 5.091606 6.135378 3.316866 10.938078 6.148662 36 H 6.930017 8.955696 3.345055 7.701095 8.227006 37 H 6.898172 9.097933 4.065638 5.629530 8.095753 38 H 8.071160 10.295322 5.831000 3.486233 9.102987 39 H 6.606391 8.662498 4.894167 3.488738 7.462023 40 H 5.122189 7.213081 2.531130 5.640912 6.210924 41 H 4.199241 4.553929 4.943588 10.726048 4.595078 42 H 7.124655 6.246276 8.280081 14.923859 7.134894 43 H 6.711358 6.097335 7.438467 14.687991 6.981537 44 H 3.264299 3.957645 4.076495 10.949299 4.120785 45 H 2.522162 4.181758 2.755616 9.193571 3.747498 46 H 5.637452 6.960748 3.005694 9.656638 6.664933 47 H 6.639161 7.924176 3.473317 10.550707 7.744967 48 H 6.092300 6.952004 4.187296 11.338691 6.995584 11 12 13 14 15 11 C 0.000000 12 C 2.526775 0.000000 13 C 3.387892 1.551793 0.000000 14 C 4.799275 2.544998 1.563318 0.000000 15 C 5.895771 3.918993 2.562195 1.535135 0.000000 16 C 5.460974 2.976558 2.526618 1.506870 2.481707 17 C 7.237179 4.808367 4.825887 3.916766 4.665657 18 C 6.682263 4.390941 4.276527 3.673138 4.351140 19 C 10.351932 8.950586 8.926295 8.920868 9.277189 20 C 7.385812 5.362744 5.287019 4.937540 5.489088 21 C 8.364042 6.396554 6.524336 6.143594 6.775150 22 C 9.235712 7.470971 7.588851 7.340814 7.892295 23 C 9.235500 7.660055 7.623381 7.539378 7.942152 24 C 8.358880 6.822812 6.598855 6.600133 6.884987 25 C 7.391414 5.631102 5.347237 5.240380 5.574360 26 C 3.312011 2.515357 1.525467 2.537235 2.998610 27 C 3.731073 3.582971 2.536059 3.621108 3.663297 28 C 4.390906 4.718160 3.805955 4.763974 4.653398 29 C 4.696756 5.075496 4.348072 5.118545 5.093795 30 C 4.365319 4.385766 3.844213 4.417134 4.636447 31 C 3.675481 3.103686 2.557340 3.122549 3.616542 32 H 3.130745 4.462274 5.222124 6.634956 7.636027 33 H 1.080389 2.862035 3.592727 4.875957 5.919960 34 H 4.384496 2.659766 1.930753 2.487762 3.083554 35 H 4.915113 2.739741 2.163999 1.091829 2.153636 36 H 8.160496 5.769466 5.885365 4.952578 5.662270 37 H 8.606025 6.548425 6.812635 6.305933 7.047805 38 H 10.068629 8.329369 8.548152 8.270006 8.869713 39 H 8.607389 7.279313 6.940848 7.076521 7.227970 40 H 6.849065 5.148742 4.635097 4.618611 4.803496 41 H 4.020854 3.828563 2.732591 3.865131 3.816867 42 H 5.526929 6.122382 5.430866 6.168567 6.056902 43 H 5.009377 5.062146 4.689651 5.088549 5.347405 44 H 2.724510 1.089772 2.184636 2.815747 4.227357 45 H 3.298823 1.089333 2.176865 2.736188 4.181812 46 H 6.072222 4.220914 2.782429 2.168840 1.091215 47 H 6.848100 4.711701 3.512103 2.171720 1.091911 48 H 5.883377 4.244958 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598217 2.533295 1.473643 4.226724 0.000000 21 C 4.717863 3.027457 2.501069 3.716757 1.398980 22 C 5.973237 4.402497 3.771875 2.452088 2.418960 23 C 6.320297 5.196800 4.266119 1.434175 2.792549 24 C 5.541839 4.933554 3.763099 2.452553 2.418762 25 C 4.160341 3.753876 2.487029 3.717968 1.398167 26 C 3.869715 6.254577 5.763594 10.293901 6.770146 27 C 4.878027 7.244882 6.564952 10.538144 7.382445 28 C 6.127617 8.532010 7.913572 11.874388 8.759863 29 C 6.575957 8.988994 8.555622 12.916951 9.552390 30 C 5.869605 8.217455 7.963347 12.727857 9.094800 31 C 4.530670 6.859864 6.611976 11.483295 7.765741 32 H 6.776118 7.968632 7.066456 8.861434 7.144896 33 H 5.741009 7.650159 7.229978 11.269657 8.082855 34 H 2.448339 4.198277 3.183713 7.098949 3.787541 35 H 2.120209 4.266229 4.331740 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597071 2.932506 37 H 4.820738 2.742277 2.723915 4.581858 2.158092 38 H 6.859421 5.066808 4.644552 2.672308 3.401577 39 H 6.183860 5.870729 4.631891 2.673248 3.401376 40 H 3.783050 4.021848 2.686340 4.590883 2.147741 41 H 4.900824 7.148293 6.294736 9.783837 6.925969 42 H 7.639238 10.054333 9.631252 13.935247 10.622328 43 H 6.509878 8.772611 8.658955 13.615404 9.865337 44 H 3.390294 5.162756 5.012888 9.863199 6.125584 45 H 2.567134 3.953413 3.546061 8.109774 4.479566 46 H 2.769494 4.793362 4.199243 8.596875 5.102584 47 H 2.685396 4.465271 4.391486 9.444833 5.586445 48 H 3.436861 5.699097 5.407459 10.257644 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034616 9.074359 9.030408 7.929616 6.722179 27 C 8.706928 9.614764 9.372738 8.158670 7.075341 28 C 10.087050 10.996357 10.732083 9.497199 8.436740 29 C 10.841959 11.850231 11.712328 10.532914 9.391947 30 C 10.318006 11.425051 11.449083 10.364571 9.136106 31 C 8.964116 10.093790 10.177020 9.143574 7.884607 32 H 7.911731 8.349684 8.073708 7.316543 6.821279 33 H 9.087937 10.044850 10.102607 9.209374 8.161405 34 H 5.111347 6.001111 5.843996 4.730826 3.544379 35 H 6.797347 8.065864 8.394496 7.543127 6.170678 36 H 2.929063 4.246120 5.260301 5.270813 4.274893 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269376 9.062969 8.689314 7.422386 6.439947 42 H 11.918772 12.916360 12.750175 11.550391 10.430803 43 H 11.041114 12.200253 12.307978 11.270249 10.009313 44 H 7.080208 8.232704 8.543667 7.774536 6.545518 45 H 5.411016 6.505202 6.800822 6.088199 4.905726 46 H 6.455762 7.444911 7.324904 6.171391 4.940109 47 H 6.781054 7.939146 8.094396 7.132344 5.818842 48 H 7.837399 8.942192 8.944734 7.837497 6.554501 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634974 5.624272 6.445982 7.207791 7.217107 33 H 3.157174 3.669770 4.074540 4.071799 3.605440 34 H 3.200747 3.616817 4.999347 5.880458 5.636595 35 H 2.761569 4.036352 4.988118 5.044744 4.092801 36 H 7.308939 8.320419 9.602256 10.029063 9.213592 37 H 8.333522 9.146169 10.511889 11.152762 10.504701 38 H 10.049781 10.635856 12.019147 12.842947 12.371302 39 H 8.154112 8.199397 9.485669 10.614089 10.587020 40 H 5.908077 6.144742 7.484241 8.489267 8.325866 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736726 3.983707 4.915482 4.970140 4.035686 45 H 3.460783 4.488896 5.708138 6.128152 5.421875 46 H 3.319673 3.649497 4.729398 5.435582 5.219408 47 H 4.008632 4.724914 5.635378 5.959181 5.407618 48 H 2.672431 3.194762 3.928535 4.238828 3.853481 31 32 33 34 35 31 C 0.000000 32 H 6.478606 0.000000 33 H 3.111018 4.160716 0.000000 34 H 4.435242 5.004068 4.964449 0.000000 35 H 2.826503 7.126599 4.787623 3.488940 0.000000 36 H 7.858769 8.777943 8.578480 5.238604 5.210596 37 H 9.129112 8.372687 9.263830 5.639283 6.806687 38 H 11.024716 9.102000 10.881039 7.023376 8.932364 39 H 9.441581 7.363975 9.483522 5.015648 8.082004 40 H 7.132743 6.461800 7.580597 2.761116 5.632126 41 H 3.363317 5.285623 4.228118 3.181218 4.520387 42 H 3.383823 7.987925 4.836187 6.933094 6.051101 43 H 2.132349 8.003757 4.109335 6.554703 4.561178 44 H 2.796554 5.157874 2.684922 3.642904 2.565381 45 H 4.097465 4.597682 3.787428 2.557332 3.027424 46 H 4.243300 7.408115 6.250077 2.659236 3.059987 47 H 4.430735 8.591762 6.841215 3.889461 2.515438 48 H 3.071876 7.889209 5.747766 3.759639 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316749 0.000000 38 H 4.708818 2.456550 0.000000 39 H 6.282367 4.951177 4.297158 0.000000 40 H 4.743938 4.291757 4.950672 2.470784 0.000000 41 H 8.224243 8.819916 10.106387 7.360441 5.463407 42 H 11.090377 12.235053 13.914236 11.590664 9.507923 43 H 9.719730 11.143882 13.114576 11.545644 9.241584 44 H 6.058441 7.090678 9.037116 8.289093 6.108357 45 H 4.861906 5.513475 7.321464 6.658243 4.598140 46 H 5.801123 6.886455 8.469194 6.398358 4.060867 47 H 5.352419 6.962317 8.867699 7.551785 5.161319 48 H 6.692320 8.111155 9.929701 8.105146 5.719203 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474236 5.969121 4.509660 0.000000 45 H 4.571744 7.185849 6.067303 1.770541 0.000000 46 H 3.490886 6.389661 6.052988 4.763495 4.409060 47 H 4.893818 6.872697 5.986170 4.913110 4.827658 48 H 3.557315 5.134215 4.548553 4.419579 4.743743 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724438 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4749599525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3058 1683. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2585. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 2803 2684. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 0.000000346 -0.000000019 2 9 0.000000297 0.000000820 0.000000422 3 9 -0.000000071 0.000000597 0.000000085 4 8 -0.000000077 0.000000036 -0.000000061 5 7 0.000000522 -0.000000028 0.000000267 6 7 0.000000357 -0.000000314 0.000000441 7 7 0.000000675 -0.000000356 0.000000372 8 7 -0.000000089 -0.000000088 -0.000000017 9 7 -0.000000559 -0.000001619 -0.000000900 10 6 0.000000452 -0.000000493 0.000000593 11 6 0.000000584 0.000000076 0.000000699 12 6 0.000000254 0.000000014 0.000000378 13 6 0.000000126 0.000000431 0.000000087 14 6 -0.000000099 0.000000353 0.000000057 15 6 -0.000000242 0.000000648 -0.000000165 16 6 -0.000000213 0.000000300 -0.000000038 17 6 -0.000000190 -0.000000047 -0.000000107 18 6 -0.000000112 -0.000000102 -0.000000400 19 6 -0.000000207 -0.000001537 -0.000000527 20 6 -0.000000234 -0.000000529 -0.000000226 21 6 -0.000000206 -0.000000629 -0.000000409 22 6 -0.000000276 -0.000000965 -0.000000459 23 6 -0.000000495 -0.000001038 -0.000000631 24 6 -0.000000406 -0.000000918 -0.000000714 25 6 -0.000000373 -0.000000662 -0.000000479 26 6 0.000000108 0.000000459 0.000000236 27 6 0.000000022 0.000000448 0.000000075 28 6 0.000000062 0.000000615 0.000000199 29 6 0.000000144 0.000000914 0.000000330 30 6 0.000000245 0.000000958 0.000000397 31 6 0.000000154 0.000000784 0.000000435 32 1 0.000000579 -0.000000696 0.000000419 33 1 0.000000624 0.000000213 0.000000640 34 1 -0.000000105 -0.000000073 -0.000000096 35 1 0.000000013 0.000000649 0.000000142 36 1 -0.000000105 -0.000000096 -0.000000142 37 1 -0.000000111 -0.000000579 -0.000000256 38 1 -0.000000217 -0.000001130 -0.000000448 39 1 -0.000000474 -0.000001029 -0.000000680 40 1 -0.000000390 -0.000000471 -0.000000474 41 1 -0.000000073 0.000000247 -0.000000030 42 1 0.000000158 0.000001054 0.000000388 43 1 0.000000320 0.000001162 0.000000551 44 1 0.000000417 0.000000332 0.000000466 45 1 0.000000330 -0.000000018 0.000000285 46 1 -0.000000420 0.000000440 -0.000000317 47 1 -0.000000418 0.000000724 -0.000000245 48 1 -0.000000287 0.000000796 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001619 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000049 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= 2.27D-11 DEPred=-3.43D-11 R=-6.62D-01 Trust test=-6.62D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.15651069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979433D-03 Quartic linear search produced a step of -0.71856. Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 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1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 -0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 -0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 -0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96765 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 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0.00000 -0.00000 -3.12026 D28 0.01279 -0.00000 0.00000 0.00000 0.00000 0.01279 D29 -3.14122 -0.00000 -0.00000 0.00000 -0.00000 -3.14122 D30 0.91993 -0.00000 -0.00001 -0.00000 -0.00001 0.91992 D31 3.03583 -0.00000 -0.00001 -0.00000 -0.00001 3.03582 D32 -1.12893 -0.00000 -0.00001 -0.00000 -0.00001 -1.12895 D33 3.04689 -0.00000 -0.00001 -0.00000 -0.00001 3.04688 D34 -1.12040 -0.00000 -0.00001 -0.00000 -0.00001 -1.12041 D35 0.99802 -0.00000 -0.00001 -0.00000 -0.00001 0.99801 D36 -1.14583 -0.00000 -0.00001 -0.00000 -0.00001 -1.14584 D37 0.97007 -0.00000 -0.00001 -0.00000 -0.00001 0.97006 D38 3.08849 -0.00000 -0.00001 -0.00000 -0.00001 3.08848 D39 -1.05190 -0.00000 -0.00000 0.00000 -0.00000 -1.05190 D40 1.07796 -0.00000 -0.00000 0.00000 -0.00000 1.07795 D41 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D42 3.12062 -0.00000 -0.00000 0.00000 0.00000 3.12062 D43 -1.03271 -0.00000 -0.00000 0.00000 -0.00000 -1.03271 D44 1.03260 -0.00000 -0.00000 0.00000 0.00000 1.03260 D45 1.01067 -0.00000 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3.13812 D100 0.00407 0.00000 -0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 -0.00000 0.00000 -3.12619 D102 0.01442 -0.00000 0.00000 -0.00000 0.00000 0.01442 D103 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D105 -0.01244 -0.00000 -0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 -0.00000 0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00006 D111 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D115 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.667930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977012 7.926757 6.671592 2 9 0 -1.995465 10.816302 2.821826 3 9 0 2.361775 9.384836 -0.060054 4 8 0 1.085298 8.420433 4.463548 5 7 0 1.126589 11.194106 5.091345 6 7 0 2.136256 10.915675 5.946903 7 7 0 2.712311 12.610433 4.572618 8 7 0 -0.491014 7.381821 6.489710 9 7 0 3.766936 4.254433 11.993179 10 6 0 3.059197 11.788191 5.596765 11 6 0 1.491625 12.203742 4.282790 12 6 0 -0.102509 10.427930 5.113351 13 6 0 -0.055454 9.191598 4.176691 14 6 0 -1.349966 8.337167 4.372013 15 6 0 -1.364801 7.114929 3.443277 16 6 0 -1.476352 7.878738 5.801883 17 6 0 -2.193034 7.230509 8.033380 18 6 0 -0.873615 7.014391 7.765431 19 6 0 2.984406 4.723171 11.281001 20 6 0 0.121736 6.432064 8.682926 21 6 0 -0.114321 6.373256 10.060592 22 6 0 0.817870 5.811683 10.914940 23 6 0 2.013768 5.303435 10.398949 24 6 0 2.264824 5.364332 9.025756 25 6 0 1.323510 5.925075 8.179366 26 6 0 0.066497 9.650690 2.727066 27 6 0 1.175789 9.299305 1.962185 28 6 0 1.278318 9.739983 0.654530 29 6 0 0.313158 10.529161 0.055917 30 6 0 -0.798745 10.887132 0.807618 31 6 0 -0.898470 10.445642 2.113518 32 1 0 4.014121 11.838646 6.100835 33 1 0 0.844456 12.606687 3.517252 34 1 0 0.922082 7.982235 5.321101 35 1 0 -2.207822 8.970845 4.138289 36 1 0 -2.743226 7.005195 8.934109 37 1 0 -1.027552 6.784331 10.475244 38 1 0 0.628404 5.772095 11.981176 39 1 0 3.192616 4.970567 8.627381 40 1 0 1.512950 5.967271 7.114078 41 1 0 1.952784 8.684017 2.394448 42 1 0 0.432507 10.852805 -0.970793 43 1 0 -1.588972 11.502889 0.395278 44 1 0 -0.928843 11.082236 4.836479 45 1 0 -0.243736 10.104458 6.143917 46 1 0 -0.480491 6.499499 3.616463 47 1 0 -2.253833 6.508281 3.627319 48 1 0 -1.373910 7.424030 2.396775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912597 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649896 4.233975 4.798171 0.000000 5 N 5.478347 3.878231 5.597862 2.844133 0.000000 6 N 5.966935 5.181419 6.203053 3.087246 1.352380 7 N 7.662304 5.333604 5.655882 4.496128 2.188510 8 N 2.551514 5.245227 7.419561 2.769260 4.370992 9 N 9.342702 12.664009 13.174823 9.013439 10.137348 10 C 7.245809 5.847603 6.185638 4.064757 2.084073 11 C 6.630814 4.027307 5.250113 3.809357 1.344015 12 C 4.116644 2.997533 5.824505 2.421399 1.448513 13 C 4.044732 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994305 5.875189 2.438406 3.848748 15 C 3.698690 3.805799 5.595818 2.957749 5.055971 16 C 1.735131 4.216574 7.166718 2.940514 4.274556 17 C 1.718676 6.329079 9.533681 4.990698 5.948576 18 C 2.540310 6.336585 8.793462 4.088609 5.349913 19 C 8.188291 11.553485 12.277553 7.984611 9.145290 20 C 3.985199 7.619487 9.496122 4.762899 6.048655 21 C 4.700392 8.699373 10.845651 6.079220 7.033766 22 C 6.072946 9.922680 11.644809 6.964019 7.935997 23 C 6.758912 10.192078 11.232528 6.768066 7.978581 24 C 6.291657 9.293158 9.936085 5.616473 7.124705 25 C 4.977409 7.977653 8.996443 4.482283 6.110429 26 C 5.272018 2.370511 3.620362 2.359419 3.015915 27 C 6.427143 3.618994 2.345918 2.652814 3.658460 28 C 7.589510 4.071031 1.345600 4.035727 4.671490 29 C 7.833574 3.614200 2.349418 4.946731 5.143866 30 C 6.920612 2.343969 3.605362 4.795836 4.706534 31 C 5.607241 1.357382 4.059424 3.682316 3.678113 32 H 8.031474 6.921865 6.834325 4.789874 3.126075 33 H 6.815807 3.428447 5.047742 4.298628 2.133718 34 H 4.126723 4.773929 5.744287 0.976756 3.226566 35 H 2.845944 2.276815 6.219219 3.354606 4.119405 36 H 2.454162 7.241801 10.612195 6.053627 6.876720 37 H 4.424173 8.704508 11.368495 6.578864 7.285109 38 H 6.770028 10.780650 12.690457 7.983556 8.781581 39 H 7.115369 9.736184 9.779959 5.803436 7.450132 40 H 4.918855 7.365155 7.991773 3.636784 5.617876 41 H 6.570411 4.507546 2.585150 2.259023 3.775765 42 H 8.865248 4.503370 2.589682 5.989544 6.111280 43 H 7.355780 2.554364 4.505760 5.762298 5.433476 44 H 4.185652 2.295045 6.138841 3.358725 2.074192 45 H 3.534349 3.822508 6.767260 2.725052 2.042799 46 H 4.195652 4.643424 5.469956 2.619014 5.176612 47 H 3.435500 4.390287 6.570778 3.937689 5.960501 48 H 4.593118 3.474840 4.882224 3.363343 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436812 6.424555 0.000000 9 N 9.142687 11.224959 7.628818 0.000000 10 C 1.317460 1.358414 5.728651 9.908205 0.000000 11 C 2.200894 1.318890 5.661472 11.305691 2.087221 12 C 2.438190 3.602627 3.365127 10.020814 3.475684 13 C 3.302981 4.416527 2.969017 10.004187 4.296505 14 C 4.613320 5.899418 2.476918 10.046570 5.731518 15 C 5.742057 6.935331 3.180486 10.373909 6.785916 16 C 4.721753 6.437773 1.300355 8.885933 5.991419 17 C 6.056119 8.061194 2.302756 7.749728 7.368547 18 C 5.252274 7.373507 1.381613 6.857546 6.554334 19 C 8.216998 10.357864 6.488715 1.157267 9.068111 20 C 5.625556 7.859895 2.467326 5.383989 6.844061 21 C 6.528484 8.775539 3.729651 4.825812 7.701850 22 C 7.243637 9.488781 4.874544 3.504942 8.308140 23 C 7.164702 9.371569 5.086823 2.591442 8.136704 24 C 6.349273 8.516845 4.253990 3.506254 7.324955 25 C 5.527254 7.722138 2.875682 4.827685 6.637663 26 C 4.031307 4.377952 4.429003 11.343442 4.664797 27 C 4.406033 4.487630 5.191672 11.523265 4.790819 28 C 5.488854 5.064309 6.537644 12.839371 5.638473 29 C 6.178737 5.521613 7.207366 13.921172 6.310854 30 C 5.918386 5.428858 6.683418 13.782413 6.215429 31 C 4.911755 4.875575 5.357618 12.558057 5.440458 32 H 2.098082 2.150770 6.349074 9.607347 1.080977 33 H 3.229779 2.145388 6.157776 12.253260 3.146329 34 H 3.235880 5.018502 1.929503 8.155141 4.373621 35 H 5.091607 6.135385 3.316867 10.938079 6.148665 36 H 6.929978 8.955678 3.345055 7.701092 8.226969 37 H 6.898084 9.097859 4.065631 5.629531 8.095659 38 H 8.071089 10.295255 5.830996 3.486233 9.102905 39 H 6.606449 8.662526 4.894171 3.488738 7.462067 40 H 5.122256 7.213119 2.531138 5.640912 6.210977 41 H 4.199274 4.553905 4.943585 10.726043 4.595094 42 H 7.124691 6.246291 8.280080 14.923857 7.134932 43 H 6.711385 6.097364 7.438468 14.687994 6.981571 44 H 3.264294 3.957652 4.076510 10.949319 4.120785 45 H 2.522151 4.181758 2.755625 9.193593 3.747492 46 H 5.637457 6.960727 3.005687 9.656621 6.664927 47 H 6.639162 7.924167 3.473310 10.550692 7.744963 48 H 6.092312 6.951997 4.187291 11.338678 6.995590 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387878 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895759 3.918993 2.562195 1.535135 0.000000 16 C 5.460969 2.976559 2.526618 1.506870 2.481707 17 C 7.237173 4.808364 4.825885 3.916766 4.665659 18 C 6.682253 4.390944 4.276526 3.673137 4.351137 19 C 10.351922 8.950599 8.926299 8.920866 9.277177 20 C 7.385801 5.362751 5.287020 4.937539 5.489081 21 C 8.364007 6.396540 6.524324 6.143590 6.775148 22 C 9.235680 7.470963 7.588842 7.340809 7.892291 23 C 9.235489 7.660067 7.623384 7.539376 7.942141 24 C 8.358892 6.822844 6.598870 6.600134 6.884971 25 C 7.391429 5.631136 5.347254 5.240382 5.574344 26 C 3.311999 2.515357 1.525467 2.537235 2.998609 27 C 3.731047 3.582972 2.536060 3.621108 3.663296 28 C 4.390886 4.718160 3.805955 4.763974 4.653396 29 C 4.696750 5.075496 4.348072 5.118545 5.093794 30 C 4.365327 4.385766 3.844213 4.417135 4.636446 31 C 3.675488 3.103686 2.557340 3.122549 3.616542 32 H 3.130745 4.462273 5.222129 6.634953 7.636028 33 H 1.080389 2.862037 3.592705 4.875951 5.919941 34 H 4.384471 2.659770 1.930754 2.487759 3.083549 35 H 4.915121 2.739742 2.164000 1.091829 2.153636 36 H 8.160491 5.769462 5.885363 4.952579 5.662273 37 H 8.605972 6.548391 6.812612 6.305924 7.047808 38 H 10.068584 8.329350 8.548137 8.270000 8.869712 39 H 8.607419 7.279359 6.940872 7.076525 7.227950 40 H 6.849103 5.148796 4.635129 4.618616 4.803473 41 H 4.020817 3.828564 2.732591 3.865130 3.816864 42 H 5.526924 6.122382 5.430866 6.168567 6.056901 43 H 5.009394 5.062146 4.689651 5.088550 5.347406 44 H 2.724521 1.089772 2.184637 2.815755 4.227363 45 H 3.298827 1.089333 2.176865 2.736184 4.181810 46 H 6.072200 4.220914 2.782429 2.168840 1.091215 47 H 6.848092 4.711702 3.512103 2.171720 1.091911 48 H 5.883366 4.244958 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501068 3.716758 1.398980 22 C 5.973235 4.402499 3.771874 2.452088 2.418960 23 C 6.320296 5.196798 4.266119 1.434175 2.792548 24 C 5.541840 4.933550 3.763099 2.452553 2.418762 25 C 4.160343 3.753871 2.487029 3.717968 1.398167 26 C 3.869715 6.254576 5.763593 10.293902 6.770145 27 C 4.878026 7.244880 6.564949 10.538142 7.382443 28 C 6.127616 8.532008 7.913570 11.874385 8.759860 29 C 6.575957 8.988994 8.555621 12.916950 9.552389 30 C 5.869605 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859864 6.611976 11.483298 7.765742 32 H 6.776100 7.968590 7.066419 8.861401 7.144857 33 H 5.741009 7.650166 7.229977 11.269649 8.082851 34 H 2.448336 4.198273 3.183709 7.098950 3.787539 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597068 2.932504 37 H 4.820732 2.742285 2.723915 4.581858 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183863 5.870724 4.631890 2.673248 3.401376 40 H 3.783053 4.021840 2.686338 4.590883 2.147741 41 H 4.900823 7.148290 6.294732 9.783832 6.925965 42 H 7.639237 10.054333 9.631251 13.935245 10.622326 43 H 6.509879 8.772612 8.658955 13.615407 9.865338 44 H 3.390305 5.162766 5.012900 9.863219 6.125599 45 H 2.567131 3.953405 3.546064 8.109795 4.479578 46 H 2.769494 4.793363 4.199238 8.596860 5.102575 47 H 2.685397 4.465275 4.391483 9.444819 5.586438 48 H 3.436861 5.699099 5.407455 10.257633 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034604 9.074350 9.030408 7.929627 6.722192 27 C 8.706914 9.614752 9.372735 8.158679 7.075351 28 C 10.087036 10.996344 10.732080 9.497206 8.436748 29 C 10.841947 11.850221 11.712327 10.532923 9.391957 30 C 10.317996 11.425043 11.449084 10.364582 9.136118 31 C 8.964106 10.093782 10.177023 9.143586 7.884620 32 H 7.911650 8.349606 8.073672 7.316553 6.821290 33 H 9.087916 10.044829 10.102600 9.209384 8.161418 34 H 5.111333 6.001100 5.843996 4.730839 3.544395 35 H 6.797344 8.065861 8.394497 7.543131 6.170683 36 H 2.929070 4.246124 5.260298 5.270806 4.274885 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269360 9.062954 8.689309 7.422393 6.439956 42 H 11.918759 12.916349 12.750173 11.550398 10.430811 43 H 11.041106 12.200247 12.307981 11.270260 10.009325 44 H 7.080204 8.232705 8.543686 7.774572 6.545556 45 H 5.411004 6.505197 6.800841 6.088239 4.905768 46 H 6.455758 7.444905 7.324890 6.171370 4.940088 47 H 6.781057 7.939145 8.094383 7.132320 5.818818 48 H 7.837396 8.942187 8.944723 7.837482 6.554488 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634998 5.624305 6.446025 7.207837 7.217146 33 H 3.157140 3.669712 4.074482 4.071760 3.605426 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761570 4.036352 4.988118 5.044745 4.092802 36 H 7.308937 8.320417 9.602255 10.029063 9.213593 37 H 8.333500 9.146146 10.511867 11.152741 10.504681 38 H 10.049766 10.635837 12.019128 12.842930 12.371288 39 H 8.154133 8.199415 9.485685 10.614106 10.587039 40 H 5.908102 6.144765 7.484261 8.489286 8.325888 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736722 3.983702 4.915476 4.970134 4.035680 45 H 3.460783 4.488898 5.708140 6.128152 5.421873 46 H 3.319672 3.649495 4.729396 5.435581 5.219408 47 H 4.008631 4.724912 5.635376 5.959180 5.407618 48 H 2.672430 3.194760 3.928532 4.238827 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478635 0.000000 33 H 3.111009 4.160716 0.000000 34 H 4.435242 5.004058 4.964419 0.000000 35 H 2.826504 7.126601 4.787634 3.488938 0.000000 36 H 7.858769 8.777894 8.578491 5.238599 5.210597 37 H 9.129092 8.372576 9.263795 5.639259 6.806679 38 H 11.024703 9.101897 10.881008 7.023359 8.932360 39 H 9.441602 7.364022 9.483544 5.015671 8.082010 40 H 7.132766 6.461854 7.580625 2.761154 5.632132 41 H 3.363317 5.285651 4.228052 3.181217 4.520387 42 H 3.383823 7.987975 4.836150 6.933093 6.051101 43 H 2.132349 8.003797 4.109339 6.554703 4.561179 44 H 2.796550 5.157872 2.684940 3.642910 2.565391 45 H 4.097463 4.597674 3.787437 2.557341 3.027418 46 H 4.243300 7.408113 6.250045 2.659230 3.059987 47 H 4.430735 8.591758 6.841203 3.889456 2.515438 48 H 3.071875 7.889219 5.747743 3.759635 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.708826 2.456551 0.000000 39 H 6.282357 4.951177 4.297158 0.000000 40 H 4.743926 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819891 10.106366 7.360458 5.463430 42 H 11.090377 12.235032 13.914219 11.590680 9.507941 43 H 9.719732 11.143864 13.114564 11.545663 9.241605 44 H 6.058450 7.090656 9.037108 8.289141 6.108410 45 H 4.861898 5.513439 7.321448 6.658299 4.598203 46 H 5.801125 6.886457 8.469191 6.398332 4.060836 47 H 5.352424 6.962331 8.867705 7.551753 5.161282 48 H 6.692323 8.111156 9.929698 8.105127 5.719183 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474232 5.969114 4.509655 0.000000 45 H 4.571748 7.185849 6.067299 1.770541 0.000000 46 H 3.490884 6.389660 6.052988 4.763500 4.409060 47 H 4.893815 6.872696 5.986171 4.913118 4.827654 48 H 3.557312 5.134214 4.548553 4.419583 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752450345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-66937.chk" B after Tr= 0.000006 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000010 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2362 79. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000066 0.000000316 -0.000000001 2 9 0.000000293 0.000000832 0.000000457 3 9 -0.000000028 0.000000583 0.000000065 4 8 -0.000000075 -0.000000045 -0.000000044 5 7 0.000000424 -0.000000180 0.000000373 6 7 0.000000438 -0.000000358 0.000000330 7 7 0.000000689 -0.000000196 0.000000675 8 7 -0.000000197 -0.000000031 -0.000000198 9 7 -0.000000508 -0.000001656 -0.000000858 10 6 0.000000541 -0.000000544 0.000000333 11 6 0.000000534 0.000000092 0.000000686 12 6 0.000000315 0.000000073 0.000000338 13 6 0.000000050 0.000000336 0.000000128 14 6 -0.000000080 0.000000427 0.000000016 15 6 -0.000000320 0.000000625 -0.000000171 16 6 -0.000000035 0.000000231 -0.000000039 17 6 -0.000000117 0.000000067 -0.000000105 18 6 -0.000000158 -0.000000220 -0.000000214 19 6 -0.000000371 -0.000001438 -0.000000657 20 6 -0.000000229 -0.000000488 -0.000000353 21 6 -0.000000226 -0.000000755 -0.000000360 22 6 -0.000000277 -0.000000990 -0.000000477 23 6 -0.000000387 -0.000001095 -0.000000609 24 6 -0.000000409 -0.000000903 -0.000000608 25 6 -0.000000319 -0.000000540 -0.000000448 26 6 0.000000120 0.000000500 0.000000222 27 6 0.000000024 0.000000444 0.000000089 28 6 0.000000013 0.000000640 0.000000211 29 6 0.000000151 0.000000911 0.000000320 30 6 0.000000239 0.000000955 0.000000421 31 6 0.000000203 0.000000750 0.000000387 32 1 0.000000565 -0.000000715 0.000000418 33 1 0.000000580 0.000000262 0.000000646 34 1 -0.000000074 -0.000000045 -0.000000090 35 1 0.000000040 0.000000674 0.000000163 36 1 -0.000000132 -0.000000063 -0.000000139 37 1 -0.000000130 -0.000000624 -0.000000243 38 1 -0.000000242 -0.000001155 -0.000000468 39 1 -0.000000473 -0.000000988 -0.000000686 40 1 -0.000000364 -0.000000458 -0.000000468 41 1 -0.000000075 0.000000249 -0.000000032 42 1 0.000000163 0.000001055 0.000000386 43 1 0.000000318 0.000001163 0.000000562 44 1 0.000000388 0.000000294 0.000000428 45 1 0.000000293 0.000000042 0.000000297 46 1 -0.000000405 0.000000445 -0.000000312 47 1 -0.000000401 0.000000731 -0.000000248 48 1 -0.000000286 0.000000790 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001656 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000033 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -1.00D-11 DEPred=-2.67D-11 R= 3.75D-01 Trust test= 3.75D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.20431836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 -0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 0.00000 -0.00000 -0.00000 1.92458 A23 1.86918 -0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 -0.00000 -0.00000 1.90179 A32 1.88998 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 -0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A42 1.92825 -0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 -0.00000 -0.00000 2.10983 A44 2.24489 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A47 2.20663 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10769 A52 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 0.00000 -0.00000 -0.00000 2.07757 A54 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 0.00000 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A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 -0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 0.00000 0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11358 -0.00000 0.00000 -0.00000 -0.00000 3.11358 D3 0.00692 0.00000 0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 0.00000 0.00000 -0.00000 -0.00000 -3.11407 D5 1.25993 -0.00000 0.00000 -0.00001 -0.00001 1.25992 D6 -0.84858 -0.00000 0.00000 -0.00001 -0.00001 -0.84859 D7 -2.94678 0.00000 0.00000 -0.00001 -0.00001 -2.94679 D8 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D9 3.11698 -0.00000 0.00000 0.00000 0.00000 3.11698 D10 -0.00204 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.776142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977013 7.926758 6.671594 2 9 0 -1.995453 10.816310 2.821835 3 9 0 2.361771 9.384822 -0.060058 4 8 0 1.085299 8.420417 4.463545 5 7 0 1.126601 11.194106 5.091331 6 7 0 2.136297 10.915660 5.946850 7 7 0 2.712294 12.610462 4.572594 8 7 0 -0.491014 7.381824 6.489716 9 7 0 3.766927 4.254429 11.993190 10 6 0 3.059220 11.788193 5.596706 11 6 0 1.491603 12.203768 4.282794 12 6 0 -0.102492 10.427923 5.113354 13 6 0 -0.055448 9.191592 4.176693 14 6 0 -1.349965 8.337171 4.372018 15 6 0 -1.364813 7.114933 3.443281 16 6 0 -1.476351 7.878741 5.801888 17 6 0 -2.193037 7.230510 8.033382 18 6 0 -0.873618 7.014392 7.765437 19 6 0 2.984398 4.723169 11.281011 20 6 0 0.121732 6.432063 8.682932 21 6 0 -0.114349 6.373208 10.060592 22 6 0 0.817841 5.811635 10.914942 23 6 0 2.013762 5.303434 10.398958 24 6 0 2.264841 5.364377 9.025771 25 6 0 1.323528 5.925120 8.179381 26 6 0 0.066502 9.650686 2.727068 27 6 0 1.175791 9.299296 1.962184 28 6 0 1.278318 9.739974 0.654529 29 6 0 0.313160 10.529158 0.055919 30 6 0 -0.798738 10.887133 0.807623 31 6 0 -0.898463 10.445644 2.113523 32 1 0 4.014159 11.838642 6.100747 33 1 0 0.844405 12.606731 3.517289 34 1 0 0.922085 7.982225 5.321100 35 1 0 -2.207817 8.970854 4.138297 36 1 0 -2.743232 7.005196 8.934110 37 1 0 -1.027599 6.784245 10.475241 38 1 0 0.628356 5.772010 11.981173 39 1 0 3.192650 4.970647 8.627402 40 1 0 1.512987 5.967351 7.114097 41 1 0 1.952784 8.684003 2.394444 42 1 0 0.432509 10.852801 -0.970791 43 1 0 -1.588963 11.502895 0.395286 44 1 0 -0.928832 11.082226 4.836494 45 1 0 -0.243705 10.104450 6.143922 46 1 0 -0.480507 6.499497 3.616464 47 1 0 -2.253848 6.508292 3.627325 48 1 0 -1.373922 7.424035 2.396779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912598 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649899 4.233975 4.798171 0.000000 5 N 5.478361 3.878216 5.597854 2.844146 0.000000 6 N 5.966970 5.181404 6.203003 3.087236 1.352380 7 N 7.662317 5.333575 5.655890 4.496163 2.188510 8 N 2.551514 5.245225 7.419564 2.769262 4.371001 9 N 9.342703 12.664006 13.174832 9.013443 10.137361 10 C 7.245839 5.847579 6.185597 4.064768 2.084073 11 C 6.630815 4.027282 5.250145 3.809396 1.344015 12 C 4.116651 2.997534 5.824505 2.421400 1.448513 13 C 4.044735 2.870360 4.881634 1.406520 2.498772 14 C 2.846713 2.994304 5.875191 2.438405 3.848749 15 C 3.698683 3.805798 5.595821 2.957748 5.055973 16 C 1.735132 4.216573 7.166720 2.940514 4.274563 17 C 1.718676 6.329078 9.533683 4.990702 5.948593 18 C 2.540310 6.336584 8.793467 4.088613 5.349928 19 C 8.188292 11.553482 12.277562 7.984615 9.145303 20 C 3.985199 7.619485 9.496128 4.762903 6.048670 21 C 4.700390 8.699386 10.845670 6.079240 7.033816 22 C 6.072945 9.922690 11.644828 6.964037 7.936042 23 C 6.758913 10.192076 11.232536 6.768069 7.978595 24 C 6.291660 9.293143 9.936079 5.616459 7.124685 25 C 4.977412 7.977636 8.996435 4.482265 6.110404 26 C 5.272020 2.370511 3.620362 2.359418 3.015906 27 C 6.427144 3.618994 2.345918 2.652814 3.658453 28 C 7.589510 4.071031 1.345600 4.035726 4.671480 29 C 7.833574 3.614200 2.349418 4.946731 5.143852 30 C 6.920611 2.343969 3.605362 4.795836 4.706518 31 C 5.607242 1.357382 4.059424 3.682316 3.678099 32 H 8.031513 6.921840 6.834262 4.789877 3.126075 33 H 6.815792 3.428419 5.047822 4.298680 2.133718 34 H 4.126727 4.773929 5.744288 0.976756 3.226577 35 H 2.845943 2.276813 6.219220 3.354606 4.119401 36 H 2.454161 7.241800 10.612198 6.053631 6.876737 37 H 4.424170 8.704534 11.368524 6.578897 7.285185 38 H 6.770025 10.780668 12.690484 7.983582 8.781645 39 H 7.115372 9.736159 9.779941 5.803408 7.450086 40 H 4.918860 7.365126 7.991749 3.636741 5.617815 41 H 6.570413 4.507546 2.585150 2.259023 3.775764 42 H 8.865248 4.503370 2.589682 5.989543 6.111266 43 H 7.355779 2.554364 4.505760 5.762298 5.433459 44 H 4.185644 2.295047 6.138849 3.358726 2.074190 45 H 3.534368 3.822516 6.767256 2.725048 2.042801 46 H 4.195645 4.643423 5.469960 2.619013 5.176619 47 H 3.435489 4.390285 6.570781 3.937688 5.960503 48 H 4.593112 3.474839 4.882227 3.363341 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436830 6.424577 0.000000 9 N 9.142712 11.225007 7.628819 0.000000 10 C 1.317460 1.358414 5.728675 9.908252 0.000000 11 C 2.200894 1.318890 5.661486 11.305720 2.087221 12 C 2.438191 3.602626 3.365121 10.020807 3.475685 13 C 3.302970 4.416537 2.969016 10.004187 4.296502 14 C 4.613321 5.899423 2.476919 10.046573 5.731521 15 C 5.742051 6.935343 3.180491 10.373918 6.785917 16 C 4.721770 6.437786 1.300355 8.885934 5.991437 17 C 6.056161 8.061216 2.302755 7.749729 7.368587 18 C 5.252308 7.373534 1.381613 6.857547 6.554372 19 C 8.217025 10.357909 6.488717 1.157267 9.068158 20 C 5.625589 7.859930 2.467326 5.383990 6.844104 21 C 6.528564 8.775612 3.729656 4.825812 7.701940 22 C 7.243710 9.488855 4.874548 3.504942 8.308228 23 C 7.164730 9.371612 5.086824 2.591442 8.136750 24 C 6.349253 8.516850 4.253987 3.506255 7.324953 25 C 5.527230 7.722135 2.875677 4.827685 6.637654 26 C 4.031278 4.377951 4.429004 11.343445 4.664774 27 C 4.405992 4.487639 5.191675 11.523270 4.790790 28 C 5.488809 5.064308 6.537646 12.839377 5.638433 29 C 6.178695 5.521596 7.207368 13.921177 6.310811 30 C 5.918353 5.428832 6.683417 13.782415 6.215390 31 C 4.911728 4.875554 5.357618 12.558057 5.440428 32 H 2.098082 2.150770 6.349103 9.607408 1.080977 33 H 3.229779 2.145388 6.157785 12.253284 3.146329 34 H 3.235879 5.018534 1.929506 8.155144 4.373637 35 H 5.091607 6.135377 3.316866 10.938079 6.148661 36 H 6.930025 8.955701 3.345055 7.701094 8.227015 37 H 6.898198 9.097957 4.065640 5.629530 8.095781 38 H 8.071188 10.295351 5.831002 3.486233 9.103020 39 H 6.606392 8.662503 4.894166 3.488738 7.462027 40 H 5.122182 7.213078 2.531128 5.640912 6.210919 41 H 4.199233 4.553929 4.943589 10.726051 4.595071 42 H 7.124647 6.246271 8.280081 14.923862 7.134885 43 H 6.711354 6.097329 7.438467 14.687995 6.981531 44 H 3.264300 3.957644 4.076494 10.949304 4.120785 45 H 2.522164 4.181758 2.755617 9.193576 3.747499 46 H 5.637452 6.960751 3.005693 9.656633 6.664933 47 H 6.639161 7.924177 3.473316 10.550702 7.744967 48 H 6.092298 6.952004 4.187296 11.338687 6.995582 11 12 13 14 15 11 C 0.000000 12 C 2.526775 0.000000 13 C 3.387894 1.551793 0.000000 14 C 4.799276 2.544998 1.563318 0.000000 15 C 5.895773 3.918993 2.562195 1.535135 0.000000 16 C 5.460975 2.976558 2.526618 1.506870 2.481707 17 C 7.237181 4.808367 4.825887 3.916766 4.665656 18 C 6.682267 4.390942 4.276528 3.673138 4.351139 19 C 10.351949 8.950592 8.926299 8.920869 9.277186 20 C 7.385820 5.362747 5.287020 4.937540 5.489086 21 C 8.364058 6.396563 6.524341 6.143596 6.775147 22 C 9.235730 7.470980 7.588857 7.340815 7.892292 23 C 9.235514 7.660061 7.623384 7.539378 7.942149 24 C 8.358887 6.822812 6.598854 6.600132 6.884986 25 C 7.391418 5.631100 5.347235 5.240379 5.574358 26 C 3.312013 2.515357 1.525467 2.537235 2.998611 27 C 3.731076 3.582971 2.536059 3.621109 3.663299 28 C 4.390909 4.718160 3.805955 4.763975 4.653399 29 C 4.696757 5.075497 4.348072 5.118545 5.093795 30 C 4.365318 4.385767 3.844213 4.417134 4.636446 31 C 3.675480 3.103686 2.557340 3.122549 3.616542 32 H 3.130745 4.462274 5.222122 6.634956 7.636026 33 H 1.080389 2.862034 3.592731 4.875958 5.919963 34 H 4.384502 2.659766 1.930753 2.487761 3.083553 35 H 4.915111 2.739741 2.163999 1.091829 2.153636 36 H 8.160497 5.769466 5.885366 4.952578 5.662269 37 H 8.606044 6.548438 6.812643 6.305935 7.047803 38 H 10.068651 8.329381 8.548160 8.270008 8.869710 39 H 8.607393 7.279310 6.940845 7.076519 7.227969 40 H 6.849061 5.148733 4.635091 4.618608 4.803496 41 H 4.020859 3.828562 2.732591 3.865132 3.816869 42 H 5.526929 6.122383 5.430866 6.168567 6.056902 43 H 5.009374 5.062147 4.689651 5.088549 5.347404 44 H 2.724508 1.089772 2.184636 2.815745 4.227356 45 H 3.298822 1.089333 2.176865 2.736189 4.181813 46 H 6.072226 4.220914 2.782429 2.168840 1.091215 47 H 6.848102 4.711701 3.512103 2.171720 1.091911 48 H 5.883378 4.244958 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738005 6.606034 5.700285 0.000000 20 C 3.598217 2.533295 1.473643 4.226724 0.000000 21 C 4.717864 3.027456 2.501069 3.716758 1.398980 22 C 5.973238 4.402496 3.771875 2.452088 2.418960 23 C 6.320297 5.196800 4.266119 1.434176 2.792549 24 C 5.541838 4.933555 3.763099 2.452553 2.418762 25 C 4.160341 3.753877 2.487029 3.717968 1.398167 26 C 3.869715 6.254577 5.763595 10.293905 6.770147 27 C 4.878028 7.244883 6.564953 10.538147 7.382446 28 C 6.127617 8.532010 7.913573 11.874391 8.759864 29 C 6.575957 8.988994 8.555623 12.916954 9.552391 30 C 5.869605 8.217455 7.963348 12.727861 9.094801 31 C 4.530670 6.859864 6.611976 11.483299 7.765742 32 H 6.776122 7.968642 7.066467 8.861462 7.144912 33 H 5.741009 7.650157 7.229981 11.269672 8.082861 34 H 2.448338 4.198278 3.183714 7.098952 3.787543 35 H 2.120209 4.266229 4.331741 9.798995 5.703154 36 H 3.489826 1.079255 2.204844 6.597071 2.932506 37 H 4.820739 2.742275 2.723915 4.581858 2.158092 38 H 6.859422 5.066806 4.644552 2.672308 3.401577 39 H 6.183859 5.870730 4.631891 2.673249 3.401376 40 H 3.783048 4.021849 2.686340 4.590883 2.147741 41 H 4.900825 7.148293 6.294737 9.783839 6.925970 42 H 7.639238 10.054333 9.631253 13.935250 10.622329 43 H 6.509878 8.772611 8.658955 13.615408 9.865338 44 H 3.390291 5.162754 5.012887 9.863204 6.125585 45 H 2.567135 3.953415 3.546063 8.109779 4.479569 46 H 2.769494 4.793361 4.199241 8.596871 5.102581 47 H 2.685397 4.465270 4.391485 9.444829 5.586443 48 H 3.436861 5.699096 5.407458 10.257642 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034621 9.074364 9.030410 7.929615 6.722177 27 C 8.706932 9.614769 9.372741 8.158669 7.075339 28 C 10.087054 10.996361 10.732085 9.497198 8.436738 29 C 10.841963 11.850236 11.712331 10.532913 9.391945 30 C 10.318011 11.425056 11.449086 10.364570 9.136104 31 C 8.964121 10.093795 10.177023 9.143573 7.884605 32 H 7.911758 8.349715 8.073732 7.316555 6.821287 33 H 9.087950 10.044864 10.102619 9.209381 8.161408 34 H 5.111352 6.001116 5.843999 4.730825 3.544377 35 H 6.797349 8.065866 8.394497 7.543126 6.170677 36 H 2.929061 4.246118 5.260301 5.270814 4.274894 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867487 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867026 3.388491 2.140878 1.082823 41 H 8.269380 9.062973 8.689316 7.422385 6.439945 42 H 11.918776 12.916365 12.750178 11.550389 10.430800 43 H 11.041119 12.200258 12.307981 11.270248 10.009311 44 H 7.080214 8.232711 8.543671 7.774535 6.545515 45 H 5.411026 6.505211 6.800827 6.088197 4.905722 46 H 6.455758 7.444907 7.324901 6.171388 4.940107 47 H 6.781049 7.939141 8.094392 7.132343 5.818842 48 H 7.837397 8.942190 8.944731 7.837495 6.554500 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634967 5.624262 6.445970 7.207780 7.217099 33 H 3.157180 3.669781 4.074551 4.071807 3.605444 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761569 4.036353 4.988118 5.044744 4.092801 36 H 7.308939 8.320420 9.602257 10.029063 9.213592 37 H 8.333529 9.146176 10.511896 11.152769 10.504708 38 H 10.049788 10.635862 12.019153 12.842954 12.371309 39 H 8.154109 8.199393 9.485665 10.614085 10.587017 40 H 5.908071 6.144735 7.484235 8.489261 8.325861 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736727 3.983708 4.915484 4.970143 4.035689 45 H 3.460783 4.488895 5.708138 6.128153 5.421876 46 H 3.319674 3.649499 4.729399 5.435582 5.219407 47 H 4.008632 4.724915 5.635378 5.959181 5.407617 48 H 2.672431 3.194763 3.928535 4.238828 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478600 0.000000 33 H 3.111020 4.160716 0.000000 34 H 4.435242 5.004071 4.964456 0.000000 35 H 2.826503 7.126599 4.787620 3.488940 0.000000 36 H 7.858769 8.777954 8.578478 5.238604 5.210595 37 H 9.129120 8.372720 9.263845 5.639289 6.806690 38 H 11.024723 9.102038 10.881057 7.023382 8.932367 39 H 9.441578 7.363980 9.483526 5.015645 8.082003 40 H 7.132737 6.461795 7.580593 2.761109 5.632123 41 H 3.363317 5.285612 4.228129 3.181218 4.520388 42 H 3.383823 7.987913 4.836195 6.933093 6.051101 43 H 2.132349 8.003749 4.109336 6.554703 4.561178 44 H 2.796556 5.157874 2.684918 3.642903 2.565380 45 H 4.097467 4.597684 3.787426 2.557331 3.027426 46 H 4.243300 7.408115 6.250083 2.659235 3.059987 47 H 4.430734 8.591761 6.841216 3.889461 2.515437 48 H 3.071875 7.889205 5.747770 3.759638 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316744 0.000000 38 H 4.708815 2.456550 0.000000 39 H 6.282369 4.951176 4.297158 0.000000 40 H 4.743940 4.291757 4.950672 2.470784 0.000000 41 H 8.224244 8.819922 10.106393 7.360437 5.463401 42 H 11.090377 12.235060 13.914243 11.590661 9.507917 43 H 9.719730 11.143889 13.114584 11.545641 9.241578 44 H 6.058439 7.090688 9.037127 8.289089 6.108347 45 H 4.861909 5.513489 7.321476 6.658238 4.598130 46 H 5.801122 6.886451 8.469189 6.398356 4.060867 47 H 5.352418 6.962311 8.867693 7.551785 5.161322 48 H 6.692319 8.111154 9.929698 8.105143 5.719202 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474236 5.969124 4.509663 0.000000 45 H 4.571742 7.185850 6.067305 1.770541 0.000000 46 H 3.490889 6.389661 6.052988 4.763494 4.409060 47 H 4.893820 6.872696 5.986168 4.913108 4.827659 48 H 3.557316 5.134215 4.548551 4.419579 4.743743 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301523 0.0724437 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4747181473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000021 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2409 2231. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000006 0.000000362 -0.000000029 2 9 0.000000285 0.000000819 0.000000450 3 9 -0.000000085 0.000000597 0.000000093 4 8 -0.000000071 0.000000076 -0.000000041 5 7 0.000000432 0.000000021 0.000000470 6 7 0.000000356 -0.000000384 0.000000232 7 7 0.000000734 -0.000000335 0.000000494 8 7 -0.000000088 -0.000000090 -0.000000019 9 7 -0.000000495 -0.000001643 -0.000000834 10 6 0.000000513 -0.000000376 0.000000668 11 6 0.000000554 -0.000000099 0.000000498 12 6 0.000000270 0.000000133 0.000000400 13 6 0.000000145 0.000000360 0.000000088 14 6 -0.000000081 0.000000421 0.000000046 15 6 -0.000000259 0.000000627 -0.000000171 16 6 -0.000000269 0.000000276 -0.000000041 17 6 -0.000000156 -0.000000086 -0.000000126 18 6 -0.000000129 -0.000000106 -0.000000365 19 6 -0.000000399 -0.000001437 -0.000000712 20 6 -0.000000240 -0.000000525 -0.000000258 21 6 -0.000000175 -0.000000665 -0.000000359 22 6 -0.000000201 -0.000000987 -0.000000478 23 6 -0.000000448 -0.000001056 -0.000000597 24 6 -0.000000424 -0.000000937 -0.000000618 25 6 -0.000000342 -0.000000679 -0.000000466 26 6 0.000000110 0.000000471 0.000000208 27 6 -0.000000023 0.000000449 0.000000112 28 6 0.000000082 0.000000626 0.000000156 29 6 0.000000152 0.000000908 0.000000342 30 6 0.000000229 0.000000967 0.000000421 31 6 0.000000203 0.000000766 0.000000404 32 1 0.000000575 -0.000000698 0.000000428 33 1 0.000000628 0.000000213 0.000000623 34 1 -0.000000093 -0.000000078 -0.000000102 35 1 0.000000014 0.000000641 0.000000148 36 1 -0.000000112 -0.000000080 -0.000000146 37 1 -0.000000109 -0.000000559 -0.000000250 38 1 -0.000000211 -0.000001104 -0.000000469 39 1 -0.000000491 -0.000001030 -0.000000684 40 1 -0.000000392 -0.000000486 -0.000000473 41 1 -0.000000079 0.000000241 -0.000000033 42 1 0.000000161 0.000001054 0.000000383 43 1 0.000000319 0.000001164 0.000000550 44 1 0.000000417 0.000000314 0.000000472 45 1 0.000000312 -0.000000042 0.000000267 46 1 -0.000000415 0.000000445 -0.000000316 47 1 -0.000000410 0.000000727 -0.000000245 48 1 -0.000000287 0.000000802 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001643 RMS 0.000000491 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 0.000000057 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= 1.27D-11 DEPred=-2.78D-11 R=-4.59D-01 Trust test=-4.59D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-9.81079810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42686 0.57314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 -0.00000 -0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 -0.00000 0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.530985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977012 7.926760 6.671595 2 9 0 -1.995460 10.816304 2.821828 3 9 0 2.361777 9.384829 -0.060053 4 8 0 1.085298 8.420428 4.463549 5 7 0 1.126592 11.194108 5.091338 6 7 0 2.136272 10.915673 5.946880 7 7 0 2.712301 12.610448 4.572605 8 7 0 -0.491014 7.381824 6.489714 9 7 0 3.766931 4.254424 11.993181 10 6 0 3.059204 11.788197 5.596738 11 6 0 1.491613 12.203755 4.282789 12 6 0 -0.102503 10.427929 5.113352 13 6 0 -0.055451 9.191597 4.176693 14 6 0 -1.349966 8.337170 4.372016 15 6 0 -1.364806 7.114931 3.443280 16 6 0 -1.476351 7.878741 5.801886 17 6 0 -2.193034 7.230512 8.033382 18 6 0 -0.873616 7.014393 7.765435 19 6 0 2.984402 4.723165 11.281003 20 6 0 0.121734 6.432063 8.682929 21 6 0 -0.114332 6.373235 10.060593 22 6 0 0.817858 5.811660 10.914941 23 6 0 2.013765 5.303431 10.398951 24 6 0 2.264830 5.364348 9.025761 25 6 0 1.323517 5.925093 8.179372 26 6 0 0.066500 9.650688 2.727068 27 6 0 1.175791 9.299301 1.962187 28 6 0 1.278320 9.739978 0.654531 29 6 0 0.313161 10.529157 0.055918 30 6 0 -0.798741 10.887130 0.807619 31 6 0 -0.898467 10.445641 2.113520 32 1 0 4.014135 11.838651 6.100796 33 1 0 0.844432 12.606706 3.517264 34 1 0 0.922083 7.982232 5.321103 35 1 0 -2.207820 8.970850 4.138293 36 1 0 -2.743228 7.005198 8.934111 37 1 0 -1.027570 6.784295 10.475244 38 1 0 0.628385 5.772057 11.981174 39 1 0 3.192628 4.970596 8.627387 40 1 0 1.512964 5.967304 7.114086 41 1 0 1.952786 8.684012 2.394449 42 1 0 0.432511 10.852800 -0.970792 43 1 0 -1.588967 11.502887 0.395279 44 1 0 -0.928840 11.082232 4.836484 45 1 0 -0.243723 10.104458 6.143919 46 1 0 -0.480498 6.499499 3.616465 47 1 0 -2.253839 6.508286 3.627323 48 1 0 -1.373915 7.424032 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912598 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649897 4.233975 4.798171 0.000000 5 N 5.478353 3.878224 5.597857 2.844139 0.000000 6 N 5.966950 5.181412 6.203030 3.087243 1.352380 7 N 7.662309 5.333591 5.655883 4.496143 2.188510 8 N 2.551514 5.245227 7.419561 2.769260 4.370998 9 N 9.342703 12.664009 13.174823 9.013440 10.137359 10 C 7.245821 5.847593 6.185618 4.064763 2.084073 11 C 6.630814 4.027296 5.250125 3.809374 1.344015 12 C 4.116646 2.997534 5.824504 2.421400 1.448513 13 C 4.044733 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994304 5.875190 2.438405 3.848748 15 C 3.698687 3.805797 5.595820 2.957749 5.055972 16 C 1.735132 4.216574 7.166719 2.940513 4.274559 17 C 1.718676 6.329079 9.533682 4.990699 5.948584 18 C 2.540310 6.336585 8.793463 4.088610 5.349921 19 C 8.188292 11.553485 12.277554 7.984612 9.145301 20 C 3.985199 7.619487 9.496123 4.762900 6.048664 21 C 4.700391 8.699380 10.845657 6.079227 7.033790 22 C 6.072946 9.922686 11.644814 6.964025 7.936020 23 C 6.758912 10.192078 11.232528 6.768066 7.978591 24 C 6.291658 9.293152 9.936079 5.616466 7.124702 25 C 4.977410 7.977646 8.996437 4.482274 6.110422 26 C 5.272019 2.370511 3.620362 2.359418 3.015910 27 C 6.427143 3.618994 2.345918 2.652814 3.658456 28 C 7.589510 4.071031 1.345600 4.035726 4.671484 29 C 7.833574 3.614200 2.349418 4.946731 5.143858 30 C 6.920612 2.343969 3.605362 4.795836 4.706526 31 C 5.607242 1.357382 4.059424 3.682316 3.678106 32 H 8.031491 6.921854 6.834295 4.789876 3.126075 33 H 6.815800 3.428434 5.047774 4.298651 2.133718 34 H 4.126724 4.773929 5.744287 0.976756 3.226572 35 H 2.845944 2.276814 6.219220 3.354606 4.119403 36 H 2.454162 7.241802 10.612196 6.053628 6.876728 37 H 4.424172 8.704521 11.368506 6.578877 7.285143 38 H 6.770027 10.780660 12.690466 7.983566 8.781612 39 H 7.115370 9.736174 9.779948 5.803424 7.450118 40 H 4.918857 7.365142 7.991760 3.636765 5.617854 41 H 6.570412 4.507546 2.585150 2.259023 3.775763 42 H 8.865249 4.503370 2.589682 5.989543 6.111273 43 H 7.355780 2.554364 4.505760 5.762298 5.433468 44 H 4.185648 2.295046 6.138844 3.358725 2.074191 45 H 3.534357 3.822512 6.767257 2.725051 2.042800 46 H 4.195649 4.643422 5.469958 2.619015 5.176616 47 H 3.435496 4.390285 6.570780 3.937689 5.960502 48 H 4.593116 3.474837 4.882227 3.363343 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436822 6.424566 0.000000 9 N 9.142705 11.224987 7.628818 0.000000 10 C 1.317460 1.358414 5.728663 9.908233 0.000000 11 C 2.200894 1.318890 5.661479 11.305710 2.087221 12 C 2.438191 3.602626 3.365126 10.020815 3.475684 13 C 3.302976 4.416531 2.969016 10.004187 4.296504 14 C 4.613321 5.899420 2.476919 10.046571 5.731520 15 C 5.742055 6.935336 3.180488 10.373911 6.785917 16 C 4.721761 6.437779 1.300355 8.885933 5.991427 17 C 6.056137 8.061204 2.302755 7.749728 7.368565 18 C 5.252291 7.373521 1.381613 6.857546 6.554352 19 C 8.217016 10.357890 6.488716 1.157267 9.068139 20 C 5.625574 7.859913 2.467326 5.383989 6.844083 21 C 6.528521 8.775574 3.729653 4.825812 7.701892 22 C 7.243672 9.488817 4.874545 3.504942 8.308183 23 C 7.164720 9.371594 5.086823 2.591442 8.136730 24 C 6.349271 8.516854 4.253988 3.506254 7.324961 25 C 5.527249 7.722141 2.875679 4.827685 6.637665 26 C 4.031294 4.377951 4.429003 11.343443 4.664787 27 C 4.406014 4.487632 5.191672 11.523265 4.790805 28 C 5.488833 5.064307 6.537644 12.839371 5.638454 29 C 6.178718 5.521603 7.207366 13.921172 6.310834 30 C 5.918371 5.428845 6.683417 13.782414 6.215411 31 C 4.911743 4.875565 5.357618 12.558057 5.440444 32 H 2.098082 2.150770 6.349089 9.607383 1.080977 33 H 3.229779 2.145388 6.157781 12.253276 3.146329 34 H 3.235881 5.018517 1.929504 8.155142 4.373629 35 H 5.091606 6.135381 3.316867 10.938079 6.148663 36 H 6.929999 8.955689 3.345055 7.701093 8.226989 37 H 6.898134 9.097903 4.065635 5.629531 8.095713 38 H 8.071135 10.295300 5.830998 3.486233 9.102958 39 H 6.606432 8.662524 4.894168 3.488738 7.462058 40 H 5.122230 7.213106 2.531133 5.640912 6.210958 41 H 4.199255 4.553914 4.943586 10.726044 4.595083 42 H 7.124671 6.246280 8.280080 14.923857 7.134910 43 H 6.711371 6.097348 7.438468 14.687995 6.981553 44 H 3.264296 3.957649 4.076504 10.949317 4.120785 45 H 2.522156 4.181758 2.755624 9.193590 3.747495 46 H 5.637457 6.960738 3.005689 9.656624 6.664931 47 H 6.639162 7.924171 3.473312 10.550694 7.744965 48 H 6.092306 6.952000 4.187293 11.338680 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387885 1.551793 0.000000 14 C 4.799273 2.544999 1.563318 0.000000 15 C 5.895765 3.918993 2.562195 1.535135 0.000000 16 C 5.460972 2.976559 2.526618 1.506870 2.481707 17 C 7.237177 4.808366 4.825885 3.916766 4.665658 18 C 6.682261 4.390944 4.276527 3.673137 4.351137 19 C 10.351939 8.950600 8.926299 8.920867 9.277179 20 C 7.385812 5.362751 5.287020 4.937539 5.489083 21 C 8.364032 6.396551 6.524332 6.143592 6.775147 22 C 9.235705 7.470973 7.588849 7.340812 7.892290 23 C 9.235505 7.660067 7.623384 7.539377 7.942143 24 C 8.358895 6.822834 6.598863 6.600133 6.884975 25 C 7.391428 5.631123 5.347246 5.240380 5.574348 26 C 3.312004 2.515357 1.525467 2.537235 2.998610 27 C 3.731058 3.582971 2.536059 3.621109 3.663297 28 C 4.390894 4.718160 3.805955 4.763975 4.653398 29 C 4.696751 5.075496 4.348072 5.118545 5.093794 30 C 4.365322 4.385767 3.844212 4.417134 4.636445 31 C 3.675484 3.103686 2.557339 3.122549 3.616541 32 H 3.130745 4.462273 5.222126 6.634955 7.636028 33 H 1.080389 2.862036 3.592716 4.875954 5.919949 34 H 4.384486 2.659769 1.930754 2.487760 3.083552 35 H 4.915116 2.739741 2.163999 1.091829 2.153636 36 H 8.160494 5.769464 5.885364 4.952579 5.662271 37 H 8.606005 6.548412 6.812625 6.305929 7.047806 38 H 10.068616 8.329365 8.548147 8.270004 8.869710 39 H 8.607413 7.279341 6.940861 7.076522 7.227956 40 H 6.849089 5.148771 4.635113 4.618612 4.803480 41 H 4.020833 3.828563 2.732591 3.865132 3.816868 42 H 5.526925 6.122382 5.430866 6.168567 6.056901 43 H 5.009384 5.062146 4.689651 5.088549 5.347403 44 H 2.724515 1.089772 2.184636 2.815750 4.227359 45 H 3.298825 1.089333 2.176865 2.736187 4.181812 46 H 6.072212 4.220914 2.782429 2.168840 1.091215 47 H 6.848096 4.711702 3.512103 2.171720 1.091911 48 H 5.883370 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027459 2.501069 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933552 3.763099 2.452553 2.418762 25 C 4.160342 3.753874 2.487029 3.717968 1.398167 26 C 3.869715 6.254576 5.763594 10.293903 6.770146 27 C 4.878027 7.244881 6.564950 10.538142 7.382443 28 C 6.127616 8.532008 7.913570 11.874385 8.759860 29 C 6.575957 8.988994 8.555621 12.916950 9.552389 30 C 5.869605 8.217455 7.963347 12.727859 9.094800 31 C 4.530670 6.859864 6.611976 11.483299 7.765742 32 H 6.776111 7.968613 7.066442 8.861436 7.144885 33 H 5.741009 7.650163 7.229980 11.269664 8.082858 34 H 2.448336 4.198274 3.183710 7.098950 3.787539 35 H 2.120209 4.266230 4.331741 9.798995 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820735 2.742281 2.723915 4.581858 2.158092 38 H 6.859420 5.066810 4.644552 2.672308 3.401577 39 H 6.183861 5.870726 4.631890 2.673248 3.401376 40 H 3.783050 4.021844 2.686339 4.590883 2.147741 41 H 4.900823 7.148291 6.294733 9.783832 6.925965 42 H 7.639238 10.054333 9.631251 13.935245 10.622326 43 H 6.509879 8.772612 8.658955 13.615408 9.865338 44 H 3.390299 5.162761 5.012896 9.863216 6.125595 45 H 2.567134 3.953410 3.546065 8.109793 4.479577 46 H 2.769494 4.793362 4.199239 8.596862 5.102576 47 H 2.685397 4.465273 4.391483 9.444821 5.586439 48 H 3.436861 5.699098 5.407456 10.257634 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421325 1.397282 0.000000 25 C 2.409820 2.784222 2.406125 1.384514 0.000000 26 C 8.034611 9.074356 9.030408 7.929621 6.722185 27 C 8.706920 9.614757 9.372736 8.158673 7.075344 28 C 10.087042 10.996349 10.732080 9.497200 8.436742 29 C 10.841953 11.850226 11.712327 10.532917 9.391950 30 C 10.318003 11.425048 11.449084 10.364576 9.136111 31 C 8.964113 10.093788 10.177023 9.143580 7.884613 32 H 7.911700 8.349658 8.073705 7.316562 6.821295 33 H 9.087933 10.044848 10.102612 9.209387 8.161417 34 H 5.111339 6.001105 5.843996 4.730833 3.544386 35 H 6.797346 8.065863 8.394497 7.543128 6.170680 36 H 2.929066 4.246122 5.260299 5.270809 4.274889 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269366 9.062960 8.689309 7.422387 6.439949 42 H 11.918766 12.916355 12.750173 11.550392 10.430805 43 H 11.041113 12.200252 12.307981 11.270254 10.009319 44 H 7.080211 8.232710 8.543683 7.774559 6.545540 45 H 5.411016 6.505206 6.800839 6.088225 4.905752 46 H 6.455757 7.444904 7.324892 6.171375 4.940094 47 H 6.781053 7.939142 8.094385 7.132327 5.818826 48 H 7.837396 8.942187 8.944725 7.837485 6.554491 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634984 5.624285 6.445999 7.207810 7.217125 33 H 3.157156 3.669740 4.074510 4.071778 3.605432 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761570 4.036353 4.988119 5.044745 4.092802 36 H 7.308938 8.320418 9.602256 10.029063 9.213593 37 H 8.333512 9.146158 10.511878 11.152753 10.504693 38 H 10.049775 10.635846 12.019137 12.842940 12.371297 39 H 8.154122 8.199403 9.485674 10.614095 10.587028 40 H 5.908088 6.144750 7.484248 8.489273 8.325875 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736724 3.983705 4.915479 4.970138 4.035684 45 H 3.460783 4.488896 5.708138 6.128152 5.421874 46 H 3.319673 3.649497 4.729397 5.435581 5.219406 47 H 4.008631 4.724914 5.635377 5.959180 5.407616 48 H 2.672430 3.194763 3.928534 4.238827 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478619 0.000000 33 H 3.111012 4.160716 0.000000 34 H 4.435242 5.004065 4.964435 0.000000 35 H 2.826504 7.126600 4.787627 3.488939 0.000000 36 H 7.858770 8.777920 8.578486 5.238600 5.210597 37 H 9.129105 8.372639 9.263819 5.639270 6.806684 38 H 11.024712 9.101962 10.881033 7.023367 8.932364 39 H 9.441591 7.364015 9.483541 5.015660 8.082007 40 H 7.132753 6.461836 7.580615 2.761135 5.632128 41 H 3.363317 5.285633 4.228084 3.181217 4.520388 42 H 3.383823 7.987947 4.836167 6.933093 6.051102 43 H 2.132349 8.003775 4.109336 6.554703 4.561179 44 H 2.796553 5.157873 2.684931 3.642907 2.565385 45 H 4.097465 4.597678 3.787432 2.557337 3.027421 46 H 4.243298 7.408116 6.250061 2.659234 3.059987 47 H 4.430734 8.591761 6.841208 3.889459 2.515437 48 H 3.071874 7.889214 5.747753 3.759637 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316758 0.000000 38 H 4.708822 2.456550 0.000000 39 H 6.282362 4.951177 4.297158 0.000000 40 H 4.743932 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819903 10.106375 7.360447 5.463416 42 H 11.090377 12.235044 13.914228 11.590669 9.507928 43 H 9.719732 11.143876 13.114574 11.545652 9.241592 44 H 6.058445 7.090672 9.037119 8.289122 6.108385 45 H 4.861903 5.513462 7.321463 6.658277 4.598175 46 H 5.801124 6.886454 8.469189 6.398339 4.060847 47 H 5.352422 6.962322 8.867698 7.551764 5.161297 48 H 6.692322 8.111155 9.929697 8.105132 5.719189 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474233 5.969118 4.509659 0.000000 45 H 4.571744 7.185849 6.067302 1.770541 0.000000 46 H 3.490887 6.389659 6.052986 4.763497 4.409061 47 H 4.893818 6.872695 5.986168 4.913113 4.827657 48 H 3.557316 5.134214 4.548550 4.419580 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750067890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000011 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3114 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2362 79. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 0.000000336 0.000000030 2 9 0.000000308 0.000000823 0.000000462 3 9 -0.000000068 0.000000582 0.000000087 4 8 -0.000000032 0.000000041 -0.000000053 5 7 0.000000455 0.000000134 0.000000251 6 7 0.000000550 -0.000000553 0.000000423 7 7 0.000000370 -0.000000271 0.000000563 8 7 -0.000000143 -0.000000026 -0.000000131 9 7 -0.000000607 -0.000001577 -0.000000931 10 6 0.000000571 -0.000000478 0.000000465 11 6 0.000000675 0.000000109 0.000000559 12 6 0.000000237 0.000000073 0.000000338 13 6 0.000000073 0.000000202 0.000000163 14 6 -0.000000067 0.000000484 0.000000017 15 6 -0.000000310 0.000000627 -0.000000166 16 6 -0.000000065 0.000000233 -0.000000013 17 6 -0.000000160 -0.000000025 -0.000000127 18 6 -0.000000141 -0.000000176 -0.000000273 19 6 -0.000000070 -0.000001632 -0.000000406 20 6 -0.000000241 -0.000000515 -0.000000274 21 6 -0.000000233 -0.000000688 -0.000000416 22 6 -0.000000491 -0.000000922 -0.000000422 23 6 -0.000000441 -0.000001049 -0.000000680 24 6 -0.000000350 -0.000000872 -0.000000793 25 6 -0.000000393 -0.000000571 -0.000000496 26 6 0.000000079 0.000000514 0.000000217 27 6 0.000000071 0.000000415 0.000000055 28 6 0.000000041 0.000000653 0.000000142 29 6 0.000000145 0.000000899 0.000000349 30 6 0.000000262 0.000000962 0.000000421 31 6 0.000000126 0.000000825 0.000000331 32 1 0.000000594 -0.000000736 0.000000428 33 1 0.000000648 0.000000215 0.000000748 34 1 -0.000000109 -0.000000069 -0.000000106 35 1 0.000000026 0.000000653 0.000000157 36 1 -0.000000126 -0.000000066 -0.000000158 37 1 -0.000000105 -0.000000655 -0.000000248 38 1 -0.000000231 -0.000001180 -0.000000423 39 1 -0.000000425 -0.000000987 -0.000000674 40 1 -0.000000345 -0.000000444 -0.000000445 41 1 -0.000000084 0.000000232 -0.000000022 42 1 0.000000165 0.000001051 0.000000394 43 1 0.000000330 0.000001162 0.000000572 44 1 0.000000389 0.000000325 0.000000454 45 1 0.000000281 -0.000000031 0.000000321 46 1 -0.000000389 0.000000439 -0.000000306 47 1 -0.000000397 0.000000735 -0.000000247 48 1 -0.000000287 0.000000797 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001632 RMS 0.000000495 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 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -3.14D-11 DEPred=-3.53D-11 R= 8.89D-01 Trust test= 8.89D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-9.36540958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56308 0.43692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 -0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 0.00000 2.65794 R6 1.84580 0.00000 -0.00000 0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 0.00000 2.53982 R9 2.73729 0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 -0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 -0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 -0.00000 0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 -0.00000 0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 0.00000 0.00000 -0.00000 0.00000 2.57681 R30 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 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-0.00030 D98 -3.13435 -0.00000 0.00000 -0.00000 0.00000 -3.13435 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.12619 -0.00000 -0.00000 -0.00000 -0.00000 -3.12619 D102 0.01442 -0.00000 -0.00000 -0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D104 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 -0.00000 0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 D112 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D117 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 -0.00000 0.00000 0.00000 3.13835 D122 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 -0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 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 0.000013 0.000004 NO Predicted change in Energy=-1.815074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977016 7.926747 6.671590 2 9 0 -1.995455 10.816313 2.821835 3 9 0 2.361768 9.384822 -0.060059 4 8 0 1.085297 8.420421 4.463545 5 7 0 1.126600 11.194103 5.091336 6 7 0 2.136285 10.915661 5.946870 7 7 0 2.712307 12.610444 4.572601 8 7 0 -0.491015 7.381825 6.489714 9 7 0 3.766934 4.254443 11.993190 10 6 0 3.059216 11.788187 5.596728 11 6 0 1.491617 12.203753 4.282791 12 6 0 -0.102495 10.427925 5.113354 13 6 0 -0.055450 9.191594 4.176693 14 6 0 -1.349967 8.337171 4.372017 15 6 0 -1.364814 7.114935 3.443278 16 6 0 -1.476353 7.878739 5.801885 17 6 0 -2.193039 7.230499 8.033378 18 6 0 -0.873619 7.014388 7.765433 19 6 0 2.984404 4.723179 11.281010 20 6 0 0.121732 6.432063 8.682929 21 6 0 -0.114344 6.373219 10.060591 22 6 0 0.817848 5.811649 10.914941 23 6 0 2.013766 5.303441 10.398956 24 6 0 2.264840 5.364374 9.025768 25 6 0 1.323526 5.925113 8.179377 26 6 0 0.066500 9.650687 2.727068 27 6 0 1.175788 9.299297 1.962184 28 6 0 1.278315 9.739975 0.654529 29 6 0 0.313158 10.529160 0.055919 30 6 0 -0.798740 10.887136 0.807623 31 6 0 -0.898465 10.445646 2.113524 32 1 0 4.014150 11.838637 6.100780 33 1 0 0.844431 12.606709 3.517273 34 1 0 0.922083 7.982227 5.321100 35 1 0 -2.207820 8.970855 4.138296 36 1 0 -2.743234 7.005181 8.934104 37 1 0 -1.027590 6.784263 10.475239 38 1 0 0.628367 5.772033 11.981173 39 1 0 3.192647 4.970638 8.627398 40 1 0 1.512981 5.967336 7.114093 41 1 0 1.952780 8.684003 2.394443 42 1 0 0.432506 10.852804 -0.970791 43 1 0 -1.588965 11.502898 0.395286 44 1 0 -0.928833 11.082230 4.836491 45 1 0 -0.243713 10.104452 6.143922 46 1 0 -0.480508 6.499499 3.616459 47 1 0 -2.253849 6.508293 3.627321 48 1 0 -1.373924 7.424038 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912603 0.000000 3 F 8.714568 5.416629 0.000000 4 O 4.649900 4.233975 4.798171 0.000000 5 N 5.478365 3.878220 5.597857 2.844141 0.000000 6 N 5.966966 5.181409 6.203024 3.087241 1.352380 7 N 7.662322 5.333584 5.655887 4.496149 2.188510 8 N 2.551514 5.245225 7.419562 2.769260 4.370995 9 N 9.342703 12.664004 13.174828 9.013440 10.137348 10 C 7.245837 5.847587 6.185615 4.064765 2.084073 11 C 6.630824 4.027290 5.250132 3.809380 1.344015 12 C 4.116657 2.997533 5.824505 2.421400 1.448513 13 C 4.044737 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994304 5.875189 2.438405 3.848748 15 C 3.698680 3.805798 5.595817 2.957749 5.055972 16 C 1.735132 4.216575 7.166718 2.940514 4.274562 17 C 1.718676 6.329082 9.533682 4.990702 5.948594 18 C 2.540310 6.336585 8.793464 4.088611 5.349924 19 C 8.188292 11.553480 12.277558 7.984612 9.145291 20 C 3.985199 7.619485 9.496125 4.762901 6.048663 21 C 4.700390 8.699382 10.845664 6.079234 7.033801 22 C 6.072945 9.922686 11.644822 6.964031 7.936026 23 C 6.758913 10.192074 11.232532 6.768066 7.978583 24 C 6.291659 9.293145 9.936078 5.616460 7.124681 25 C 4.977411 7.977639 8.996435 4.482267 6.110403 26 C 5.272022 2.370511 3.620362 2.359419 3.015909 27 C 6.427144 3.618994 2.345918 2.652814 3.658456 28 C 7.589511 4.071031 1.345600 4.035726 4.671484 29 C 7.833575 3.614200 2.349418 4.946731 5.143856 30 C 6.920614 2.343969 3.605362 4.795836 4.706523 31 C 5.607245 1.357382 4.059424 3.682316 3.678103 32 H 8.031508 6.921848 6.834289 4.789877 3.126075 33 H 6.815807 3.428427 5.047789 4.298658 2.133718 34 H 4.126727 4.773929 5.744288 0.976756 3.226571 35 H 2.845945 2.276814 6.219219 3.354606 4.119402 36 H 2.454162 7.241805 10.612196 6.053631 6.876740 37 H 4.424170 8.704527 11.368516 6.578888 7.285166 38 H 6.770026 10.780662 12.690476 7.983575 8.781625 39 H 7.115371 9.736163 9.779943 5.803412 7.450087 40 H 4.918859 7.365132 7.991752 3.636749 5.617822 41 H 6.570412 4.507546 2.585150 2.259023 3.775765 42 H 8.865249 4.503370 2.589682 5.989543 6.111271 43 H 7.355782 2.554364 4.505760 5.762298 5.433464 44 H 4.185656 2.295046 6.138848 3.358726 2.074191 45 H 3.534372 3.822513 6.767257 2.725049 2.042800 46 H 4.195642 4.643423 5.469955 2.619014 5.176617 47 H 3.435485 4.390286 6.570777 3.937689 5.960502 48 H 4.593110 3.474838 4.882223 3.363343 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436822 6.424566 0.000000 9 N 9.142693 11.224978 7.628819 0.000000 10 C 1.317460 1.358414 5.728664 9.908223 0.000000 11 C 2.200894 1.318890 5.661478 11.305700 2.087221 12 C 2.438191 3.602626 3.365121 10.020803 3.475685 13 C 3.302975 4.416533 2.969015 10.004185 4.296504 14 C 4.613321 5.899421 2.476919 10.046573 5.731520 15 C 5.742055 6.935338 3.180492 10.373921 6.785917 16 C 4.721766 6.437782 1.300355 8.885934 5.991432 17 C 6.056153 8.061216 2.302755 7.749729 7.368580 18 C 5.252297 7.373526 1.381613 6.857547 6.554360 19 C 8.217006 10.357883 6.488717 1.157267 9.068131 20 C 5.625575 7.859915 2.467326 5.383990 6.844086 21 C 6.528538 8.775589 3.729655 4.825812 7.701911 22 C 7.243684 9.488829 4.874546 3.504942 8.308197 23 C 7.164712 9.371589 5.086824 2.591443 8.136725 24 C 6.349247 8.516834 4.253988 3.506255 7.324939 25 C 5.527227 7.722124 2.875678 4.827686 6.637645 26 C 4.031290 4.377950 4.429003 11.343442 4.664783 27 C 4.406009 4.487635 5.191673 11.523267 4.790803 28 C 5.488827 5.064308 6.537644 12.839374 5.638449 29 C 6.178712 5.521601 7.207366 13.921173 6.310828 30 C 5.918365 5.428840 6.683417 13.782413 6.215404 31 C 4.911738 4.875560 5.357617 12.558055 5.440438 32 H 2.098082 2.150770 6.349091 9.607373 1.080977 33 H 3.229779 2.145388 6.157779 12.253266 3.146329 34 H 3.235879 5.018520 1.929504 8.155142 4.373630 35 H 5.091607 6.135379 3.316866 10.938079 6.148663 36 H 6.930017 8.955703 3.345055 7.701093 8.227008 37 H 6.898166 9.097932 4.065637 5.629531 8.095747 38 H 8.071155 10.295320 5.831000 3.486233 9.102982 39 H 6.606393 8.662490 4.894168 3.488739 7.462020 40 H 5.122191 7.213075 2.531131 5.640913 6.210921 41 H 4.199251 4.553920 4.943587 10.726047 4.595082 42 H 7.124664 6.246277 8.280080 14.923859 7.134903 43 H 6.711365 6.097340 7.438467 14.687992 6.981545 44 H 3.264297 3.957647 4.076497 10.949303 4.120785 45 H 2.522158 4.181758 2.755617 9.193575 3.747496 46 H 5.637456 6.960741 3.005695 9.656637 6.664933 47 H 6.639163 7.924172 3.473318 10.550707 7.744966 48 H 6.092304 6.952000 4.187297 11.338691 6.995585 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387887 1.551793 0.000000 14 C 4.799273 2.544999 1.563318 0.000000 15 C 5.895766 3.918993 2.562195 1.535135 0.000000 16 C 5.460974 2.976560 2.526619 1.506870 2.481707 17 C 7.237185 4.808372 4.825888 3.916766 4.665654 18 C 6.682264 4.390944 4.276527 3.673137 4.351139 19 C 10.351931 8.950589 8.926297 8.920869 9.277189 20 C 7.385811 5.362747 5.287019 4.937540 5.489087 21 C 8.364043 6.396556 6.524336 6.143594 6.775149 22 C 9.235712 7.470973 7.588852 7.340813 7.892295 23 C 9.235498 7.660058 7.623382 7.539378 7.942152 24 C 8.358877 6.822815 6.598856 6.600133 6.884987 25 C 7.391411 5.631105 5.347238 5.240380 5.574359 26 C 3.312006 2.515357 1.525467 2.537235 2.998609 27 C 3.731063 3.582972 2.536059 3.621108 3.663295 28 C 4.390898 4.718161 3.805955 4.763974 4.653395 29 C 4.696752 5.075497 4.348072 5.118544 5.093792 30 C 4.365319 4.385767 3.844213 4.417134 4.636444 31 C 3.675480 3.103686 2.557340 3.122549 3.616541 32 H 3.130745 4.462274 5.222126 6.634956 7.636028 33 H 1.080389 2.862035 3.592719 4.875954 5.919952 34 H 4.384488 2.659766 1.930753 2.487761 3.083555 35 H 4.915114 2.739741 2.163999 1.091829 2.153636 36 H 8.160505 5.769472 5.885367 4.952578 5.662267 37 H 8.606027 6.548426 6.812635 6.305932 7.047804 38 H 10.068630 8.329371 8.548153 8.270006 8.869713 39 H 8.607384 7.279316 6.940849 7.076522 7.227971 40 H 6.849060 5.148745 4.635098 4.618611 4.803495 41 H 4.020842 3.828564 2.732591 3.865130 3.816865 42 H 5.526925 6.122383 5.430866 6.168566 6.056899 43 H 5.009379 5.062146 4.689651 5.088549 5.347403 44 H 2.724514 1.089772 2.184636 2.815748 4.227358 45 H 3.298825 1.089333 2.176865 2.736188 4.181813 46 H 6.072215 4.220914 2.782429 2.168840 1.091215 47 H 6.848097 4.711702 3.512103 2.171720 1.091911 48 H 5.883371 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738005 6.606034 5.700285 0.000000 20 C 3.598217 2.533295 1.473643 4.226724 0.000000 21 C 4.717863 3.027457 2.501069 3.716758 1.398980 22 C 5.973237 4.402497 3.771875 2.452088 2.418960 23 C 6.320297 5.196799 4.266119 1.434176 2.792549 24 C 5.541839 4.933553 3.763099 2.452554 2.418762 25 C 4.160342 3.753875 2.487029 3.717968 1.398167 26 C 3.869715 6.254578 5.763594 10.293902 6.770146 27 C 4.878027 7.244882 6.564951 10.538144 7.382444 28 C 6.127616 8.532009 7.913571 11.874388 8.759862 29 C 6.575957 8.988995 8.555622 12.916951 9.552390 30 C 5.869605 8.217456 7.963347 12.727858 9.094800 31 C 4.530671 6.859866 6.611976 11.483297 7.765741 32 H 6.776116 7.968630 7.066451 8.861428 7.144890 33 H 5.741010 7.650168 7.229980 11.269656 8.082856 34 H 2.448338 4.198277 3.183712 7.098950 3.787541 35 H 2.120209 4.266229 4.331740 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597070 2.932505 37 H 4.820737 2.742278 2.723915 4.581858 2.158092 38 H 6.859421 5.066808 4.644552 2.672308 3.401577 39 H 6.183861 5.870728 4.631891 2.673249 3.401377 40 H 3.783050 4.021846 2.686339 4.590884 2.147741 41 H 4.900823 7.148292 6.294734 9.783836 6.925967 42 H 7.639237 10.054334 9.631252 13.935247 10.622327 43 H 6.509879 8.772613 8.658956 13.615406 9.865337 44 H 3.390298 5.162764 5.012892 9.863203 6.125588 45 H 2.567136 3.953419 3.546065 8.109778 4.479570 46 H 2.769494 4.793359 4.199242 8.596875 5.102583 47 H 2.685396 4.465267 4.391485 9.444833 5.586445 48 H 3.436861 5.699095 5.407458 10.257644 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034616 9.074360 9.030408 7.929616 6.722179 27 C 8.706927 9.614763 9.372738 8.158669 7.075340 28 C 10.087049 10.996356 10.732082 9.497198 8.436739 29 C 10.841958 11.850231 11.712328 10.532913 9.391946 30 C 10.318006 11.425051 11.449083 10.364571 9.136106 31 C 8.964116 10.093790 10.177021 9.143574 7.884608 32 H 7.911723 8.349676 8.073701 7.316538 6.821275 33 H 9.087940 10.044852 10.102606 9.209370 8.161401 34 H 5.111346 6.001111 5.843996 4.730826 3.544379 35 H 6.797347 8.065864 8.394496 7.543127 6.170679 36 H 2.929063 4.246120 5.260300 5.270812 4.274891 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269374 9.062967 8.689312 7.422384 6.439945 42 H 11.918771 12.916360 12.750175 11.550389 10.430801 43 H 11.041115 12.200254 12.307979 11.270249 10.009314 44 H 7.080212 8.232707 8.543671 7.774540 6.545522 45 H 5.411019 6.505205 6.800826 6.088203 4.905730 46 H 6.455761 7.444911 7.324904 6.171390 4.940108 47 H 6.781053 7.939145 8.094396 7.132344 5.818842 48 H 7.837399 8.942192 8.944734 7.837497 6.554501 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634980 5.624280 6.445993 7.207802 7.217116 33 H 3.157161 3.669751 4.074521 4.071785 3.605433 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761570 4.036352 4.988118 5.044744 4.092801 36 H 7.308940 8.320419 9.602256 10.029064 9.213595 37 H 8.333521 9.146168 10.511888 11.152761 10.504701 38 H 10.049782 10.635855 12.019146 12.842947 12.371303 39 H 8.154112 8.199396 9.485667 10.614088 10.587020 40 H 5.908077 6.144740 7.484240 8.489265 8.325866 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736726 3.983707 4.915482 4.970140 4.035686 45 H 3.460783 4.488896 5.708139 6.128153 5.421875 46 H 3.319672 3.649495 4.729395 5.435579 5.219405 47 H 4.008630 4.724912 5.635375 5.959178 5.407616 48 H 2.672429 3.194760 3.928532 4.238825 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478612 0.000000 33 H 3.111012 4.160716 0.000000 34 H 4.435242 5.004066 4.964439 0.000000 35 H 2.826504 7.126600 4.787624 3.488939 0.000000 36 H 7.858772 8.777942 8.578492 5.238603 5.210596 37 H 9.129112 8.372678 9.263835 5.639281 6.806686 38 H 11.024717 9.101991 10.881043 7.023375 8.932364 39 H 9.441582 7.363971 9.483516 5.015649 8.082005 40 H 7.132743 6.461797 7.580590 2.761117 5.632126 41 H 3.363317 5.285630 4.228097 3.181218 4.520387 42 H 3.383823 7.987937 4.836174 6.933093 6.051101 43 H 2.132349 8.003766 4.109333 6.554703 4.561179 44 H 2.796554 5.157873 2.684928 3.642904 2.565383 45 H 4.097465 4.597679 3.787431 2.557333 3.027423 46 H 4.243298 7.408116 6.250065 2.659237 3.059987 47 H 4.430734 8.591762 6.841208 3.889461 2.515437 48 H 3.071873 7.889212 5.747755 3.759640 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316751 0.000000 38 H 4.708818 2.456550 0.000000 39 H 6.282365 4.951177 4.297159 0.000000 40 H 4.743936 4.291756 4.950672 2.470785 0.000000 41 H 8.224242 8.819914 10.106385 7.360440 5.463405 42 H 11.090378 12.235052 13.914236 11.590663 9.507921 43 H 9.719733 11.143882 13.114578 11.545644 9.241584 44 H 6.058450 7.090681 9.037120 8.289097 6.108360 45 H 4.861914 5.513477 7.321467 6.658248 4.598144 46 H 5.801120 6.886454 8.469193 6.398358 4.060866 47 H 5.352414 6.962316 8.867699 7.551785 5.161319 48 H 6.692317 8.111154 9.929700 8.105146 5.719202 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474236 5.969121 4.509660 0.000000 45 H 4.571744 7.185850 6.067303 1.770541 0.000000 46 H 3.490884 6.389657 6.052986 4.763496 4.409061 47 H 4.893816 6.872693 5.986168 4.913111 4.827658 48 H 3.557313 5.134212 4.548550 4.419580 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724438 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4749410207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000000 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2748 361. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2944 928. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000000347 -0.000000005 2 9 0.000000284 0.000000828 0.000000451 3 9 -0.000000011 0.000000582 0.000000047 4 8 -0.000000072 0.000000019 -0.000000028 5 7 0.000000425 -0.000000242 0.000000446 6 7 0.000000279 -0.000000138 0.000000344 7 7 0.000000843 -0.000000165 0.000000597 8 7 -0.000000184 -0.000000020 -0.000000166 9 7 -0.000000469 -0.000001673 -0.000000821 10 6 0.000000535 -0.000000601 0.000000436 11 6 0.000000482 -0.000000107 0.000000673 12 6 0.000000361 0.000000100 0.000000317 13 6 0.000000056 0.000000397 0.000000092 14 6 -0.000000062 0.000000430 0.000000049 15 6 -0.000000306 0.000000626 -0.000000173 16 6 -0.000000103 0.000000252 -0.000000085 17 6 -0.000000129 0.000000002 -0.000000123 18 6 -0.000000162 -0.000000199 -0.000000189 19 6 -0.000000496 -0.000001365 -0.000000779 20 6 -0.000000233 -0.000000500 -0.000000358 21 6 -0.000000167 -0.000000666 -0.000000346 22 6 -0.000000153 -0.000001014 -0.000000482 23 6 -0.000000405 -0.000001086 -0.000000586 24 6 -0.000000437 -0.000000932 -0.000000546 25 6 -0.000000330 -0.000000663 -0.000000444 26 6 0.000000094 0.000000491 0.000000183 27 6 -0.000000030 0.000000465 0.000000132 28 6 0.000000010 0.000000631 0.000000239 29 6 0.000000158 0.000000916 0.000000293 30 6 0.000000215 0.000000964 0.000000439 31 6 0.000000269 0.000000704 0.000000417 32 1 0.000000567 -0.000000687 0.000000424 33 1 0.000000591 0.000000262 0.000000587 34 1 -0.000000077 -0.000000072 -0.000000112 35 1 0.000000029 0.000000639 0.000000165 36 1 -0.000000131 -0.000000074 -0.000000135 37 1 -0.000000125 -0.000000576 -0.000000234 38 1 -0.000000221 -0.000001109 -0.000000484 39 1 -0.000000503 -0.000001027 -0.000000688 40 1 -0.000000380 -0.000000492 -0.000000477 41 1 -0.000000079 0.000000259 -0.000000039 42 1 0.000000164 0.000001059 0.000000380 43 1 0.000000308 0.000001165 0.000000553 44 1 0.000000410 0.000000309 0.000000462 45 1 0.000000295 0.000000007 0.000000254 46 1 -0.000000404 0.000000444 -0.000000313 47 1 -0.000000398 0.000000726 -0.000000251 48 1 -0.000000285 0.000000784 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001673 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000055 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= 6.37D-12 DEPred=-1.82D-11 R=-3.51D-01 Trust test=-3.51D-01 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-7.39791524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89689 A21 1.91592 0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 -0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 -0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 -0.00000 0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A53 2.07757 0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 -0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 0.00000 0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11358 0.00000 0.00000 0.00000 0.00000 3.11358 D3 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 -0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25992 -0.00000 0.00000 0.00001 0.00001 1.25994 D6 -0.84859 0.00000 0.00000 0.00001 0.00001 -0.84858 D7 -2.94678 -0.00000 0.00000 0.00001 0.00001 -2.94677 D8 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 -0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D11 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-3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.099482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977009 7.926766 6.671597 2 9 0 -1.995470 10.816294 2.821816 3 9 0 2.361786 9.384839 -0.060045 4 8 0 1.085297 8.420441 4.463555 5 7 0 1.126580 11.194113 5.091346 6 7 0 2.136238 10.915691 5.946918 7 7 0 2.712308 12.610434 4.572621 8 7 0 -0.491013 7.381822 6.489710 9 7 0 3.766936 4.254412 11.993166 10 6 0 3.059183 11.788203 5.596780 11 6 0 1.491625 12.203741 4.282786 12 6 0 -0.102517 10.427937 5.113348 13 6 0 -0.055456 9.191602 4.176692 14 6 0 -1.349966 8.337168 4.372014 15 6 0 -1.364797 7.114927 3.443280 16 6 0 -1.476352 7.878741 5.801884 17 6 0 -2.193030 7.230519 8.033384 18 6 0 -0.873613 7.014396 7.765433 19 6 0 2.984407 4.723156 11.280991 20 6 0 0.121738 6.432065 8.682925 21 6 0 -0.114309 6.373272 10.060593 22 6 0 0.817882 5.811693 10.914939 23 6 0 2.013770 5.303426 10.398942 24 6 0 2.264815 5.364308 9.025746 25 6 0 1.323502 5.925057 8.179360 26 6 0 0.066498 9.650690 2.727066 27 6 0 1.175794 9.299308 1.962190 28 6 0 1.278325 9.739983 0.654534 29 6 0 0.313163 10.529155 0.055916 30 6 0 -0.798744 10.887122 0.807612 31 6 0 -0.898472 10.445636 2.113513 32 1 0 4.014102 11.838663 6.100860 33 1 0 0.844464 12.606679 3.517237 34 1 0 0.922081 7.982242 5.321107 35 1 0 -2.207823 8.970842 4.138288 36 1 0 -2.743220 7.005207 8.934115 37 1 0 -1.027531 6.784362 10.475249 38 1 0 0.628425 5.772117 11.981176 39 1 0 3.192598 4.970527 8.627367 40 1 0 1.512933 5.967242 7.114070 41 1 0 1.952791 8.684024 2.394457 42 1 0 0.432515 10.852797 -0.970794 43 1 0 -1.588972 11.502875 0.395267 44 1 0 -0.928851 11.082240 4.836469 45 1 0 -0.243749 10.104469 6.143915 46 1 0 -0.480486 6.499501 3.616468 47 1 0 -2.253827 6.508278 3.627322 48 1 0 -1.373906 7.424027 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912596 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478339 3.878236 5.597861 2.844131 0.000000 6 N 5.966920 5.181424 6.203063 3.087250 1.352380 7 N 7.662296 5.333614 5.655876 4.496120 2.188510 8 N 2.551514 5.245229 7.419558 2.769258 4.370994 9 N 9.342702 12.664015 13.174810 9.013436 10.137359 10 C 7.245795 5.847611 6.185645 4.064756 2.084073 11 C 6.630809 4.027316 5.250102 3.809348 1.344015 12 C 4.116637 2.997534 5.824504 2.421399 1.448513 13 C 4.044729 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994304 5.875191 2.438406 3.848747 15 C 3.698695 3.805795 5.595820 2.957751 5.055970 16 C 1.735131 4.216575 7.166718 2.940512 4.274554 17 C 1.718676 6.329080 9.533680 4.990694 5.948569 18 C 2.540310 6.336587 8.793459 4.088605 5.349911 19 C 8.188291 11.553490 12.277542 7.984608 9.145300 20 C 3.985198 7.619490 9.496116 4.762895 6.048657 21 C 4.700393 8.699374 10.845640 6.079210 7.033757 22 C 6.072947 9.922682 11.644797 6.964010 7.935992 23 C 6.758911 10.192082 11.232518 6.768062 7.978588 24 C 6.291655 9.293165 9.936079 5.616476 7.124725 25 C 4.977407 7.977659 8.996439 4.482286 6.110447 26 C 5.272018 2.370511 3.620361 2.359418 3.015916 27 C 6.427143 3.618994 2.345918 2.652814 3.658460 28 C 7.589511 4.071031 1.345600 4.035726 4.671490 29 C 7.833575 3.614200 2.349418 4.946731 5.143868 30 C 6.920613 2.343969 3.605362 4.795836 4.706537 31 C 5.607241 1.357382 4.059424 3.682316 3.678116 32 H 8.031458 6.921873 6.834336 4.789875 3.126075 33 H 6.815807 3.428457 5.047719 4.298616 2.133718 34 H 4.126718 4.773929 5.744286 0.976757 3.226565 35 H 2.845944 2.276814 6.219222 3.354606 4.119405 36 H 2.454163 7.241803 10.612194 6.053623 6.876711 37 H 4.424175 8.704505 11.368482 6.578850 7.285088 38 H 6.770030 10.780650 12.690442 7.983545 8.781569 39 H 7.115367 9.736194 9.779956 5.803444 7.450161 40 H 4.918852 7.365164 7.991774 3.636797 5.617905 41 H 6.570411 4.507546 2.585150 2.259023 3.775763 42 H 8.865250 4.503370 2.589682 5.989543 6.111282 43 H 7.355781 2.554364 4.505760 5.762298 5.433481 44 H 4.185650 2.295045 6.138837 3.358725 2.074192 45 H 3.534339 3.822507 6.767259 2.725054 2.042798 46 H 4.195656 4.643420 5.469957 2.619017 5.176612 47 H 3.435507 4.390283 6.570781 3.937691 5.960501 48 H 4.593122 3.474834 4.882228 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436812 6.424553 0.000000 9 N 9.142698 11.224965 7.628817 0.000000 10 C 1.317460 1.358414 5.728648 9.908212 0.000000 11 C 2.200894 1.318890 5.661472 11.305699 2.087221 12 C 2.438189 3.602627 3.365132 10.020827 3.475684 13 C 3.302984 4.416525 2.969017 10.004188 4.296506 14 C 4.613320 5.899417 2.476918 10.046569 5.731518 15 C 5.742060 6.935329 3.180483 10.373899 6.785917 16 C 4.721748 6.437770 1.300356 8.885933 5.991414 17 C 6.056104 8.061185 2.302756 7.749727 7.368532 18 C 5.252266 7.373501 1.381613 6.857546 6.554325 19 C 8.217008 10.357868 6.488715 1.157267 9.068116 20 C 5.625553 7.859892 2.467325 5.383989 6.844055 21 C 6.528465 8.775523 3.729650 4.825812 7.701828 22 C 7.243624 9.488768 4.874542 3.504942 8.308123 23 C 7.164707 9.371571 5.086822 2.591442 8.136706 24 C 6.349296 8.516860 4.253990 3.506254 7.324974 25 C 5.527275 7.722151 2.875682 4.827685 6.637680 26 C 4.031314 4.377953 4.429003 11.343441 4.664803 27 C 4.406041 4.487625 5.191670 11.523258 4.790825 28 C 5.488864 5.064307 6.537641 12.839363 5.638480 29 C 6.178747 5.521616 7.207365 13.921167 6.310864 30 C 5.918395 5.428865 6.683417 13.782413 6.215439 31 C 4.911762 4.875581 5.357619 12.558058 5.440466 32 H 2.098082 2.150770 6.349070 9.607353 1.080977 33 H 3.229779 2.145388 6.157777 12.253268 3.146329 34 H 3.235883 5.018496 1.929501 8.155139 4.373619 35 H 5.091605 6.135386 3.316867 10.938079 6.148665 36 H 6.929960 8.955668 3.345055 7.701091 8.226952 37 H 6.898050 9.097831 4.065628 5.629532 8.095623 38 H 8.071067 10.295234 5.830994 3.486234 9.102878 39 H 6.606488 8.662553 4.894172 3.488737 7.462102 40 H 5.122294 7.213145 2.531139 5.640913 6.211010 41 H 4.199282 4.553895 4.943582 10.726034 4.595096 42 H 7.124701 6.246295 8.280078 14.923850 7.134943 43 H 6.711393 6.097375 7.438469 14.687995 6.981582 44 H 3.264292 3.957654 4.076518 10.949336 4.120785 45 H 2.522147 4.181758 2.755634 9.193612 3.747489 46 H 5.637462 6.960723 3.005682 9.656609 6.664928 47 H 6.639163 7.924166 3.473307 10.550680 7.744963 48 H 6.092317 6.951997 4.187288 11.338668 6.995594 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387875 1.551793 0.000000 14 C 4.799270 2.544999 1.563319 0.000000 15 C 5.895756 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976559 2.526618 1.506870 2.481707 17 C 7.237168 4.808361 4.825883 3.916767 4.665661 18 C 6.682251 4.390946 4.276525 3.673136 4.351135 19 C 10.351929 8.950612 8.926300 8.920865 9.277169 20 C 7.385801 5.362757 5.287019 4.937538 5.489077 21 C 8.363998 6.396537 6.524319 6.143588 6.775147 22 C 9.235673 7.470964 7.588839 7.340807 7.892287 23 C 9.235494 7.660078 7.623385 7.539374 7.942133 24 C 8.358907 6.822863 6.598875 6.600133 6.884960 25 C 7.391443 5.631154 5.347260 5.240381 5.574334 26 C 3.311996 2.515356 1.525467 2.537235 2.998609 27 C 3.731038 3.582970 2.536059 3.621109 3.663297 28 C 4.390878 4.718159 3.805955 4.763975 4.653398 29 C 4.696748 5.075495 4.348072 5.118546 5.093794 30 C 4.365330 4.385766 3.844212 4.417135 4.636444 31 C 3.675491 3.103685 2.557339 3.122549 3.616540 32 H 3.130745 4.462273 5.222131 6.634953 7.636030 33 H 1.080389 2.862037 3.592699 4.875950 5.919935 34 H 4.384466 2.659772 1.930754 2.487759 3.083550 35 H 4.915122 2.739741 2.164000 1.091829 2.153636 36 H 8.160486 5.769459 5.885361 4.952579 5.662276 37 H 8.605952 6.548380 6.812602 6.305922 7.047809 38 H 10.068571 8.329346 8.548131 8.269998 8.869710 39 H 8.607443 7.279385 6.940882 7.076524 7.227937 40 H 6.849127 5.148822 4.635141 4.618616 4.803459 41 H 4.020804 3.828562 2.732591 3.865132 3.816868 42 H 5.526922 6.122381 5.430866 6.168568 6.056901 43 H 5.009400 5.062146 4.689651 5.088550 5.347403 44 H 2.724524 1.089772 2.184637 2.815756 4.227363 45 H 3.298828 1.089333 2.176865 2.736183 4.181810 46 H 6.072195 4.220915 2.782429 2.168840 1.091215 47 H 6.848090 4.711702 3.512104 2.171720 1.091911 48 H 5.883363 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738003 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027463 2.501068 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753869 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763592 10.293901 6.770144 27 C 4.878026 7.244878 6.564946 10.538135 7.382438 28 C 6.127616 8.532007 7.913567 11.874377 8.759855 29 C 6.575957 8.988994 8.555619 12.916945 9.552386 30 C 5.869605 8.217455 7.963347 12.727858 9.094800 31 C 4.530671 6.859864 6.611976 11.483299 7.765742 32 H 6.776094 7.968571 7.066407 8.861404 7.144848 33 H 5.741010 7.650167 7.229978 11.269657 8.082854 34 H 2.448333 4.198268 3.183704 7.098947 3.787535 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597067 2.932504 37 H 4.820731 2.742289 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644552 2.672308 3.401577 39 H 6.183863 5.870721 4.631890 2.673248 3.401376 40 H 3.783052 4.021837 2.686337 4.590884 2.147741 41 H 4.900822 7.148287 6.294728 9.783823 6.925958 42 H 7.639238 10.054333 9.631249 13.935239 10.622323 43 H 6.509880 8.772613 8.658956 13.615409 9.865339 44 H 3.390309 5.162768 5.012907 9.863235 6.125610 45 H 2.567130 3.953401 3.546068 8.109813 4.479588 46 H 2.769494 4.793365 4.199236 8.596848 5.102569 47 H 2.685397 4.465279 4.391481 9.444808 5.586433 48 H 3.436861 5.699101 5.407454 10.257624 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034599 9.074344 9.030406 7.929630 6.722195 27 C 8.706905 9.614742 9.372729 8.158677 7.075351 28 C 10.087027 10.996334 10.732073 9.497203 8.436747 29 C 10.841940 11.850214 11.712322 10.532922 9.391956 30 C 10.317992 11.425039 11.449083 10.364584 9.136120 31 C 8.964103 10.093780 10.177023 9.143590 7.884624 32 H 7.911622 8.349583 8.073671 7.316573 6.821307 33 H 9.087911 10.044826 10.102606 9.209397 8.161430 34 H 5.111323 6.001092 5.843993 4.730842 3.544399 35 H 6.797343 8.065861 8.394497 7.543131 6.170683 36 H 2.929073 4.246126 5.260297 5.270803 4.274881 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269348 9.062942 8.689300 7.422389 6.439954 42 H 11.918753 12.916342 12.750168 11.550396 10.430810 43 H 11.041104 12.200245 12.307982 11.270263 10.009328 44 H 7.080208 8.232712 8.543700 7.774593 6.545575 45 H 5.411004 6.505202 6.800857 6.088265 4.905792 46 H 6.455755 7.444899 7.324880 6.171356 4.940075 47 H 6.781058 7.939143 8.094374 7.132305 5.818804 48 H 7.837394 8.942183 8.944715 7.837471 6.554478 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635005 5.624313 6.446037 7.207850 7.217159 33 H 3.157130 3.669693 4.074463 4.071747 3.605423 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036354 4.988120 5.044747 4.092803 36 H 7.308936 8.320415 9.602254 10.029063 9.213594 37 H 8.333491 9.146134 10.511855 11.152732 10.504675 38 H 10.049758 10.635825 12.019116 12.842922 12.371283 39 H 8.154138 8.199417 9.485685 10.614107 10.587043 40 H 5.908110 6.144770 7.484264 8.489289 8.325892 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736720 3.983699 4.915471 4.970130 4.035677 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649496 4.729396 5.435579 5.219404 47 H 4.008631 4.724914 5.635378 5.959181 5.407616 48 H 2.672430 3.194763 3.928535 4.238827 3.853477 31 32 33 34 35 31 C 0.000000 32 H 6.478644 0.000000 33 H 3.111008 4.160716 0.000000 34 H 4.435242 5.004057 4.964411 0.000000 35 H 2.826505 7.126600 4.787637 3.488938 0.000000 36 H 7.858770 8.777872 8.578492 5.238593 5.210598 37 H 9.129086 8.372532 9.263782 5.639245 6.806678 38 H 11.024698 9.101863 10.881001 7.023348 8.932360 39 H 9.441608 7.364062 9.483564 5.015679 8.082011 40 H 7.132773 6.461890 7.580645 2.761168 5.632133 41 H 3.363317 5.285657 4.228030 3.181217 4.520389 42 H 3.383823 7.987990 4.836138 6.933093 6.051104 43 H 2.132349 8.003810 4.109341 6.554703 4.561180 44 H 2.796547 5.157871 2.684945 3.642912 2.565391 45 H 4.097462 4.597671 3.787439 2.557346 3.027414 46 H 4.243297 7.408116 6.250037 2.659231 3.059987 47 H 4.430733 8.591759 6.841200 3.889456 2.515438 48 H 3.071872 7.889224 5.747736 3.759636 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.708830 2.456552 0.000000 39 H 6.282353 4.951177 4.297158 0.000000 40 H 4.743920 4.291756 4.950672 2.470786 0.000000 41 H 8.224237 8.819877 10.106351 7.360459 5.463435 42 H 11.090378 12.235024 13.914210 11.590680 9.507943 43 H 9.719734 11.143860 13.114561 11.545668 9.241610 44 H 6.058452 7.090651 9.037110 8.289167 6.108436 45 H 4.861893 5.513427 7.321447 6.658332 4.598237 46 H 5.801128 6.886457 8.469187 6.398314 4.060818 47 H 5.352429 6.962337 8.867705 7.551733 5.161261 48 H 6.692326 8.111156 9.929695 8.105114 5.719171 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969110 4.509652 0.000000 45 H 4.571748 7.185848 6.067298 1.770541 0.000000 46 H 3.490886 6.389658 6.052984 4.763501 4.409062 47 H 4.893819 6.872696 5.986168 4.913118 4.827654 48 H 3.557317 5.134214 4.548548 4.419581 4.743739 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753484718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000013 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2409 2231. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000109 0.000000326 0.000000047 2 9 0.000000296 0.000000825 0.000000473 3 9 -0.000000018 0.000000568 0.000000064 4 8 -0.000000033 0.000000040 -0.000000045 5 7 0.000000558 0.000000054 0.000000430 6 7 0.000000420 -0.000000471 0.000000324 7 7 0.000000503 -0.000000163 0.000000608 8 7 -0.000000171 0.000000011 -0.000000287 9 7 -0.000000478 -0.000001655 -0.000000815 10 6 0.000000565 -0.000000531 0.000000463 11 6 0.000000510 -0.000000066 0.000000470 12 6 0.000000362 0.000000235 0.000000345 13 6 0.000000021 0.000000100 0.000000166 14 6 -0.000000061 0.000000538 0.000000006 15 6 -0.000000356 0.000000611 -0.000000179 16 6 0.000000004 0.000000226 -0.000000020 17 6 -0.000000137 0.000000024 -0.000000147 18 6 -0.000000208 -0.000000228 -0.000000090 19 6 -0.000000438 -0.000001412 -0.000000726 20 6 -0.000000246 -0.000000483 -0.000000365 21 6 -0.000000242 -0.000000702 -0.000000319 22 6 -0.000000374 -0.000000942 -0.000000438 23 6 -0.000000266 -0.000001149 -0.000000584 24 6 -0.000000363 -0.000000922 -0.000000615 25 6 -0.000000321 -0.000000580 -0.000000505 26 6 0.000000079 0.000000547 0.000000171 27 6 0.000000024 0.000000433 0.000000100 28 6 0.000000034 0.000000658 0.000000156 29 6 0.000000133 0.000000902 0.000000335 30 6 0.000000215 0.000000966 0.000000472 31 6 0.000000212 0.000000768 0.000000293 32 1 0.000000598 -0.000000728 0.000000447 33 1 0.000000653 0.000000226 0.000000712 34 1 -0.000000108 -0.000000063 -0.000000129 35 1 0.000000051 0.000000634 0.000000173 36 1 -0.000000150 -0.000000053 -0.000000159 37 1 -0.000000094 -0.000000643 -0.000000243 38 1 -0.000000246 -0.000001140 -0.000000449 39 1 -0.000000472 -0.000000990 -0.000000698 40 1 -0.000000354 -0.000000477 -0.000000452 41 1 -0.000000080 0.000000235 -0.000000029 42 1 0.000000176 0.000001053 0.000000379 43 1 0.000000332 0.000001158 0.000000575 44 1 0.000000381 0.000000299 0.000000467 45 1 0.000000230 -0.000000013 0.000000301 46 1 -0.000000371 0.000000435 -0.000000300 47 1 -0.000000374 0.000000749 -0.000000250 48 1 -0.000000288 0.000000791 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001655 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000030 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 9.55D-12 DEPred=-3.10D-11 R=-3.08D-01 Trust test=-3.08D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.73410366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 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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=-6.878782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977013 7.926758 6.671594 2 9 0 -1.995464 10.816301 2.821824 3 9 0 2.361779 9.384831 -0.060051 4 8 0 1.085296 8.420431 4.463550 5 7 0 1.126589 11.194107 5.091342 6 7 0 2.136258 10.915676 5.946898 7 7 0 2.712308 12.610438 4.572616 8 7 0 -0.491014 7.381824 6.489712 9 7 0 3.766937 4.254428 11.993176 10 6 0 3.059197 11.788194 5.596760 11 6 0 1.491623 12.203745 4.282790 12 6 0 -0.102508 10.427932 5.113350 13 6 0 -0.055454 9.191598 4.176692 14 6 0 -1.349968 8.337170 4.372015 15 6 0 -1.364806 7.114931 3.443279 16 6 0 -1.476353 7.878740 5.801885 17 6 0 -2.193034 7.230511 8.033382 18 6 0 -0.873616 7.014393 7.765433 19 6 0 2.984407 4.723167 11.280998 20 6 0 0.121736 6.432064 8.682926 21 6 0 -0.114324 6.373247 10.060592 22 6 0 0.817867 5.811673 10.914939 23 6 0 2.013769 5.303433 10.398948 24 6 0 2.264827 5.364339 9.025755 25 6 0 1.323513 5.925084 8.179367 26 6 0 0.066498 9.650688 2.727067 27 6 0 1.175791 9.299303 1.962187 28 6 0 1.278321 9.739979 0.654532 29 6 0 0.313161 10.529157 0.055917 30 6 0 -0.798742 10.887128 0.807616 31 6 0 -0.898469 10.445640 2.113517 32 1 0 4.014122 11.838649 6.100829 33 1 0 0.844452 12.606692 3.517254 34 1 0 0.922081 7.982235 5.321104 35 1 0 -2.207822 8.970849 4.138292 36 1 0 -2.743226 7.005197 8.934111 37 1 0 -1.027557 6.784316 10.475245 38 1 0 0.628400 5.772078 11.981174 39 1 0 3.192622 4.970579 8.627380 40 1 0 1.512955 5.967286 7.114080 41 1 0 1.952786 8.684014 2.394451 42 1 0 0.432512 10.852800 -0.970793 43 1 0 -1.588968 11.502885 0.395275 44 1 0 -0.928842 11.082237 4.836476 45 1 0 -0.243736 10.104462 6.143917 46 1 0 -0.480497 6.499500 3.616463 47 1 0 -2.253838 6.508285 3.627323 48 1 0 -1.373916 7.424032 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912600 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649896 4.233975 4.798171 0.000000 5 N 5.478350 3.878230 5.597859 2.844135 0.000000 6 N 5.966938 5.181418 6.203046 3.087245 1.352380 7 N 7.662306 5.333603 5.655883 4.496133 2.188510 8 N 2.551514 5.245227 7.419560 2.769258 4.370993 9 N 9.342703 12.664010 13.174816 9.013437 10.137351 10 C 7.245812 5.847602 6.185634 4.064760 2.084073 11 C 6.630815 4.027306 5.250116 3.809362 1.344015 12 C 4.116646 2.997533 5.824504 2.421400 1.448513 13 C 4.044733 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994304 5.875191 2.438406 3.848747 15 C 3.698688 3.805795 5.595820 2.957751 5.055971 16 C 1.735132 4.216575 7.166719 2.940513 4.274556 17 C 1.718676 6.329081 9.533681 4.990697 5.948579 18 C 2.540310 6.336587 8.793461 4.088608 5.349915 19 C 8.188292 11.553486 12.277548 7.984609 9.145293 20 C 3.985199 7.619488 9.496119 4.762897 6.048658 21 C 4.700392 8.699378 10.845651 6.079221 7.033775 22 C 6.072946 9.922684 11.644807 6.964019 7.936006 23 C 6.758912 10.192079 11.232523 6.768063 7.978584 24 C 6.291657 9.293155 9.936077 5.616467 7.124702 25 C 4.977409 7.977650 8.996436 4.482277 6.110424 26 C 5.272020 2.370511 3.620362 2.359419 3.015914 27 C 6.427144 3.618994 2.345918 2.652814 3.658459 28 C 7.589511 4.071031 1.345600 4.035726 4.671488 29 C 7.833576 3.614200 2.349418 4.946731 5.143863 30 C 6.920614 2.343969 3.605362 4.795836 4.706532 31 C 5.607244 1.357382 4.059424 3.682316 3.678112 32 H 8.031478 6.921863 6.834318 4.789876 3.126075 33 H 6.815808 3.428446 5.047750 4.298635 2.133718 34 H 4.126722 4.773929 5.744287 0.976756 3.226567 35 H 2.845944 2.276814 6.219222 3.354606 4.119403 36 H 2.454162 7.241804 10.612195 6.053626 6.876722 37 H 4.424173 8.704516 11.368498 6.578867 7.285123 38 H 6.770028 10.780656 12.690457 7.983558 8.781593 39 H 7.115369 9.736179 9.779948 5.803428 7.450124 40 H 4.918855 7.365149 7.991763 3.636773 5.617865 41 H 6.570412 4.507546 2.585150 2.259023 3.775764 42 H 8.865250 4.503370 2.589682 5.989543 6.111278 43 H 7.355782 2.554364 4.505760 5.762298 5.433474 44 H 4.185655 2.295044 6.138839 3.358725 2.074191 45 H 3.534352 3.822508 6.767259 2.725054 2.042799 46 H 4.195650 4.643420 5.469957 2.619015 5.176614 47 H 3.435497 4.390284 6.570781 3.937690 5.960501 48 H 4.593116 3.474835 4.882228 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436814 6.424557 0.000000 9 N 9.142692 11.224966 7.628818 0.000000 10 C 1.317460 1.358414 5.728653 9.908212 0.000000 11 C 2.200894 1.318890 5.661474 11.305696 2.087221 12 C 2.438190 3.602626 3.365128 10.020816 3.475684 13 C 3.302980 4.416529 2.969016 10.004186 4.296505 14 C 4.613320 5.899419 2.476919 10.046571 5.731518 15 C 5.742057 6.935334 3.180487 10.373910 6.785918 16 C 4.721754 6.437774 1.300355 8.885933 5.991420 17 C 6.056122 8.061197 2.302756 7.749729 7.368550 18 C 5.252277 7.373510 1.381613 6.857546 6.554337 19 C 8.217003 10.357870 6.488716 1.157267 9.068117 20 C 5.625559 7.859899 2.467326 5.383989 6.844065 21 C 6.528495 8.775550 3.729652 4.825812 7.701862 22 C 7.243647 9.488792 4.874544 3.504942 8.308152 23 C 7.164706 9.371574 5.086823 2.591442 8.136709 24 C 6.349270 8.516844 4.253989 3.506255 7.324953 25 C 5.527249 7.722135 2.875680 4.827685 6.637659 26 C 4.031304 4.377954 4.429003 11.343441 4.664796 27 C 4.406028 4.487632 5.191671 11.523261 4.790816 28 C 5.488849 5.064310 6.537643 12.839366 5.638469 29 C 6.178733 5.521612 7.207366 13.921169 6.310850 30 C 5.918383 5.428857 6.683417 13.782412 6.215425 31 C 4.911752 4.875574 5.357618 12.558056 5.440455 32 H 2.098082 2.150770 6.349077 9.607355 1.080977 33 H 3.229779 2.145388 6.157777 12.253264 3.146329 34 H 3.235879 5.018506 1.929502 8.155140 4.373622 35 H 5.091605 6.135383 3.316867 10.938079 6.148663 36 H 6.929982 8.955681 3.345055 7.701093 8.226973 37 H 6.898100 9.097874 4.065632 5.629531 8.095676 38 H 8.071104 10.295269 5.830997 3.486234 9.102921 39 H 6.606440 8.662520 4.894170 3.488738 7.462059 40 H 5.122243 7.213109 2.531135 5.640913 6.210965 41 H 4.199268 4.553908 4.943584 10.726038 4.595091 42 H 7.124686 6.246290 8.280079 14.923853 7.134928 43 H 6.711382 6.097362 7.438468 14.687993 6.981568 44 H 3.264295 3.957650 4.076510 10.949323 4.120785 45 H 2.522153 4.181758 2.755627 9.193597 3.747493 46 H 5.637458 6.960732 3.005688 9.656623 6.664930 47 H 6.639162 7.924169 3.473311 10.550692 7.744964 48 H 6.092312 6.952000 4.187292 11.338679 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387881 1.551793 0.000000 14 C 4.799271 2.544999 1.563318 0.000000 15 C 5.895761 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976559 2.526618 1.506870 2.481707 17 C 7.237175 4.808366 4.825885 3.916766 4.665658 18 C 6.682255 4.390945 4.276526 3.673137 4.351137 19 C 10.351926 8.950602 8.926298 8.920867 9.277178 20 C 7.385804 5.362753 5.287019 4.937539 5.489082 21 C 8.364016 6.396547 6.524327 6.143591 6.775148 22 C 9.235689 7.470969 7.588844 7.340810 7.892291 23 C 9.235493 7.660069 7.623383 7.539376 7.942142 24 C 8.358890 6.822841 6.598866 6.600133 6.884973 25 C 7.391425 5.631131 5.347249 5.240380 5.574346 26 C 3.312002 2.515356 1.525467 2.537235 2.998609 27 C 3.731050 3.582971 2.536060 3.621109 3.663297 28 C 4.390888 4.718159 3.805955 4.763975 4.653398 29 C 4.696751 5.075495 4.348072 5.118546 5.093794 30 C 4.365327 4.385766 3.844213 4.417135 4.636445 31 C 3.675488 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222129 6.634954 7.636030 33 H 1.080389 2.862036 3.592709 4.875953 5.919943 34 H 4.384475 2.659769 1.930754 2.487760 3.083552 35 H 4.915119 2.739740 2.163999 1.091829 2.153636 36 H 8.160493 5.769465 5.885364 4.952579 5.662272 37 H 8.605985 6.548402 6.812618 6.305927 7.047807 38 H 10.068596 8.329359 8.548141 8.270002 8.869712 39 H 8.607413 7.279353 6.940866 7.076523 7.227952 40 H 6.849093 5.148786 4.635120 4.618614 4.803476 41 H 4.020821 3.828563 2.732591 3.865132 3.816868 42 H 5.526925 6.122381 5.430866 6.168568 6.056901 43 H 5.009393 5.062145 4.689651 5.088550 5.347403 44 H 2.724519 1.089772 2.184636 2.815753 4.227361 45 H 3.298826 1.089333 2.176866 2.736185 4.181811 46 H 6.072204 4.220914 2.782428 2.168840 1.091215 47 H 6.848094 4.711702 3.512103 2.171720 1.091911 48 H 5.883368 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717862 3.027460 2.501069 3.716758 1.398980 22 C 5.973235 4.402499 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160342 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254576 5.763593 10.293901 6.770144 27 C 4.878027 7.244880 6.564948 10.538138 7.382441 28 C 6.127616 8.532008 7.913569 11.874381 8.759858 29 C 6.575957 8.988995 8.555621 12.916947 9.552387 30 C 5.869606 8.217456 7.963347 12.727858 9.094800 31 C 4.530671 6.859865 6.611976 11.483298 7.765742 32 H 6.776102 7.968593 7.066423 8.861408 7.144862 33 H 5.741010 7.650167 7.229979 11.269654 8.082853 34 H 2.448335 4.198271 3.183707 7.098948 3.787537 35 H 2.120210 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820734 2.742284 2.723915 4.581859 2.158092 38 H 6.859419 5.066811 4.644552 2.672308 3.401577 39 H 6.183862 5.870725 4.631890 2.673248 3.401376 40 H 3.783051 4.021842 2.686338 4.590884 2.147741 41 H 4.900823 7.148289 6.294731 9.783827 6.925962 42 H 7.639238 10.054334 9.631251 13.935241 10.622325 43 H 6.509880 8.772614 8.658956 13.615407 9.865338 44 H 3.390305 5.162768 5.012903 9.863222 6.125602 45 H 2.567132 3.953408 3.546067 8.109799 4.479581 46 H 2.769494 4.793363 4.199239 8.596861 5.102576 47 H 2.685396 4.465273 4.391483 9.444819 5.586438 48 H 3.436861 5.699098 5.407456 10.257634 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034607 9.074351 9.030406 7.929622 6.722187 27 C 8.706915 9.614752 9.372732 8.158672 7.075345 28 C 10.087037 10.996344 10.732076 9.497200 8.436742 29 C 10.841948 11.850221 11.712324 10.532917 9.391951 30 C 10.317999 11.425045 11.449083 10.364577 9.136113 31 C 8.964110 10.093785 10.177022 9.143582 7.884616 32 H 7.911663 8.349619 8.073678 7.316550 6.821287 33 H 9.087923 10.044836 10.102603 9.209382 8.161415 34 H 5.111333 6.001100 5.843994 4.730834 3.544389 35 H 6.797345 8.065862 8.394497 7.543129 6.170681 36 H 2.929069 4.246124 5.260299 5.270808 4.274887 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269359 9.062953 8.689305 7.422386 6.439949 42 H 11.918761 12.916350 12.750170 11.550392 10.430805 43 H 11.041110 12.200249 12.307980 11.270256 10.009321 44 H 7.080212 8.232712 8.543689 7.774570 6.545552 45 H 5.411012 6.505205 6.800845 6.088238 4.905765 46 H 6.455758 7.444905 7.324891 6.171372 4.940091 47 H 6.781055 7.939144 8.094384 7.132323 5.818821 48 H 7.837397 8.942187 8.944724 7.837483 6.554489 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634996 5.624301 6.446020 7.207832 7.217143 33 H 3.157145 3.669719 4.074489 4.071765 3.605429 34 H 3.200747 3.616816 4.999346 5.880458 5.636595 35 H 2.761571 4.036354 4.988120 5.044747 4.092803 36 H 7.308938 8.320417 9.602255 10.029064 9.213595 37 H 8.333505 9.146150 10.511871 11.152746 10.504688 38 H 10.049769 10.635838 12.019129 12.842933 12.371292 39 H 8.154125 8.199405 9.485675 10.614097 10.587031 40 H 5.908093 6.144755 7.484252 8.489277 8.325879 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983701 4.915474 4.970132 4.035679 45 H 3.460783 4.488898 5.708139 6.128151 5.421872 46 H 3.319671 3.649495 4.729396 5.435579 5.219404 47 H 4.008631 4.724914 5.635378 5.959181 5.407617 48 H 2.672430 3.194764 3.928535 4.238827 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478632 0.000000 33 H 3.111012 4.160716 0.000000 34 H 4.435242 5.004060 4.964423 0.000000 35 H 2.826505 7.126599 4.787632 3.488938 0.000000 36 H 7.858771 8.777898 8.578492 5.238597 5.210597 37 H 9.129099 8.372594 9.263807 5.639261 6.806682 38 H 11.024707 9.101915 10.881019 7.023360 8.932362 39 H 9.441595 7.364014 9.483538 5.015665 8.082008 40 H 7.132758 6.461843 7.580617 2.761144 5.632130 41 H 3.363317 5.285647 4.228060 3.181217 4.520389 42 H 3.383823 7.987970 4.836155 6.933093 6.051104 43 H 2.132349 8.003793 4.109340 6.554703 4.561180 44 H 2.796548 5.157872 2.684936 3.642909 2.565387 45 H 4.097462 4.597675 3.787435 2.557341 3.027415 46 H 4.243297 7.408116 6.250050 2.659234 3.059987 47 H 4.430734 8.591760 6.841205 3.889458 2.515438 48 H 3.071872 7.889221 5.747746 3.759639 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316765 0.000000 38 H 4.708825 2.456551 0.000000 39 H 6.282360 4.951177 4.297159 0.000000 40 H 4.743928 4.291756 4.950672 2.470785 0.000000 41 H 8.224239 8.819894 10.106366 7.360448 5.463420 42 H 11.090378 12.235038 13.914222 11.590671 9.507932 43 H 9.719734 11.143871 13.114569 11.545656 9.241597 44 H 6.058453 7.090669 9.037118 8.289136 6.108402 45 H 4.861901 5.513452 7.321458 6.658295 4.598196 46 H 5.801125 6.886456 8.469190 6.398335 4.060841 47 H 5.352423 6.962327 8.867702 7.551757 5.161288 48 H 6.692322 8.111156 9.929698 8.105129 5.719186 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474230 5.969112 4.509654 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490886 6.389658 6.052984 4.763498 4.409062 47 H 4.893819 6.872697 5.986169 4.913115 4.827655 48 H 3.557318 5.134214 4.548549 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724438 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751802985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000005 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1282 221. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000000384 0.000000005 2 9 0.000000246 0.000000833 0.000000470 3 9 -0.000000064 0.000000594 0.000000092 4 8 -0.000000050 0.000000050 -0.000000064 5 7 0.000000196 -0.000000330 0.000000374 6 7 0.000000497 -0.000000248 0.000000559 7 7 0.000000806 -0.000000492 0.000000643 8 7 -0.000000158 -0.000000103 -0.000000035 9 7 -0.000000389 -0.000001728 -0.000000745 10 6 0.000000508 -0.000000282 0.000000295 11 6 0.000000767 0.000000255 0.000000604 12 6 0.000000206 0.000000029 0.000000317 13 6 0.000000117 0.000000348 0.000000131 14 6 -0.000000071 0.000000416 0.000000009 15 6 -0.000000278 0.000000608 -0.000000187 16 6 -0.000000118 0.000000244 -0.000000038 17 6 -0.000000044 -0.000000024 -0.000000134 18 6 -0.000000165 -0.000000140 -0.000000286 19 6 -0.000000713 -0.000001228 -0.000000973 20 6 -0.000000243 -0.000000490 -0.000000389 21 6 -0.000000142 -0.000000675 -0.000000319 22 6 -0.000000037 -0.000001051 -0.000000504 23 6 -0.000000365 -0.000001116 -0.000000518 24 6 -0.000000471 -0.000000947 -0.000000449 25 6 -0.000000324 -0.000000674 -0.000000428 26 6 0.000000106 0.000000470 0.000000231 27 6 0.000000035 0.000000455 0.000000064 28 6 0.000000013 0.000000663 0.000000163 29 6 0.000000168 0.000000884 0.000000355 30 6 0.000000267 0.000000957 0.000000364 31 6 0.000000207 0.000000766 0.000000366 32 1 0.000000492 -0.000000720 0.000000408 33 1 0.000000559 0.000000219 0.000000590 34 1 -0.000000096 -0.000000093 -0.000000088 35 1 0.000000012 0.000000651 0.000000157 36 1 -0.000000137 -0.000000069 -0.000000138 37 1 -0.000000132 -0.000000544 -0.000000233 38 1 -0.000000223 -0.000001080 -0.000000510 39 1 -0.000000532 -0.000001038 -0.000000701 40 1 -0.000000396 -0.000000507 -0.000000475 41 1 -0.000000070 0.000000247 -0.000000020 42 1 0.000000160 0.000001050 0.000000398 43 1 0.000000309 0.000001156 0.000000556 44 1 0.000000416 0.000000329 0.000000472 45 1 0.000000316 -0.000000006 0.000000283 46 1 -0.000000410 0.000000446 -0.000000311 47 1 -0.000000406 0.000000732 -0.000000244 48 1 -0.000000287 0.000000797 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001728 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000082 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=-6.88D-12 R= 6.61D-02 Trust test= 6.61D-02 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.77448636D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 -0.00000 -0.00000 2.11178 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26133 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85609 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89689 A21 1.91592 0.00000 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-3.12619 D102 0.01442 0.00000 0.00000 0.00000 0.00000 0.01443 D103 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-7.384013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976999 7.926791 6.671608 2 9 0 -1.995486 10.816271 2.821796 3 9 0 2.361808 9.384857 -0.060029 4 8 0 1.085300 8.420464 4.463567 5 7 0 1.126556 11.194128 5.091354 6 7 0 2.136190 10.915729 5.946961 7 7 0 2.712299 12.610434 4.572634 8 7 0 -0.491011 7.381818 6.489707 9 7 0 3.766934 4.254368 11.993140 10 6 0 3.059145 11.788231 5.596825 11 6 0 1.491624 12.203734 4.282776 12 6 0 -0.102540 10.427950 5.113341 13 6 0 -0.055460 9.191610 4.176693 14 6 0 -1.349963 8.337163 4.372013 15 6 0 -1.364776 7.114918 3.443284 16 6 0 -1.476349 7.878743 5.801885 17 6 0 -2.193018 7.230545 8.033395 18 6 0 -0.873606 7.014405 7.765435 19 6 0 2.984406 4.723121 11.280970 20 6 0 0.121744 6.432065 8.682922 21 6 0 -0.114271 6.373327 10.060598 22 6 0 0.817918 5.811738 10.914938 23 6 0 2.013771 5.303404 10.398927 24 6 0 2.264785 5.364230 9.025723 25 6 0 1.323474 5.924991 8.179343 26 6 0 0.066497 9.650692 2.727066 27 6 0 1.175803 9.299320 1.962198 28 6 0 1.278338 9.739991 0.654542 29 6 0 0.313171 10.529149 0.055913 30 6 0 -0.798745 10.887106 0.807600 31 6 0 -0.898477 10.445624 2.113502 32 1 0 4.014050 11.838705 6.100930 33 1 0 0.844484 12.606650 3.517197 34 1 0 0.922079 7.982258 5.321115 35 1 0 -2.207825 8.970828 4.138279 36 1 0 -2.743204 7.005243 8.934131 37 1 0 -1.027465 6.784472 10.475262 38 1 0 0.628487 5.772206 11.981182 39 1 0 3.192541 4.970396 8.627334 40 1 0 1.512880 5.967134 7.114046 41 1 0 1.952804 8.684048 2.394473 42 1 0 0.432526 10.852788 -0.970797 43 1 0 -1.588978 11.502847 0.395247 44 1 0 -0.928873 11.082249 4.836448 45 1 0 -0.243784 10.104488 6.143908 46 1 0 -0.480460 6.499502 3.616479 47 1 0 -2.253801 6.508260 3.627325 48 1 0 -1.373883 7.424013 2.396780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912587 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649885 4.233975 4.798171 0.000000 5 N 5.478308 3.878249 5.597862 2.844122 0.000000 6 N 5.966872 5.181438 6.203096 3.087260 1.352380 7 N 7.662266 5.333638 5.655860 4.496095 2.188510 8 N 2.551514 5.245235 7.419554 2.769257 4.370998 9 N 9.342700 12.664029 13.174794 9.013434 10.137383 10 C 7.245752 5.847631 6.185667 4.064750 2.084073 11 C 6.630788 4.027338 5.250070 3.809320 1.344015 12 C 4.116613 2.997535 5.824501 2.421398 1.448513 13 C 4.044719 2.870360 4.881634 1.406520 2.498769 14 C 2.846716 2.994303 5.875194 2.438407 3.848746 15 C 3.698712 3.805792 5.595825 2.957753 5.055969 16 C 1.735131 4.216575 7.166719 2.940510 4.274546 17 C 1.718677 6.329077 9.533678 4.990686 5.948543 18 C 2.540309 6.336590 8.793454 4.088599 5.349901 19 C 8.188289 11.553503 12.277527 7.984606 9.145321 20 C 3.985198 7.619496 9.496107 4.762890 6.048657 21 C 4.700396 8.699366 10.845615 6.079185 7.033716 22 C 6.072949 9.922679 11.644771 6.963988 7.935964 23 C 6.758910 10.192094 11.232505 6.768059 7.978604 24 C 6.291652 9.293190 9.936083 5.616495 7.124784 25 C 4.977403 7.977683 8.996447 4.482310 6.110504 26 C 5.272012 2.370511 3.620362 2.359419 3.015921 27 C 6.427141 3.618994 2.345917 2.652814 3.658461 28 C 7.589511 4.071031 1.345600 4.035726 4.671494 29 C 7.833575 3.614200 2.349417 4.946731 5.143875 30 C 6.920610 2.343969 3.605361 4.795836 4.706548 31 C 5.607236 1.357382 4.059424 3.682316 3.678127 32 H 8.031408 6.921893 6.834375 4.789875 3.126075 33 H 6.815800 3.428480 5.047650 4.298577 2.133718 34 H 4.126709 4.773931 5.744285 0.976757 3.226564 35 H 2.845943 2.276813 6.219225 3.354607 4.119407 36 H 2.454164 7.241799 10.612192 6.053613 6.876681 37 H 4.424180 8.704483 11.368445 6.578809 7.285008 38 H 6.770033 10.780639 12.690406 7.983513 8.781518 39 H 7.115362 9.736229 9.779972 5.803481 7.450255 40 H 4.918844 7.365200 7.991800 3.636852 5.618007 41 H 6.570409 4.507546 2.585150 2.259024 3.775759 42 H 8.865251 4.503370 2.589682 5.989544 6.111290 43 H 7.355779 2.554364 4.505760 5.762298 5.433493 44 H 4.185636 2.295045 6.138827 3.358724 2.074194 45 H 3.534302 3.822502 6.767261 2.725059 2.042797 46 H 4.195674 4.643417 5.469961 2.619018 5.176608 47 H 3.435535 4.390281 6.570787 3.937692 5.960499 48 H 4.593138 3.474830 4.882234 3.363347 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436810 6.424546 0.000000 9 N 9.142721 11.224974 7.628815 0.000000 10 C 1.317460 1.358414 5.728641 9.908225 0.000000 11 C 2.200894 1.318890 5.661471 11.305715 2.087221 12 C 2.438189 3.602627 3.365147 10.020858 3.475684 13 C 3.302993 4.416517 2.969021 10.004195 4.296508 14 C 4.613321 5.899412 2.476916 10.046564 5.731516 15 C 5.742066 6.935320 3.180471 10.373873 6.785917 16 C 4.721733 6.437758 1.300356 8.885931 5.991398 17 C 6.056057 8.061154 2.302756 7.749726 7.368487 18 C 5.252242 7.373482 1.381612 6.857544 6.554297 19 C 8.217026 10.357873 6.488713 1.157267 9.068124 20 C 5.625542 7.859879 2.467324 5.383988 6.844036 21 C 6.528399 8.775463 3.729644 4.825812 7.701754 22 C 7.243574 9.488718 4.874538 3.504942 8.308062 23 C 7.164718 9.371571 5.086820 2.591442 8.136706 24 C 6.349366 8.516910 4.253992 3.506253 7.325035 25 C 5.527341 7.722198 2.875686 4.827684 6.637736 26 C 4.031337 4.377952 4.429004 11.343443 4.664819 27 C 4.406070 4.487613 5.191668 11.523251 4.790842 28 C 5.488895 5.064300 6.537639 12.839353 5.638504 29 C 6.178777 5.521623 7.207365 13.921162 6.310893 30 C 5.918420 5.428883 6.683419 13.782415 6.215467 31 C 4.911783 4.875596 5.357621 12.558064 5.440488 32 H 2.098082 2.150770 6.349060 9.607361 1.080977 33 H 3.229779 2.145388 6.157779 12.253284 3.146329 34 H 3.235893 5.018479 1.929497 8.155139 4.373614 35 H 5.091605 6.135391 3.316869 10.938080 6.148666 36 H 6.929904 8.955632 3.345055 7.701088 8.226898 37 H 6.897935 9.097730 4.065619 5.629533 8.095501 38 H 8.070987 10.295156 5.830988 3.486234 9.102784 39 H 6.606608 8.662645 4.894176 3.488736 7.462215 40 H 5.122421 7.213239 2.531148 5.640912 6.211125 41 H 4.199310 4.553869 4.943579 10.726022 4.595106 42 H 7.124733 6.246304 8.280077 14.923844 7.134974 43 H 6.711417 6.097401 7.438471 14.688001 6.981612 44 H 3.264288 3.957661 4.076540 10.949375 4.120785 45 H 2.522138 4.181758 2.755654 9.193655 3.747484 46 H 5.637470 6.960706 3.005667 9.656575 6.664925 47 H 6.639165 7.924158 3.473293 10.550647 7.744961 48 H 6.092330 6.951992 4.187278 11.338641 6.995601 11 12 13 14 15 11 C 0.000000 12 C 2.526778 0.000000 13 C 3.387862 1.551793 0.000000 14 C 4.799265 2.544999 1.563319 0.000000 15 C 5.895745 3.918993 2.562195 1.535135 0.000000 16 C 5.460961 2.976558 2.526616 1.506870 2.481707 17 C 7.237150 4.808348 4.825876 3.916767 4.665669 18 C 6.682242 4.390949 4.276523 3.673135 4.351130 19 C 10.351942 8.950640 8.926306 8.920860 9.277144 20 C 7.385799 5.362770 5.287021 4.937536 5.489065 21 C 8.363956 6.396518 6.524301 6.143581 6.775143 22 C 9.235641 7.470956 7.588826 7.340801 7.892278 23 C 9.235503 7.660103 7.623390 7.539370 7.942112 24 C 8.358956 6.822919 6.598899 6.600133 6.884929 25 C 7.391490 5.631210 5.347286 5.240382 5.574304 26 C 3.311985 2.515356 1.525467 2.537236 2.998609 27 C 3.731011 3.582969 2.536060 3.621111 3.663300 28 C 4.390854 4.718157 3.805955 4.763978 4.653401 29 C 4.696738 5.075494 4.348072 5.118548 5.093797 30 C 4.365335 4.385765 3.844213 4.417136 4.636445 31 C 3.675497 3.103685 2.557339 3.122549 3.616539 32 H 3.130745 4.462272 5.222136 6.634951 7.636033 33 H 1.080389 2.862039 3.592678 4.875944 5.919917 34 H 4.384449 2.659779 1.930756 2.487756 3.083542 35 H 4.915128 2.739740 2.164000 1.091829 2.153637 36 H 8.160464 5.769442 5.885353 4.952581 5.662286 37 H 8.605876 6.548329 6.812568 6.305911 7.047815 38 H 10.068516 8.329321 8.548108 8.269990 8.869705 39 H 8.607525 7.279464 6.940920 7.076526 7.227897 40 H 6.849213 5.148911 4.635189 4.618621 4.803416 41 H 4.020767 3.828561 2.732591 3.865134 3.816872 42 H 5.526913 6.122379 5.430866 6.168570 6.056904 43 H 5.009414 5.062145 4.689651 5.088550 5.347403 44 H 2.724534 1.089772 2.184637 2.815761 4.227366 45 H 3.298832 1.089333 2.176866 2.736180 4.181808 46 H 6.072176 4.220915 2.782429 2.168840 1.091215 47 H 6.848083 4.711702 3.512104 2.171720 1.091911 48 H 5.883353 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738001 6.606031 5.700283 0.000000 20 C 3.598215 2.533295 1.473643 4.226722 0.000000 21 C 4.717856 3.027468 2.501068 3.716758 1.398980 22 C 5.973231 4.402505 3.771874 2.452088 2.418959 23 C 6.320294 5.196797 4.266117 1.434176 2.792547 24 C 5.541840 4.933544 3.763097 2.452553 2.418761 25 C 4.160344 3.753864 2.487027 3.717967 1.398167 26 C 3.869714 6.254570 5.763589 10.293902 6.770143 27 C 4.878026 7.244875 6.564942 10.538129 7.382433 28 C 6.127616 8.532005 7.913563 11.874369 8.759850 29 C 6.575958 8.988992 8.555617 12.916941 9.552383 30 C 5.869606 8.217454 7.963346 12.727861 9.094800 31 C 4.530671 6.859861 6.611976 11.483305 7.765744 32 H 6.776075 7.968516 7.066373 8.861406 7.144822 33 H 5.741008 7.650161 7.229977 11.269670 8.082857 34 H 2.448328 4.198258 3.183697 7.098947 3.787530 35 H 2.120210 4.266231 4.331742 9.798996 5.703156 36 H 3.489827 1.079255 2.204843 6.597064 2.932502 37 H 4.820725 2.742301 2.723914 4.581860 2.158091 38 H 6.859413 5.066821 4.644553 2.672308 3.401577 39 H 6.183864 5.870714 4.631889 2.673247 3.401376 40 H 3.783055 4.021827 2.686335 4.590884 2.147740 41 H 4.900822 7.148283 6.294722 9.783811 6.925950 42 H 7.639239 10.054333 9.631247 13.935233 10.622320 43 H 6.509880 8.772612 8.658957 13.615414 9.865341 44 H 3.390317 5.162766 5.012921 9.863272 6.125632 45 H 2.567125 3.953381 3.546073 8.109854 4.479608 46 H 2.769494 4.793373 4.199229 8.596816 5.102552 47 H 2.685398 4.465292 4.391477 9.444777 5.586419 48 H 3.436861 5.699108 5.407449 10.257599 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398118 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034581 9.074330 9.030407 7.929647 6.722214 27 C 8.706882 9.614721 9.372723 8.158689 7.075365 28 C 10.087005 10.996313 10.732065 9.497212 8.436758 29 C 10.841922 11.850197 11.712318 10.532933 9.391970 30 C 10.317978 11.425028 11.449085 10.364600 9.136137 31 C 8.964090 10.093770 10.177028 9.143609 7.884644 32 H 7.911533 8.349507 8.073665 7.316636 6.821364 33 H 9.087883 10.044805 10.102616 9.209439 8.161471 34 H 5.111299 6.001072 5.843991 4.730862 3.544423 35 H 6.797340 8.065859 8.394498 7.543136 6.170688 36 H 2.929085 4.246133 5.260295 5.270794 4.274871 37 H 1.083933 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388492 2.140879 1.082824 41 H 8.269322 9.062916 8.689290 7.422398 6.439966 42 H 11.918735 12.916324 12.750163 11.550406 10.430822 43 H 11.041093 12.200237 12.307986 11.270281 10.009346 44 H 7.080202 8.232716 8.543734 7.774652 6.545634 45 H 5.410988 6.505201 6.800894 6.088335 4.905862 46 H 6.455748 7.444885 7.324851 6.171315 4.940037 47 H 6.781061 7.939138 8.094346 7.132259 5.818759 48 H 7.837389 8.942172 8.944694 7.837442 6.554451 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392679 2.374772 2.713855 2.389297 1.382112 32 H 5.635027 5.624341 6.446073 7.207889 7.217193 33 H 3.157098 3.669636 4.074403 4.071706 3.605406 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761572 4.036357 4.988123 5.044750 4.092805 36 H 7.308931 8.320412 9.602252 10.029062 9.213593 37 H 8.333458 9.146098 10.511821 11.152702 10.504648 38 H 10.049734 10.635795 12.019085 12.842896 12.371263 39 H 8.154170 8.199442 9.485706 10.614130 10.587071 40 H 5.908148 6.144804 7.484294 8.489318 8.325924 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407119 3.867154 3.375855 2.163656 1.083347 44 H 2.736715 3.983692 4.915463 4.970121 4.035670 45 H 3.460783 4.488900 5.708140 6.128150 5.421869 46 H 3.319671 3.649498 4.729399 5.435581 5.219404 47 H 4.008631 4.724918 5.635382 5.959184 5.407618 48 H 2.672430 3.194767 3.928540 4.238830 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478671 0.000000 33 H 3.110998 4.160716 0.000000 34 H 4.435243 5.004056 4.964388 0.000000 35 H 2.826506 7.126601 4.787645 3.488936 0.000000 36 H 7.858767 8.777805 8.578487 5.238583 5.210599 37 H 9.129058 8.372391 9.263727 5.639207 6.806670 38 H 11.024680 9.101748 10.880962 7.023320 8.932356 39 H 9.441640 7.364188 9.483631 5.015715 8.082019 40 H 7.132808 6.462012 7.580716 2.761227 5.632141 41 H 3.363317 5.285680 4.227966 3.181215 4.520392 42 H 3.383823 7.988033 4.836097 6.933092 6.051107 43 H 2.132349 8.003845 4.109343 6.554703 4.561182 44 H 2.796542 5.157870 2.684961 3.642920 2.565396 45 H 4.097459 4.597663 3.787447 2.557359 3.027406 46 H 4.243296 7.408117 6.250008 2.659222 3.059987 47 H 4.430733 8.591758 6.841189 3.889448 2.515438 48 H 3.071871 7.889236 5.747715 3.759630 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.708843 2.456553 0.000000 39 H 6.282340 4.951178 4.297158 0.000000 40 H 4.743904 4.291756 4.950673 2.470787 0.000000 41 H 8.224232 8.819838 10.106316 7.360483 5.463471 42 H 11.090377 12.234993 13.914183 11.590701 9.507969 43 H 9.719733 11.143836 13.114545 11.545696 9.241640 44 H 6.058447 7.090616 9.037099 8.289247 6.108519 45 H 4.861868 5.513374 7.321427 6.658426 4.598340 46 H 5.801138 6.886460 8.469178 6.398263 4.060763 47 H 5.352447 6.962358 8.867710 7.551672 5.161194 48 H 6.692336 8.111159 9.929689 8.105077 5.719134 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474223 5.969100 4.509646 0.000000 45 H 4.571751 7.185846 6.067294 1.770541 0.000000 46 H 3.490890 6.389660 6.052984 4.763504 4.409063 47 H 4.893823 6.872700 5.986169 4.913124 4.827650 48 H 3.557322 5.134218 4.548548 4.419582 4.743737 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301519 0.0724436 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4755599707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000016 0.000024 -0.000030 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1282 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 1505. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000128 0.000000326 0.000000049 2 9 0.000000291 0.000000828 0.000000499 3 9 -0.000000018 0.000000559 0.000000064 4 8 -0.000000033 0.000000066 -0.000000039 5 7 0.000000476 0.000000031 0.000000587 6 7 0.000000452 -0.000000561 0.000000153 7 7 0.000000536 -0.000000128 0.000000751 8 7 -0.000000207 0.000000029 -0.000000321 9 7 -0.000000518 -0.000001626 -0.000000845 10 6 0.000000613 -0.000000460 0.000000419 11 6 0.000000473 -0.000000127 0.000000370 12 6 0.000000392 0.000000344 0.000000317 13 6 0.000000018 0.000000049 0.000000192 14 6 -0.000000050 0.000000607 -0.000000024 15 6 -0.000000382 0.000000570 -0.000000196 16 6 0.000000020 0.000000219 -0.000000054 17 6 -0.000000070 0.000000022 -0.000000129 18 6 -0.000000231 -0.000000269 -0.000000005 19 6 -0.000000275 -0.000001514 -0.000000574 20 6 -0.000000258 -0.000000470 -0.000000426 21 6 -0.000000255 -0.000000732 -0.000000317 22 6 -0.000000537 -0.000000890 -0.000000389 23 6 -0.000000271 -0.000001136 -0.000000623 24 6 -0.000000343 -0.000000892 -0.000000739 25 6 -0.000000345 -0.000000525 -0.000000498 26 6 0.000000075 0.000000557 0.000000139 27 6 -0.000000025 0.000000433 0.000000145 28 6 0.000000053 0.000000659 0.000000110 29 6 0.000000129 0.000000891 0.000000350 30 6 0.000000198 0.000000972 0.000000497 31 6 0.000000274 0.000000736 0.000000261 32 1 0.000000615 -0.000000749 0.000000462 33 1 0.000000630 0.000000247 0.000000717 34 1 -0.000000098 -0.000000067 -0.000000134 35 1 0.000000060 0.000000625 0.000000187 36 1 -0.000000165 -0.000000034 -0.000000164 37 1 -0.000000091 -0.000000665 -0.000000238 38 1 -0.000000253 -0.000001155 -0.000000433 39 1 -0.000000442 -0.000000981 -0.000000696 40 1 -0.000000334 -0.000000471 -0.000000431 41 1 -0.000000084 0.000000228 -0.000000024 42 1 0.000000183 0.000001053 0.000000368 43 1 0.000000331 0.000001161 0.000000578 44 1 0.000000399 0.000000276 0.000000484 45 1 0.000000222 -0.000000021 0.000000272 46 1 -0.000000370 0.000000440 -0.000000296 47 1 -0.000000368 0.000000755 -0.000000249 48 1 -0.000000290 0.000000791 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001626 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000066 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= 4.27D-11 DEPred=-7.38D-11 R=-5.79D-01 Trust test=-5.79D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.13921494D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54272 0.45728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 -0.00000 0.00000 -0.00000 3.24783 R3 2.56508 0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 -0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 -0.00000 -0.00000 0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 -0.00000 0.00000 -0.00000 2.49234 R13 2.45732 -0.00000 -0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 0.00000 2.04275 R17 2.04164 -0.00000 -0.00000 0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 -0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 -0.00000 0.00000 2.57680 R30 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 -0.00000 0.00000 2.71020 R33 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 -0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26133 -0.00000 -0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 -0.00000 0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 0.00000 -0.00000 2.00683 A10 2.12449 -0.00000 -0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 -0.00000 0.00000 2.14570 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 0.00000 -0.00000 -0.00000 -0.00000 1.89860 A17 1.85609 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 -0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 -0.00000 0.00000 -0.00000 1.91600 A20 1.89689 -0.00000 -0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 -0.00000 0.00000 -0.00000 1.92458 A23 1.86918 0.00000 -0.00000 0.00000 -0.00000 1.86918 A24 1.91232 0.00000 -0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 -0.00000 -0.00000 0.00000 -0.00000 1.92774 A27 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 -0.00000 0.00000 1.93294 A29 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 0.00000 -0.00000 0.00000 -0.00000 1.90821 A31 1.90179 0.00000 -0.00000 0.00000 -0.00000 1.90179 A32 1.88999 -0.00000 -0.00000 -0.00000 -0.00000 1.88998 A33 1.92323 -0.00000 -0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 -0.00000 -0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A37 1.89518 0.00000 0.00000 -0.00000 0.00000 1.89518 A38 1.88832 0.00000 -0.00000 0.00000 0.00000 1.88832 A39 1.98318 -0.00000 -0.00000 0.00000 -0.00000 1.98318 A40 2.14093 -0.00000 -0.00000 0.00000 -0.00000 2.14093 A41 2.15871 0.00000 0.00000 -0.00000 0.00000 2.15871 A42 1.92824 0.00000 0.00000 0.00000 0.00000 1.92824 A43 2.10984 -0.00000 -0.00000 -0.00000 -0.00000 2.10984 A44 2.24488 0.00000 0.00000 0.00000 0.00000 2.24489 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 0.00000 0.00000 -0.00000 0.00000 2.08625 A47 2.20662 -0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A49 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A50 2.07654 0.00000 -0.00000 -0.00000 -0.00000 2.07654 A51 2.10768 0.00000 0.00000 0.00000 0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07758 -0.00000 -0.00000 -0.00000 -0.00000 2.07758 A54 2.08974 -0.00000 0.00000 -0.00000 0.00000 2.08974 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0.00000 0.00000 2.07449 A74 2.14012 -0.00000 -0.00000 0.00000 -0.00000 2.14012 A75 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 -0.00000 -0.00000 -0.00000 -0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 -0.00000 -0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 -0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 -0.00000 -0.00000 -0.00000 2.07825 A82 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 -0.00000 0.00000 -0.00000 3.14103 A85 3.14236 -0.00000 -0.00000 -0.00000 -0.00000 3.14236 D1 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11359 -0.00000 -0.00000 0.00000 -0.00000 3.11359 D3 0.00692 0.00000 0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 -0.00000 -0.00000 -0.00000 -0.00000 -3.11407 D5 1.25995 0.00000 -0.00001 0.00000 -0.00001 1.25994 D6 -0.84856 -0.00000 -0.00001 0.00000 -0.00001 -0.84857 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.936664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977004 7.926780 6.671603 2 9 0 -1.995476 10.816283 2.821808 3 9 0 2.361797 9.384847 -0.060039 4 8 0 1.085299 8.420449 4.463559 5 7 0 1.126570 11.194119 5.091348 6 7 0 2.136221 10.915705 5.946930 7 7 0 2.712299 12.610440 4.572627 8 7 0 -0.491012 7.381819 6.489709 9 7 0 3.766934 4.254391 11.993156 10 6 0 3.059168 11.788216 5.596794 11 6 0 1.491620 12.203742 4.282783 12 6 0 -0.102526 10.427941 5.113345 13 6 0 -0.055457 9.191604 4.176692 14 6 0 -1.349964 8.337165 4.372013 15 6 0 -1.364789 7.114923 3.443282 16 6 0 -1.476350 7.878742 5.801885 17 6 0 -2.193024 7.230534 8.033390 18 6 0 -0.873610 7.014400 7.765434 19 6 0 2.984406 4.723139 11.280983 20 6 0 0.121741 6.432064 8.682924 21 6 0 -0.114294 6.373293 10.060595 22 6 0 0.817896 5.811710 10.914939 23 6 0 2.013770 5.303415 10.398936 24 6 0 2.264802 5.364275 9.025737 25 6 0 1.323491 5.925029 8.179353 26 6 0 0.066498 9.650690 2.727066 27 6 0 1.175798 9.299313 1.962193 28 6 0 1.278331 9.739986 0.654537 29 6 0 0.313167 10.529153 0.055915 30 6 0 -0.798743 10.887116 0.807607 31 6 0 -0.898473 10.445630 2.113509 32 1 0 4.014082 11.838682 6.100882 33 1 0 0.844465 12.606672 3.517225 34 1 0 0.922081 7.982247 5.321109 35 1 0 -2.207823 8.970836 4.138284 36 1 0 -2.743213 7.005229 8.934124 37 1 0 -1.027504 6.784406 10.475255 38 1 0 0.628449 5.772152 11.981179 39 1 0 3.192574 4.970472 8.627354 40 1 0 1.512912 5.967198 7.114061 41 1 0 1.952797 8.684034 2.394463 42 1 0 0.432521 10.852794 -0.970795 43 1 0 -1.588974 11.502863 0.395260 44 1 0 -0.928860 11.082242 4.836460 45 1 0 -0.243763 10.104476 6.143912 46 1 0 -0.480475 6.499500 3.616473 47 1 0 -2.253816 6.508270 3.627324 48 1 0 -1.373897 7.424020 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912591 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649889 4.233975 4.798171 0.000000 5 N 5.478323 3.878240 5.597860 2.844129 0.000000 6 N 5.966900 5.181428 6.203071 3.087252 1.352380 7 N 7.662281 5.333621 5.655872 4.496115 2.188510 8 N 2.551514 5.245231 7.419557 2.769258 4.370997 9 N 9.342702 12.664021 13.174805 9.013436 10.137371 10 C 7.245776 5.847617 6.185650 4.064755 2.084073 11 C 6.630796 4.027323 5.250093 3.809341 1.344015 12 C 4.116625 2.997534 5.824502 2.421399 1.448513 13 C 4.044724 2.870360 4.881634 1.406520 2.498770 14 C 2.846715 2.994303 5.875193 2.438406 3.848747 15 C 3.698703 3.805794 5.595824 2.957752 5.055970 16 C 1.735131 4.216574 7.166719 2.940511 4.274550 17 C 1.718676 6.329077 9.533680 4.990691 5.948557 18 C 2.540310 6.336588 8.793458 4.088603 5.349907 19 C 8.188291 11.553496 12.277537 7.984608 9.145311 20 C 3.985199 7.619492 9.496113 4.762894 6.048658 21 C 4.700394 8.699371 10.845631 6.079201 7.033742 22 C 6.072948 9.922681 11.644787 6.964002 7.935982 23 C 6.758911 10.192087 11.232514 6.768062 7.978597 24 C 6.291654 9.293175 9.936082 5.616484 7.124751 25 C 4.977406 7.977669 8.996444 4.482296 6.110472 26 C 5.272015 2.370511 3.620362 2.359419 3.015917 27 C 6.427142 3.618994 2.345918 2.652814 3.658460 28 C 7.589511 4.071031 1.345600 4.035727 4.671491 29 C 7.833575 3.614200 2.349418 4.946731 5.143869 30 C 6.920611 2.343969 3.605362 4.795836 4.706540 31 C 5.607238 1.357382 4.059424 3.682316 3.678120 32 H 8.031437 6.921879 6.834346 4.789875 3.126075 33 H 6.815799 3.428464 5.047700 4.298606 2.133718 34 H 4.126714 4.773930 5.744286 0.976757 3.226566 35 H 2.845943 2.276813 6.219224 3.354607 4.119405 36 H 2.454163 7.241799 10.612194 6.053619 6.876696 37 H 4.424177 8.704497 11.368468 6.578834 7.285057 38 H 6.770031 10.780646 12.690429 7.983533 8.781550 39 H 7.115365 9.736208 9.779963 5.803459 7.450201 40 H 4.918849 7.365178 7.991785 3.636819 5.617948 41 H 6.570411 4.507546 2.585150 2.259024 3.775761 42 H 8.865250 4.503370 2.589682 5.989544 6.111284 43 H 7.355779 2.554363 4.505760 5.762298 5.433484 44 H 4.185640 2.295044 6.138832 3.358725 2.074192 45 H 3.534321 3.822505 6.767260 2.725057 2.042798 46 H 4.195665 4.643418 5.469960 2.619017 5.176611 47 H 3.435521 4.390282 6.570786 3.937691 5.960500 48 H 4.593130 3.474833 4.882233 3.363346 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436813 6.424553 0.000000 9 N 9.142711 11.224975 7.628817 0.000000 10 C 1.317460 1.358414 5.728648 9.908224 0.000000 11 C 2.200894 1.318890 5.661474 11.305710 2.087221 12 C 2.438189 3.602627 3.365139 10.020841 3.475684 13 C 3.302986 4.416523 2.969019 10.004192 4.296507 14 C 4.613320 5.899416 2.476917 10.046567 5.731517 15 C 5.742061 6.935328 3.180477 10.373889 6.785918 16 C 4.721743 6.437765 1.300355 8.885932 5.991408 17 C 6.056085 8.061171 2.302756 7.749727 7.368513 18 C 5.252258 7.373495 1.381613 6.857545 6.554316 19 C 8.217019 10.357876 6.488714 1.157267 9.068125 20 C 5.625551 7.859889 2.467325 5.383989 6.844051 21 C 6.528442 8.775502 3.729648 4.825812 7.701803 22 C 7.243608 9.488752 4.874541 3.504942 8.308104 23 C 7.164715 9.371576 5.086822 2.591442 8.136711 24 C 6.349327 8.516886 4.253991 3.506254 7.325004 25 C 5.527304 7.722175 2.875683 4.827685 6.637706 26 C 4.031320 4.377954 4.429004 11.343442 4.664808 27 C 4.406049 4.487623 5.191670 11.523256 4.790829 28 C 5.488872 5.064305 6.537641 12.839360 5.638486 29 C 6.178755 5.521619 7.207366 13.921166 6.310872 30 C 5.918402 5.428871 6.683418 13.782414 6.215447 31 C 4.911768 4.875586 5.357620 12.558061 5.440472 32 H 2.098082 2.150770 6.349069 9.607364 1.080977 33 H 3.229779 2.145388 6.157780 12.253278 3.146329 34 H 3.235887 5.018494 1.929500 8.155140 4.373619 35 H 5.091605 6.135387 3.316868 10.938080 6.148665 36 H 6.929937 8.955650 3.345055 7.701091 8.226929 37 H 6.898008 9.097792 4.065625 5.629532 8.095578 38 H 8.071039 10.295206 5.830992 3.486234 9.102845 39 H 6.606538 8.662597 4.894173 3.488737 7.462153 40 H 5.122346 7.213188 2.531142 5.640912 6.211060 41 H 4.199288 4.553889 4.943582 10.726030 4.595098 42 H 7.124709 6.246298 8.280079 14.923849 7.134951 43 H 6.711399 6.097383 7.438470 14.687998 6.981591 44 H 3.264292 3.957655 4.076527 10.949353 4.120785 45 H 2.522146 4.181758 2.755643 9.193630 3.747489 46 H 5.637463 6.960720 3.005675 9.656595 6.664928 47 H 6.639163 7.924164 3.473300 10.550665 7.744963 48 H 6.092321 6.951997 4.187284 11.338657 6.995597 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387872 1.551793 0.000000 14 C 4.799268 2.544999 1.563319 0.000000 15 C 5.895754 3.918993 2.562195 1.535135 0.000000 16 C 5.460965 2.976558 2.526617 1.506870 2.481707 17 C 7.237158 4.808353 4.825879 3.916767 4.665665 18 C 6.682248 4.390947 4.276524 3.673136 4.351134 19 C 10.351938 8.950624 8.926303 8.920863 9.277158 20 C 7.385802 5.362763 5.287020 4.937537 5.489072 21 C 8.363982 6.396530 6.524312 6.143585 6.775145 22 C 9.235663 7.470961 7.588834 7.340805 7.892283 23 C 9.235501 7.660088 7.623387 7.539373 7.942125 24 C 8.358931 6.822886 6.598885 6.600133 6.884947 25 C 7.391465 5.631176 5.347270 5.240381 5.574322 26 C 3.311994 2.515356 1.525467 2.537236 2.998610 27 C 3.731030 3.582970 2.536060 3.621110 3.663300 28 C 4.390871 4.718158 3.805955 4.763977 4.653401 29 C 4.696745 5.075494 4.348072 5.118547 5.093796 30 C 4.365331 4.385765 3.844213 4.417135 4.636446 31 C 3.675494 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222133 6.634952 7.636032 33 H 1.080389 2.862037 3.592694 4.875949 5.919931 34 H 4.384463 2.659775 1.930755 2.487758 3.083546 35 H 4.915124 2.739740 2.164000 1.091829 2.153637 36 H 8.160473 5.769449 5.885357 4.952580 5.662281 37 H 8.605922 6.548360 6.812589 6.305918 7.047812 38 H 10.068551 8.329337 8.548122 8.269995 8.869708 39 H 8.607481 7.279417 6.940897 7.076525 7.227920 40 H 6.849166 5.148858 4.635160 4.618618 4.803441 41 H 4.020793 3.828561 2.732591 3.865133 3.816871 42 H 5.526919 6.122380 5.430866 6.168569 6.056904 43 H 5.009404 5.062145 4.689651 5.088550 5.347403 44 H 2.724526 1.089772 2.184637 2.815757 4.227363 45 H 3.298829 1.089333 2.176866 2.736182 4.181809 46 H 6.072190 4.220914 2.782429 2.168840 1.091215 47 H 6.848089 4.711701 3.512104 2.171720 1.091911 48 H 5.883361 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606032 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717859 3.027465 2.501068 3.716758 1.398980 22 C 5.973233 4.402502 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792547 24 C 5.541840 4.933547 3.763098 2.452553 2.418761 25 C 4.160343 3.753868 2.487028 3.717968 1.398167 26 C 3.869714 6.254572 5.763591 10.293902 6.770144 27 C 4.878026 7.244877 6.564945 10.538134 7.382437 28 C 6.127617 8.532006 7.913566 11.874375 8.759854 29 C 6.575958 8.988993 8.555619 12.916944 9.552385 30 C 5.869606 8.217454 7.963347 12.727860 9.094800 31 C 4.530671 6.859862 6.611976 11.483302 7.765743 32 H 6.776088 7.968550 7.066396 8.861412 7.144842 33 H 5.741008 7.650160 7.229977 11.269666 8.082856 34 H 2.448331 4.198264 3.183702 7.098947 3.787533 35 H 2.120210 4.266230 4.331742 9.798995 5.703155 36 H 3.489827 1.079255 2.204843 6.597067 2.932503 37 H 4.820729 2.742293 2.723914 4.581859 2.158092 38 H 6.859416 5.066817 4.644552 2.672308 3.401577 39 H 6.183863 5.870719 4.631890 2.673248 3.401376 40 H 3.783053 4.021833 2.686337 4.590884 2.147741 41 H 4.900823 7.148286 6.294726 9.783819 6.925956 42 H 7.639239 10.054333 9.631249 13.935238 10.622322 43 H 6.509880 8.772612 8.658956 13.615411 9.865340 44 H 3.390310 5.162764 5.012912 9.863250 6.125618 45 H 2.567128 3.953390 3.546070 8.109831 4.479596 46 H 2.769494 4.793370 4.199233 8.596835 5.102562 47 H 2.685398 4.465286 4.391480 9.444794 5.586427 48 H 3.436861 5.699105 5.407452 10.257614 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034592 9.074339 9.030407 7.929637 6.722203 27 C 8.706897 9.614735 9.372728 8.158683 7.075357 28 C 10.087019 10.996327 10.732071 9.497208 8.436752 29 C 10.841934 11.850208 11.712322 10.532927 9.391962 30 C 10.317987 11.425035 11.449085 10.364591 9.136127 31 C 8.964098 10.093776 10.177025 9.143598 7.884632 32 H 7.911592 8.349559 8.073675 7.316604 6.821335 33 H 9.087900 10.044819 10.102613 9.209418 8.161449 34 H 5.111314 6.001084 5.843993 4.730850 3.544409 35 H 6.797343 8.065861 8.394497 7.543133 6.170685 36 H 2.929078 4.246129 5.260297 5.270800 4.274878 37 H 1.083932 2.131891 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402742 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082823 41 H 8.269339 9.062933 8.689297 7.422394 6.439960 42 H 11.918746 12.916336 12.750167 11.550401 10.430815 43 H 11.041100 12.200242 12.307984 11.270270 10.009335 44 H 7.080206 8.232714 8.543714 7.774617 6.545599 45 H 5.410998 6.505202 6.800873 6.088294 4.905821 46 H 6.455752 7.444893 7.324868 6.171339 4.940060 47 H 6.781058 7.939140 8.094362 7.132285 5.818785 48 H 7.837392 8.942179 8.944707 7.837459 6.554467 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635012 5.624321 6.446047 7.207861 7.217168 33 H 3.157122 3.669678 4.074446 4.071736 3.605418 34 H 3.200747 3.616815 4.999346 5.880457 5.636595 35 H 2.761571 4.036356 4.988122 5.044748 4.092804 36 H 7.308933 8.320414 9.602253 10.029063 9.213592 37 H 8.333478 9.146121 10.511843 11.152721 10.504665 38 H 10.049749 10.635814 12.019105 12.842912 12.371275 39 H 8.154151 8.199428 9.485694 10.614117 10.587055 40 H 5.908126 6.144784 7.484277 8.489302 8.325905 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163308 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736718 3.983696 4.915467 4.970125 4.035673 45 H 3.460783 4.488899 5.708139 6.128150 5.421870 46 H 3.319671 3.649497 4.729398 5.435581 5.219405 47 H 4.008632 4.724917 5.635381 5.959184 5.407618 48 H 2.672431 3.194767 3.928539 4.238830 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478652 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435243 5.004059 4.964406 0.000000 35 H 2.826505 7.126600 4.787639 3.488937 0.000000 36 H 7.858767 8.777845 8.578484 5.238589 5.210598 37 H 9.129076 8.372481 9.263759 5.639231 6.806676 38 H 11.024691 9.101824 10.880986 7.023337 8.932358 39 H 9.441621 7.364119 9.483596 5.015694 8.082014 40 H 7.132788 6.461943 7.580677 2.761192 5.632136 41 H 3.363317 5.285663 4.228013 3.181216 4.520391 42 H 3.383823 7.988002 4.836126 6.933093 6.051105 43 H 2.132349 8.003820 4.109342 6.554703 4.561181 44 H 2.796545 5.157871 2.684948 3.642916 2.565391 45 H 4.097460 4.597669 3.787441 2.557352 3.027410 46 H 4.243296 7.408116 6.250029 2.659227 3.059987 47 H 4.430734 8.591759 6.841198 3.889452 2.515438 48 H 3.071872 7.889229 5.747732 3.759633 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316788 0.000000 38 H 4.708835 2.456552 0.000000 39 H 6.282349 4.951177 4.297158 0.000000 40 H 4.743915 4.291756 4.950672 2.470786 0.000000 41 H 8.224236 8.819863 10.106338 7.360469 5.463451 42 H 11.090377 12.235012 13.914200 11.590689 9.507954 43 H 9.719732 11.143850 13.114555 11.545679 9.241622 44 H 6.058446 7.090638 9.037106 8.289200 6.108469 45 H 4.861879 5.513407 7.321440 6.658370 4.598279 46 H 5.801134 6.886459 8.469183 6.398293 4.060795 47 H 5.352439 6.962345 8.867706 7.551707 5.161233 48 H 6.692331 8.111158 9.929693 8.105099 5.719156 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474226 5.969105 4.509649 0.000000 45 H 4.571750 7.185847 6.067296 1.770541 0.000000 46 H 3.490889 6.389660 6.052985 4.763501 4.409062 47 H 4.893822 6.872700 5.986169 4.913120 4.827652 48 H 3.557321 5.134218 4.548549 4.419581 4.743738 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4753538759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000008 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2952 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1721. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2291 265. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 0.000000343 0.000000001 2 9 0.000000289 0.000000827 0.000000450 3 9 -0.000000032 0.000000575 0.000000060 4 8 -0.000000108 0.000000055 -0.000000035 5 7 0.000000692 -0.000000093 0.000000513 6 7 0.000000099 -0.000000244 0.000000071 7 7 0.000000915 -0.000000044 0.000000377 8 7 -0.000000177 -0.000000010 -0.000000278 9 7 -0.000000446 -0.000001685 -0.000000790 10 6 0.000000577 -0.000000671 0.000000727 11 6 0.000000093 -0.000000285 0.000000703 12 6 0.000000438 0.000000302 0.000000349 13 6 0.000000079 0.000000318 0.000000099 14 6 -0.000000081 0.000000435 0.000000048 15 6 -0.000000297 0.000000602 -0.000000190 16 6 -0.000000129 0.000000267 -0.000000066 17 6 -0.000000148 0.000000005 -0.000000116 18 6 -0.000000228 -0.000000184 -0.000000132 19 6 -0.000000566 -0.000001323 -0.000000843 20 6 -0.000000216 -0.000000503 -0.000000347 21 6 -0.000000175 -0.000000713 -0.000000263 22 6 -0.000000170 -0.000001019 -0.000000499 23 6 -0.000000373 -0.000001100 -0.000000572 24 6 -0.000000422 -0.000000926 -0.000000496 25 6 -0.000000274 -0.000000644 -0.000000452 26 6 0.000000115 0.000000490 0.000000160 27 6 -0.000000091 0.000000470 0.000000178 28 6 0.000000065 0.000000625 0.000000170 29 6 0.000000139 0.000000906 0.000000325 30 6 0.000000191 0.000000970 0.000000465 31 6 0.000000301 0.000000691 0.000000393 32 1 0.000000632 -0.000000687 0.000000429 33 1 0.000000662 0.000000255 0.000000651 34 1 -0.000000075 -0.000000070 -0.000000132 35 1 0.000000048 0.000000621 0.000000172 36 1 -0.000000141 -0.000000065 -0.000000140 37 1 -0.000000124 -0.000000583 -0.000000245 38 1 -0.000000235 -0.000001107 -0.000000495 39 1 -0.000000512 -0.000001010 -0.000000696 40 1 -0.000000381 -0.000000485 -0.000000482 41 1 -0.000000075 0.000000245 -0.000000038 42 1 0.000000173 0.000001055 0.000000367 43 1 0.000000318 0.000001162 0.000000550 44 1 0.000000448 0.000000263 0.000000504 45 1 0.000000283 -0.000000007 0.000000219 46 1 -0.000000414 0.000000447 -0.000000313 47 1 -0.000000396 0.000000737 -0.000000247 48 1 -0.000000290 0.000000789 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001685 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000048 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= -2.59D-11 DEPred=-3.94D-11 R= 6.58D-01 Trust test= 6.58D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.17935310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 -0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57680 0.00000 0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 -0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 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 0.000015 0.000004 NO Predicted change in Energy=-5.640152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977001 7.926788 6.671605 2 9 0 -1.995482 10.816275 2.821801 3 9 0 2.361804 9.384855 -0.060033 4 8 0 1.085299 8.420458 4.463563 5 7 0 1.126561 11.194123 5.091352 6 7 0 2.136203 10.915716 5.946948 7 7 0 2.712299 12.610436 4.572633 8 7 0 -0.491012 7.381817 6.489707 9 7 0 3.766935 4.254380 11.993147 10 6 0 3.059155 11.788222 5.596813 11 6 0 1.491622 12.203737 4.282781 12 6 0 -0.102535 10.427946 5.113343 13 6 0 -0.055459 9.191607 4.176692 14 6 0 -1.349964 8.337163 4.372012 15 6 0 -1.364781 7.114919 3.443282 16 6 0 -1.476349 7.878742 5.801884 17 6 0 -2.193020 7.230542 8.033393 18 6 0 -0.873608 7.014403 7.765434 19 6 0 2.984406 4.723130 11.280976 20 6 0 0.121743 6.432065 8.682922 21 6 0 -0.114280 6.373315 10.060597 22 6 0 0.817910 5.811729 10.914939 23 6 0 2.013771 5.303410 10.398931 24 6 0 2.264792 5.364248 9.025729 25 6 0 1.323481 5.925006 8.179347 26 6 0 0.066497 9.650691 2.727066 27 6 0 1.175801 9.299318 1.962196 28 6 0 1.278335 9.739990 0.654540 29 6 0 0.313169 10.529152 0.055914 30 6 0 -0.798745 10.887111 0.807603 31 6 0 -0.898476 10.445626 2.113505 32 1 0 4.014064 11.838691 6.100910 33 1 0 0.844476 12.606661 3.517212 34 1 0 0.922080 7.982253 5.321111 35 1 0 -2.207825 8.970830 4.138280 36 1 0 -2.743208 7.005240 8.934128 37 1 0 -1.027480 6.784447 10.475259 38 1 0 0.628473 5.772187 11.981181 39 1 0 3.192554 4.970426 8.627342 40 1 0 1.512892 5.967158 7.114052 41 1 0 1.952801 8.684043 2.394469 42 1 0 0.432523 10.852793 -0.970796 43 1 0 -1.588977 11.502854 0.395253 44 1 0 -0.928867 11.082246 4.836453 45 1 0 -0.243776 10.104482 6.143909 46 1 0 -0.480465 6.499501 3.616476 47 1 0 -2.253806 6.508263 3.627324 48 1 0 -1.373888 7.424015 2.396778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912587 0.000000 3 F 8.714571 5.416629 0.000000 4 O 4.649887 4.233975 4.798171 0.000000 5 N 5.478312 3.878245 5.597861 2.844125 0.000000 6 N 5.966881 5.181433 6.203084 3.087255 1.352380 7 N 7.662270 5.333632 5.655865 4.496103 2.188510 8 N 2.551514 5.245233 7.419556 2.769258 4.370997 9 N 9.342701 12.664025 13.174799 9.013435 10.137376 10 C 7.245760 5.847626 6.185659 4.064751 2.084073 11 C 6.630789 4.027332 5.250080 3.809328 1.344015 12 C 4.116616 2.997535 5.824501 2.421399 1.448513 13 C 4.044721 2.870360 4.881634 1.406520 2.498769 14 C 2.846715 2.994302 5.875194 2.438406 3.848746 15 C 3.698710 3.805793 5.595825 2.957752 5.055969 16 C 1.735131 4.216574 7.166719 2.940511 4.274547 17 C 1.718676 6.329075 9.533679 4.990688 5.948546 18 C 2.540309 6.336588 8.793456 4.088601 5.349902 19 C 8.188290 11.553499 12.277532 7.984607 9.145314 20 C 3.985198 7.619494 9.496110 4.762892 6.048656 21 C 4.700395 8.699367 10.845622 6.079191 7.033724 22 C 6.072948 9.922678 11.644778 6.963994 7.935968 23 C 6.758911 10.192090 11.232509 6.768060 7.978599 24 C 6.291653 9.293183 9.936084 5.616491 7.124769 25 C 4.977405 7.977677 8.996447 4.482305 6.110490 26 C 5.272013 2.370511 3.620362 2.359418 3.015920 27 C 6.427141 3.618994 2.345918 2.652814 3.658460 28 C 7.589510 4.071031 1.345600 4.035726 4.671493 29 C 7.833575 3.614200 2.349418 4.946731 5.143873 30 C 6.920609 2.343969 3.605362 4.795836 4.706545 31 C 5.607236 1.357382 4.059424 3.682316 3.678124 32 H 8.031418 6.921888 6.834361 4.789873 3.126075 33 H 6.815797 3.428474 5.047673 4.298590 2.133718 34 H 4.126711 4.773930 5.744285 0.976757 3.226564 35 H 2.845943 2.276813 6.219225 3.354607 4.119406 36 H 2.454164 7.241797 10.612193 6.053615 6.876684 37 H 4.424179 8.704487 11.368454 6.578819 7.285025 38 H 6.770032 10.780640 12.690415 7.983521 8.781528 39 H 7.115363 9.736220 9.779970 5.803473 7.450232 40 H 4.918846 7.365192 7.991796 3.636840 5.617983 41 H 6.570410 4.507546 2.585150 2.259024 3.775759 42 H 8.865250 4.503370 2.589682 5.989543 6.111288 43 H 7.355777 2.554363 4.505760 5.762298 5.433490 44 H 4.185636 2.295045 6.138829 3.358724 2.074193 45 H 3.534308 3.822503 6.767260 2.725058 2.042797 46 H 4.195671 4.643418 5.469961 2.619017 5.176609 47 H 3.435531 4.390281 6.570787 3.937691 5.960500 48 H 4.593136 3.474832 4.882234 3.363347 5.265614 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436810 6.424549 0.000000 9 N 9.142714 11.224971 7.628816 0.000000 10 C 1.317460 1.358414 5.728643 9.908220 0.000000 11 C 2.200894 1.318890 5.661472 11.305710 2.087221 12 C 2.438188 3.602627 3.365143 10.020849 3.475683 13 C 3.302989 4.416519 2.969020 10.004193 4.296507 14 C 4.613319 5.899414 2.476916 10.046565 5.731516 15 C 5.742063 6.935324 3.180473 10.373880 6.785916 16 C 4.721736 6.437760 1.300356 8.885931 5.991401 17 C 6.056066 8.061159 2.302756 7.749727 7.368495 18 C 5.252247 7.373486 1.381613 6.857545 6.554303 19 C 8.217020 10.357871 6.488714 1.157267 9.068121 20 C 5.625543 7.859881 2.467325 5.383988 6.844040 21 C 6.528414 8.775476 3.729646 4.825812 7.701771 22 C 7.243584 9.488729 4.874539 3.504942 8.308075 23 C 7.164714 9.371570 5.086821 2.591442 8.136705 24 C 6.349348 8.516898 4.253992 3.506254 7.325020 25 C 5.527324 7.722187 2.875685 4.827684 6.637722 26 C 4.031329 4.377953 4.429004 11.343442 4.664814 27 C 4.406060 4.487617 5.191669 11.523253 4.790836 28 C 5.488884 5.064302 6.537640 12.839356 5.638496 29 C 6.178767 5.521622 7.207365 13.921164 6.310884 30 C 5.918412 5.428879 6.683419 13.782415 6.215459 31 C 4.911776 4.875593 5.357620 12.558062 5.440482 32 H 2.098082 2.150770 6.349063 9.607357 1.080977 33 H 3.229778 2.145388 6.157779 12.253279 3.146329 34 H 3.235888 5.018484 1.929499 8.155139 4.373615 35 H 5.091604 6.135390 3.316868 10.938080 6.148666 36 H 6.929915 8.955636 3.345055 7.701090 8.226907 37 H 6.897962 9.097752 4.065622 5.629533 8.095529 38 H 8.071004 10.295172 5.830990 3.486234 9.102804 39 H 6.606577 8.662624 4.894175 3.488736 7.462188 40 H 5.122389 7.213219 2.531146 5.640912 6.211097 41 H 4.199299 4.553877 4.943580 10.726026 4.595101 42 H 7.124722 6.246302 8.280078 14.923846 7.134964 43 H 6.711409 6.097395 7.438470 14.688000 6.981604 44 H 3.264289 3.957658 4.076535 10.949365 4.120785 45 H 2.522141 4.181758 2.755649 9.193643 3.747486 46 H 5.637465 6.960712 3.005670 9.656584 6.664925 47 H 6.639163 7.924161 3.473295 10.550655 7.744961 48 H 6.092325 6.951995 4.187280 11.338648 6.995599 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387866 1.551793 0.000000 14 C 4.799267 2.544999 1.563319 0.000000 15 C 5.895749 3.918993 2.562195 1.535135 0.000000 16 C 5.460962 2.976558 2.526616 1.506870 2.481708 17 C 7.237150 4.808348 4.825876 3.916767 4.665668 18 C 6.682243 4.390947 4.276523 3.673135 4.351132 19 C 10.351937 8.950632 8.926304 8.920862 9.277150 20 C 7.385798 5.362766 5.287020 4.937536 5.489068 21 C 8.363964 6.396522 6.524305 6.143583 6.775144 22 C 9.235647 7.470957 7.588828 7.340803 7.892281 23 C 9.235499 7.660096 7.623388 7.539372 7.942117 24 C 8.358944 6.822905 6.598893 6.600133 6.884937 25 C 7.391479 5.631196 5.347280 5.240382 5.574312 26 C 3.311989 2.515356 1.525467 2.537236 2.998610 27 C 3.731019 3.582969 2.536059 3.621111 3.663301 28 C 4.390862 4.718157 3.805955 4.763977 4.653402 29 C 4.696742 5.075494 4.348072 5.118547 5.093797 30 C 4.365335 4.385765 3.844212 4.417135 4.636446 31 C 3.675497 3.103685 2.557339 3.122549 3.616540 32 H 3.130745 4.462272 5.222134 6.634951 7.636031 33 H 1.080389 2.862038 3.592685 4.875947 5.919924 34 H 4.384454 2.659778 1.930756 2.487757 3.083544 35 H 4.915126 2.739740 2.164000 1.091829 2.153637 36 H 8.160464 5.769443 5.885354 4.952580 5.662286 37 H 8.605891 6.548340 6.812576 6.305914 7.047814 38 H 10.068526 8.329326 8.548113 8.269992 8.869707 39 H 8.607507 7.279445 6.940911 7.076526 7.227906 40 H 6.849194 5.148890 4.635178 4.618620 4.803427 41 H 4.020778 3.828561 2.732591 3.865134 3.816872 42 H 5.526917 6.122379 5.430866 6.168570 6.056904 43 H 5.009411 5.062145 4.689651 5.088550 5.347403 44 H 2.724529 1.089771 2.184637 2.815760 4.227366 45 H 3.298830 1.089333 2.176866 2.736181 4.181808 46 H 6.072182 4.220915 2.782429 2.168840 1.091215 47 H 6.848086 4.711702 3.512104 2.171720 1.091911 48 H 5.883358 4.244957 2.833855 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738002 6.606032 5.700283 0.000000 20 C 3.598216 2.533295 1.473643 4.226722 0.000000 21 C 4.717858 3.027467 2.501069 3.716758 1.398980 22 C 5.973232 4.402504 3.771874 2.452088 2.418959 23 C 6.320294 5.196797 4.266118 1.434175 2.792547 24 C 5.541840 4.933545 3.763097 2.452553 2.418761 25 C 4.160344 3.753866 2.487028 3.717967 1.398167 26 C 3.869714 6.254570 5.763590 10.293902 6.770143 27 C 4.878026 7.244876 6.564944 10.538131 7.382435 28 C 6.127616 8.532005 7.913564 11.874371 8.759852 29 C 6.575957 8.988992 8.555618 12.916942 9.552384 30 C 5.869606 8.217453 7.963346 12.727860 9.094800 31 C 4.530670 6.859861 6.611975 11.483303 7.765743 32 H 6.776079 7.968527 7.066380 8.861404 7.144827 33 H 5.741008 7.650159 7.229976 11.269666 8.082855 34 H 2.448330 4.198260 3.183699 7.098947 3.787531 35 H 2.120210 4.266231 4.331742 9.798995 5.703156 36 H 3.489827 1.079255 2.204843 6.597066 2.932503 37 H 4.820727 2.742298 2.723914 4.581859 2.158091 38 H 6.859414 5.066819 4.644552 2.672308 3.401577 39 H 6.183864 5.870717 4.631889 2.673247 3.401376 40 H 3.783055 4.021830 2.686336 4.590884 2.147741 41 H 4.900822 7.148284 6.294724 9.783815 6.925953 42 H 7.639239 10.054332 9.631248 13.935235 10.622321 43 H 6.509880 8.772611 8.658956 13.615412 9.865340 44 H 3.390314 5.162764 5.012916 9.863261 6.125626 45 H 2.567126 3.953382 3.546071 8.109843 4.479602 46 H 2.769495 4.793373 4.199231 8.596824 5.102557 47 H 2.685398 4.465291 4.391478 9.444784 5.586422 48 H 3.436861 5.699108 5.407451 10.257605 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398118 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034585 9.074333 9.030407 7.929644 6.722210 27 C 8.706888 9.614727 9.372725 8.158687 7.075363 28 C 10.087011 10.996318 10.732068 9.497211 8.436757 29 C 10.841926 11.850201 11.712320 10.532931 9.391967 30 C 10.317981 11.425030 11.449085 10.364596 9.136133 31 C 8.964092 10.093772 10.177026 9.143605 7.884639 32 H 7.911553 8.349524 8.073665 7.316620 6.821350 33 H 9.087887 10.044808 10.102613 9.209430 8.161462 34 H 5.111305 6.001077 5.843992 4.730857 3.544417 35 H 6.797341 8.065859 8.394498 7.543135 6.170687 36 H 2.929082 4.246132 5.260296 5.270797 4.274875 37 H 1.083932 2.131892 3.383564 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140879 1.082824 41 H 8.269329 9.062923 8.689293 7.422397 6.439964 42 H 11.918739 12.916329 12.750165 11.550404 10.430820 43 H 11.041095 12.200238 12.307985 11.270277 10.009342 44 H 7.080202 8.232713 8.543725 7.774637 6.545619 45 H 5.410990 6.505200 6.800884 6.088317 4.905845 46 H 6.455750 7.444889 7.324858 6.171325 4.940046 47 H 6.781061 7.939139 8.094353 7.132270 5.818770 48 H 7.837391 8.942175 8.944699 7.837449 6.554458 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.635020 5.624332 6.446061 7.207877 7.217183 33 H 3.157109 3.669655 4.074423 4.071721 3.605414 34 H 3.200747 3.616815 4.999345 5.880457 5.636595 35 H 2.761572 4.036356 4.988123 5.044749 4.092804 36 H 7.308932 8.320412 9.602252 10.029062 9.213591 37 H 8.333465 9.146107 10.511829 11.152709 10.504654 38 H 10.049739 10.635802 12.019093 12.842902 12.371267 39 H 8.154163 8.199437 9.485703 10.614126 10.587065 40 H 5.908140 6.144798 7.484289 8.489313 8.325917 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736716 3.983693 4.915464 4.970122 4.035671 45 H 3.460783 4.488899 5.708139 6.128150 5.421869 46 H 3.319671 3.649498 4.729399 5.435581 5.219405 47 H 4.008632 4.724918 5.635382 5.959185 5.407618 48 H 2.672431 3.194768 3.928540 4.238831 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478663 0.000000 33 H 3.111004 4.160716 0.000000 34 H 4.435242 5.004055 4.964396 0.000000 35 H 2.826506 7.126601 4.787643 3.488937 0.000000 36 H 7.858766 8.777818 8.578483 5.238586 5.210599 37 H 9.129064 8.372424 9.263736 5.639217 6.806672 38 H 11.024683 9.101774 10.880968 7.023327 8.932356 39 H 9.441632 7.364157 9.483616 5.015707 8.082017 40 H 7.132801 6.461982 7.580701 2.761213 5.632140 41 H 3.363317 5.285671 4.227987 3.181216 4.520391 42 H 3.383823 7.988020 4.836112 6.933092 6.051106 43 H 2.132349 8.003835 4.109345 6.554703 4.561181 44 H 2.796543 5.157870 2.684955 3.642919 2.565395 45 H 4.097459 4.597666 3.787444 2.557357 3.027408 46 H 4.243296 7.408115 6.250018 2.659224 3.059987 47 H 4.430734 8.591757 6.841194 3.889450 2.515438 48 H 3.071872 7.889232 5.747724 3.759631 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316798 0.000000 38 H 4.708840 2.456552 0.000000 39 H 6.282344 4.951178 4.297158 0.000000 40 H 4.743910 4.291756 4.950672 2.470787 0.000000 41 H 8.224234 8.819848 10.106325 7.360479 5.463465 42 H 11.090377 12.235000 13.914189 11.590697 9.507964 43 H 9.719731 11.143840 13.114548 11.545690 9.241633 44 H 6.058445 7.090623 9.037100 8.289227 6.108499 45 H 4.861870 5.513385 7.321430 6.658403 4.598316 46 H 5.801138 6.886460 8.469181 6.398275 4.060776 47 H 5.352445 6.962354 8.867709 7.551686 5.161210 48 H 6.692335 8.111159 9.929691 8.105086 5.719143 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474223 5.969102 4.509647 0.000000 45 H 4.571751 7.185846 6.067295 1.770541 0.000000 46 H 3.490890 6.389660 6.052984 4.763503 4.409062 47 H 4.893823 6.872701 5.986169 4.913123 4.827651 48 H 3.557322 5.134219 4.548549 4.419582 4.743737 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301520 0.0724437 0.0654635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4755948830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000005 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3601 3352. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2205 1156. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000165 0.000000347 0.000000057 2 9 0.000000305 0.000000823 0.000000479 3 9 -0.000000068 0.000000574 0.000000096 4 8 0.000000007 0.000000038 -0.000000060 5 7 0.000000358 0.000000069 0.000000380 6 7 0.000000658 -0.000000646 0.000000493 7 7 0.000000309 -0.000000394 0.000000745 8 7 -0.000000101 -0.000000040 -0.000000117 9 7 -0.000000517 -0.000001628 -0.000000847 10 6 0.000000537 -0.000000281 0.000000225 11 6 0.000000953 0.000000232 0.000000424 12 6 0.000000220 0.000000088 0.000000327 13 6 0.000000040 0.000000054 0.000000181 14 6 -0.000000062 0.000000533 -0.000000020 15 6 -0.000000325 0.000000626 -0.000000174 16 6 -0.000000016 0.000000219 0.000000008 17 6 -0.000000104 0.000000006 -0.000000140 18 6 -0.000000160 -0.000000202 -0.000000217 19 6 -0.000000326 -0.000001481 -0.000000621 20 6 -0.000000261 -0.000000492 -0.000000338 21 6 -0.000000274 -0.000000676 -0.000000412 22 6 -0.000000450 -0.000000932 -0.000000418 23 6 -0.000000259 -0.000001149 -0.000000596 24 6 -0.000000344 -0.000000893 -0.000000687 25 6 -0.000000406 -0.000000540 -0.000000504 26 6 0.000000074 0.000000534 0.000000212 27 6 0.000000115 0.000000396 0.000000024 28 6 0.000000045 0.000000655 0.000000112 29 6 0.000000140 0.000000890 0.000000364 30 6 0.000000256 0.000000958 0.000000432 31 6 0.000000084 0.000000863 0.000000269 32 1 0.000000540 -0.000000763 0.000000423 33 1 0.000000608 0.000000221 0.000000730 34 1 -0.000000136 -0.000000065 -0.000000103 35 1 0.000000026 0.000000661 0.000000155 36 1 -0.000000141 -0.000000053 -0.000000168 37 1 -0.000000095 -0.000000664 -0.000000248 38 1 -0.000000249 -0.000001169 -0.000000422 39 1 -0.000000448 -0.000000974 -0.000000685 40 1 -0.000000347 -0.000000450 -0.000000439 41 1 -0.000000078 0.000000222 -0.000000017 42 1 0.000000172 0.000001046 0.000000393 43 1 0.000000342 0.000001155 0.000000579 44 1 0.000000352 0.000000351 0.000000441 45 1 0.000000252 -0.000000049 0.000000366 46 1 -0.000000375 0.000000433 -0.000000297 47 1 -0.000000396 0.000000746 -0.000000241 48 1 -0.000000291 0.000000801 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001628 RMS 0.000000496 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 0.000000070 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= 3.09D-11 DEPred=-5.64D-12 R=-5.48D+00 Trust test=-5.48D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.04979882D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 -0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 -0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 -0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12450 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85609 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00655 D86 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D87 -3.11735 0.00000 0.00000 -0.00000 -0.00000 -3.11735 D88 0.01518 -0.00000 0.00000 -0.00000 -0.00000 0.01518 D89 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D90 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D91 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D92 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13175 D93 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D94 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D95 -0.00392 -0.00000 0.00000 0.00000 0.00000 -0.00392 D96 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13435 -0.00000 0.00000 0.00000 0.00000 -3.13435 D99 3.13811 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.12619 -0.00000 0.00000 -0.00000 -0.00000 -3.12619 D102 0.01443 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D103 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D104 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D105 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D106 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D107 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D108 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D113 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.402896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977010 7.926766 6.671597 2 9 0 -1.995464 10.816298 2.821823 3 9 0 2.361783 9.384835 -0.060049 4 8 0 1.085298 8.420432 4.463551 5 7 0 1.126586 11.194110 5.091341 6 7 0 2.136258 10.915680 5.946894 7 7 0 2.712300 12.610446 4.572613 8 7 0 -0.491014 7.381821 6.489712 9 7 0 3.766933 4.254418 11.993175 10 6 0 3.059194 11.788202 5.596755 11 6 0 1.491615 12.203750 4.282789 12 6 0 -0.102509 10.427931 5.113350 13 6 0 -0.055453 9.191597 4.176692 14 6 0 -1.349966 8.337168 4.372015 15 6 0 -1.364802 7.114928 3.443280 16 6 0 -1.476351 7.878740 5.801885 17 6 0 -2.193032 7.230518 8.033385 18 6 0 -0.873615 7.014394 7.765434 19 6 0 2.984404 4.723160 11.280998 20 6 0 0.121736 6.432063 8.682927 21 6 0 -0.114321 6.373252 10.060593 22 6 0 0.817870 5.811676 10.914940 23 6 0 2.013767 5.303428 10.398947 24 6 0 2.264822 5.364327 9.025754 25 6 0 1.323509 5.925074 8.179367 26 6 0 0.066500 9.650688 2.727067 27 6 0 1.175793 9.299304 1.962188 28 6 0 1.278324 9.739981 0.654533 29 6 0 0.313163 10.529158 0.055918 30 6 0 -0.798741 10.887127 0.807616 31 6 0 -0.898468 10.445638 2.113517 32 1 0 4.014120 11.838659 6.100821 33 1 0 0.844441 12.606696 3.517255 34 1 0 0.922082 7.982235 5.321104 35 1 0 -2.207821 8.970846 4.138291 36 1 0 -2.743224 7.005208 8.934115 37 1 0 -1.027551 6.784328 10.475247 38 1 0 0.628404 5.772086 11.981176 39 1 0 3.192613 4.970561 8.627378 40 1 0 1.512949 5.967272 7.114079 41 1 0 1.952789 8.684017 2.394452 42 1 0 0.432514 10.852801 -0.970792 43 1 0 -1.588968 11.502883 0.395275 44 1 0 -0.928845 11.082234 4.836476 45 1 0 -0.243736 10.104462 6.143917 46 1 0 -0.480492 6.499499 3.616465 47 1 0 -2.253834 6.508281 3.627323 48 1 0 -1.373912 7.424029 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912595 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649895 4.233975 4.798171 0.000000 5 N 5.478344 3.878228 5.597857 2.844137 0.000000 6 N 5.966935 5.181416 6.203041 3.087246 1.352380 7 N 7.662300 5.333599 5.655880 4.496137 2.188510 8 N 2.551514 5.245228 7.419561 2.769260 4.370997 9 N 9.342703 12.664012 13.174818 9.013438 10.137360 10 C 7.245808 5.847599 6.185627 4.064762 2.084073 11 C 6.630808 4.027303 5.250116 3.809366 1.344015 12 C 4.116639 2.997533 5.824503 2.421400 1.448513 13 C 4.044730 2.870360 4.881634 1.406520 2.498771 14 C 2.846714 2.994303 5.875192 2.438406 3.848748 15 C 3.698692 3.805796 5.595822 2.957750 5.055971 16 C 1.735132 4.216574 7.166720 2.940513 4.274556 17 C 1.718676 6.329078 9.533682 4.990696 5.948575 18 C 2.540310 6.336586 8.793463 4.088608 5.349916 19 C 8.188292 11.553487 12.277550 7.984610 9.145301 20 C 3.985199 7.619488 9.496121 4.762898 6.048661 21 C 4.700392 8.699377 10.845650 6.079220 7.033775 22 C 6.072946 9.922683 11.644807 6.964018 7.936007 23 C 6.758913 10.192080 11.232525 6.768065 7.978591 24 C 6.291657 9.293158 9.936081 5.616471 7.124714 25 C 4.977409 7.977652 8.996440 4.482281 6.110435 26 C 5.272018 2.370511 3.620362 2.359419 3.015912 27 C 6.427143 3.618994 2.345918 2.652814 3.658457 28 C 7.589511 4.071031 1.345600 4.035727 4.671486 29 C 7.833575 3.614200 2.349418 4.946731 5.143861 30 C 6.920612 2.343969 3.605362 4.795836 4.706530 31 C 5.607241 1.357382 4.059424 3.682316 3.678110 32 H 8.031475 6.921860 6.834310 4.789877 3.126075 33 H 6.815798 3.428442 5.047754 4.298639 2.133718 34 H 4.126721 4.773929 5.744287 0.976756 3.226570 35 H 2.845944 2.276813 6.219222 3.354606 4.119403 36 H 2.454162 7.241800 10.612196 6.053625 6.876717 37 H 4.424173 8.704513 11.368496 6.578864 7.285117 38 H 6.770028 10.780655 12.690456 7.983556 8.781592 39 H 7.115369 9.736183 9.779954 5.803434 7.450140 40 H 4.918855 7.365153 7.991769 3.636781 5.617881 41 H 6.570412 4.507546 2.585150 2.259024 3.775763 42 H 8.865250 4.503370 2.589682 5.989544 6.111275 43 H 7.355780 2.554363 4.505760 5.762298 5.433472 44 H 4.185645 2.295044 6.138840 3.358725 2.074191 45 H 3.534345 3.822509 6.767258 2.725054 2.042800 46 H 4.195655 4.643420 5.469959 2.619015 5.176614 47 H 3.435503 4.390284 6.570783 3.937690 5.960501 48 H 4.593120 3.474836 4.882230 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436820 6.424563 0.000000 9 N 9.142703 11.224981 7.628818 0.000000 10 C 1.317460 1.358414 5.728659 9.908228 0.000000 11 C 2.200894 1.318890 5.661478 11.305707 2.087221 12 C 2.438190 3.602626 3.365130 10.020820 3.475684 13 C 3.302979 4.416530 2.969017 10.004188 4.296505 14 C 4.613320 5.899419 2.476918 10.046570 5.731519 15 C 5.742057 6.935335 3.180485 10.373906 6.785918 16 C 4.721756 6.437775 1.300355 8.885933 5.991422 17 C 6.056121 8.061193 2.302756 7.749728 7.368549 18 C 5.252281 7.373513 1.381613 6.857546 6.554341 19 C 8.217014 10.357884 6.488716 1.157267 9.068133 20 C 5.625566 7.859906 2.467326 5.383989 6.844073 21 C 6.528497 8.775551 3.729652 4.825812 7.701865 22 C 7.243652 9.488796 4.874544 3.504942 8.308158 23 C 7.164716 9.371587 5.086823 2.591442 8.136723 24 C 6.349285 8.516862 4.253989 3.506255 7.324972 25 C 5.527264 7.722151 2.875681 4.827685 6.637676 26 C 4.031301 4.377952 4.429004 11.343442 4.664793 27 C 4.406024 4.487630 5.191672 11.523263 4.790812 28 C 5.488844 5.064307 6.537644 12.839368 5.638463 29 C 6.178727 5.521607 7.207367 13.921171 6.310844 30 C 5.918379 5.428852 6.683418 13.782414 6.215420 31 C 4.911749 4.875571 5.357619 12.558058 5.440452 32 H 2.098082 2.150770 6.349084 9.607374 1.080977 33 H 3.229779 2.145388 6.157780 12.253274 3.146329 34 H 3.235883 5.018511 1.929503 8.155141 4.373627 35 H 5.091605 6.135382 3.316867 10.938079 6.148663 36 H 6.929980 8.955676 3.345055 7.701093 8.226971 37 H 6.898097 9.097870 4.065632 5.629531 8.095673 38 H 8.071105 10.295270 5.830997 3.486234 9.102923 39 H 6.606461 8.662544 4.894170 3.488738 7.462084 40 H 5.122263 7.213131 2.531136 5.640912 6.210988 41 H 4.199264 4.553908 4.943585 10.726040 4.595088 42 H 7.124681 6.246285 8.280080 14.923855 7.134921 43 H 6.711378 6.097356 7.438469 14.687995 6.981562 44 H 3.264295 3.957650 4.076511 10.949326 4.120785 45 H 2.522154 4.181758 2.755629 9.193601 3.747494 46 H 5.637458 6.960734 3.005686 9.656618 6.664931 47 H 6.639162 7.924170 3.473309 10.550687 7.744965 48 H 6.092311 6.952000 4.187291 11.338676 6.995591 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387882 1.551794 0.000000 14 C 4.799271 2.544998 1.563318 0.000000 15 C 5.895762 3.918993 2.562195 1.535135 0.000000 16 C 5.460970 2.976558 2.526618 1.506870 2.481707 17 C 7.237170 4.808361 4.825883 3.916766 4.665661 18 C 6.682256 4.390944 4.276526 3.673137 4.351137 19 C 10.351936 8.950605 8.926299 8.920866 9.277175 20 C 7.385808 5.362754 5.287020 4.937539 5.489081 21 C 8.364016 6.396544 6.524326 6.143590 6.775148 22 C 9.235691 7.470968 7.588844 7.340810 7.892290 23 C 9.235502 7.660072 7.623385 7.539376 7.942139 24 C 8.358904 6.822848 6.598869 6.600133 6.884969 25 C 7.391438 5.631138 5.347253 5.240381 5.574342 26 C 3.312001 2.515356 1.525467 2.537235 2.998610 27 C 3.731051 3.582970 2.536060 3.621109 3.663299 28 C 4.390887 4.718159 3.805955 4.763976 4.653400 29 C 4.696749 5.075495 4.348072 5.118546 5.093796 30 C 4.365324 4.385766 3.844213 4.417135 4.636446 31 C 3.675486 3.103685 2.557340 3.122549 3.616541 32 H 3.130745 4.462273 5.222129 6.634954 7.636030 33 H 1.080389 2.862036 3.592710 4.875952 5.919944 34 H 4.384480 2.659771 1.930754 2.487759 3.083550 35 H 4.915117 2.739740 2.163999 1.091829 2.153636 36 H 8.160486 5.769459 5.885361 4.952579 5.662275 37 H 8.605979 6.548396 6.812614 6.305926 7.047808 38 H 10.068595 8.329356 8.548139 8.270001 8.869711 39 H 8.607432 7.279362 6.940871 7.076523 7.227947 40 H 6.849111 5.148796 4.635127 4.618614 4.803471 41 H 4.020823 3.828563 2.732591 3.865132 3.816869 42 H 5.526922 6.122381 5.430866 6.168568 6.056903 43 H 5.009389 5.062145 4.689651 5.088550 5.347404 44 H 2.724517 1.089772 2.184636 2.815751 4.227360 45 H 3.298826 1.089333 2.176866 2.736185 4.181811 46 H 6.072206 4.220914 2.782428 2.168840 1.091215 47 H 6.848094 4.711701 3.512103 2.171720 1.091911 48 H 5.883368 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363587 0.000000 19 C 7.738004 6.606033 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717861 3.027461 2.501069 3.716758 1.398980 22 C 5.973235 4.402500 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933551 3.763099 2.452553 2.418762 25 C 4.160342 3.753872 2.487029 3.717968 1.398167 26 C 3.869715 6.254575 5.763593 10.293903 6.770145 27 C 4.878027 7.244880 6.564949 10.538140 7.382442 28 C 6.127617 8.532008 7.913570 11.874383 8.759859 29 C 6.575958 8.988994 8.555621 12.916949 9.552388 30 C 5.869606 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859863 6.611976 11.483299 7.765742 32 H 6.776104 7.968594 7.066428 8.861426 7.144872 33 H 5.741008 7.650160 7.229978 11.269662 8.082856 34 H 2.448335 4.198271 3.183707 7.098949 3.787538 35 H 2.120210 4.266229 4.331741 9.798995 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820734 2.742284 2.723915 4.581858 2.158092 38 H 6.859418 5.066812 4.644552 2.672308 3.401577 39 H 6.183862 5.870724 4.631890 2.673248 3.401376 40 H 3.783051 4.021841 2.686339 4.590883 2.147741 41 H 4.900824 7.148290 6.294732 9.783829 6.925963 42 H 7.639238 10.054334 9.631251 13.935243 10.622326 43 H 6.509879 8.772612 8.658956 13.615408 9.865338 44 H 3.390302 5.162761 5.012900 9.863225 6.125601 45 H 2.567131 3.953403 3.546066 8.109803 4.479582 46 H 2.769495 4.793366 4.199239 8.596857 5.102574 47 H 2.685397 4.465277 4.391483 9.444815 5.586436 48 H 3.436861 5.699101 5.407456 10.257631 6.537327 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034606 9.074351 9.030408 7.929626 6.722190 27 C 8.706914 9.614751 9.372734 8.158676 7.075349 28 C 10.087036 10.996343 10.732078 9.497203 8.436746 29 C 10.841948 11.850221 11.712326 10.532920 9.391954 30 C 10.317998 11.425044 11.449084 10.364580 9.136116 31 C 8.964108 10.093784 10.177023 9.143585 7.884619 32 H 7.911668 8.349627 8.073694 7.316573 6.821306 33 H 9.087922 10.044837 10.102611 9.209395 8.161425 34 H 5.111332 6.001099 5.843995 4.730838 3.544393 35 H 6.797345 8.065862 8.394497 7.543130 6.170682 36 H 2.929070 4.246124 5.260300 5.270807 4.274886 37 H 1.083932 2.131890 3.383563 3.867447 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269359 9.062952 8.689306 7.422390 6.439953 42 H 11.918760 12.916349 12.750172 11.550395 10.430809 43 H 11.041108 12.200249 12.307982 11.270259 10.009324 44 H 7.080209 8.232710 8.543691 7.774575 6.545557 45 H 5.411010 6.505204 6.800848 6.088245 4.905771 46 H 6.455758 7.444903 7.324888 6.171367 4.940086 47 H 6.781055 7.939142 8.094380 7.132316 5.818815 48 H 7.837396 8.942186 8.944722 7.837480 6.554486 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402476 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634992 5.624296 6.446013 7.207824 7.217136 33 H 3.157147 3.669723 4.074492 4.071766 3.605427 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761571 4.036354 4.988120 5.044747 4.092803 36 H 7.308936 8.320417 9.602255 10.029063 9.213593 37 H 8.333502 9.146147 10.511868 11.152744 10.504685 38 H 10.049767 10.635837 12.019128 12.842932 12.371290 39 H 8.154130 8.199411 9.485680 10.614102 10.587036 40 H 5.908099 6.144761 7.484258 8.489283 8.325885 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983701 4.915474 4.970133 4.035679 45 H 3.460783 4.488897 5.708139 6.128151 5.421872 46 H 3.319672 3.649497 4.729398 5.435581 5.219406 47 H 4.008632 4.724916 5.635380 5.959183 5.407618 48 H 2.672431 3.194765 3.928537 4.238829 3.853480 31 32 33 34 35 31 C 0.000000 32 H 6.478628 0.000000 33 H 3.111010 4.160716 0.000000 34 H 4.435242 5.004064 4.964428 0.000000 35 H 2.826505 7.126599 4.787629 3.488938 0.000000 36 H 7.858769 8.777897 8.578483 5.238597 5.210597 37 H 9.129096 8.372593 9.263800 5.639259 6.806682 38 H 11.024705 9.101920 10.881016 7.023359 8.932362 39 H 9.441600 7.364043 9.483556 5.015670 8.082009 40 H 7.132764 6.461867 7.580633 2.761152 5.632131 41 H 3.363317 5.285642 4.228065 3.181218 4.520389 42 H 3.383823 7.987961 4.836155 6.933093 6.051104 43 H 2.132349 8.003787 4.109336 6.554703 4.561180 44 H 2.796549 5.157872 2.684934 3.642909 2.565386 45 H 4.097463 4.597676 3.787434 2.557342 3.027417 46 H 4.243298 7.408116 6.250052 2.659232 3.059987 47 H 4.430734 8.591761 6.841205 3.889456 2.515438 48 H 3.071874 7.889219 5.747748 3.759637 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.708826 2.456551 0.000000 39 H 6.282359 4.951177 4.297159 0.000000 40 H 4.743928 4.291756 4.950672 2.470785 0.000000 41 H 8.224240 8.819892 10.106365 7.360454 5.463427 42 H 11.090377 12.235035 13.914220 11.590676 9.507937 43 H 9.719731 11.143868 13.114567 11.545660 9.241602 44 H 6.058445 7.090661 9.037114 8.289144 6.108410 45 H 4.861894 5.513445 7.321455 6.658304 4.598206 46 H 5.801129 6.886457 8.469189 6.398328 4.060834 47 H 5.352427 6.962329 8.867702 7.551749 5.161279 48 H 6.692325 8.111157 9.929697 8.105124 5.719182 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474231 5.969113 4.509654 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490887 6.389660 6.052986 4.763497 4.409061 47 H 4.893820 6.872699 5.986170 4.913114 4.827655 48 H 3.557319 5.134217 4.548551 4.419580 4.743741 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4750882471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000014 -0.000018 0.000023 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 5.23D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2783 368. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 0.000000367 -0.000000029 2 9 0.000000287 0.000000829 0.000000442 3 9 -0.000000071 0.000000592 0.000000078 4 8 -0.000000079 0.000000043 -0.000000044 5 7 0.000000304 -0.000000214 0.000000351 6 7 0.000000392 -0.000000244 0.000000359 7 7 0.000000836 -0.000000343 0.000000528 8 7 -0.000000160 -0.000000075 -0.000000042 9 7 -0.000000497 -0.000001656 -0.000000841 10 6 0.000000550 -0.000000458 0.000000508 11 6 0.000000547 0.000000082 0.000000709 12 6 0.000000237 0.000000018 0.000000322 13 6 0.000000133 0.000000530 0.000000070 14 6 -0.000000084 0.000000358 0.000000060 15 6 -0.000000241 0.000000625 -0.000000167 16 6 -0.000000220 0.000000271 -0.000000083 17 6 -0.000000129 -0.000000046 -0.000000114 18 6 -0.000000139 -0.000000118 -0.000000342 19 6 -0.000000419 -0.000001408 -0.000000714 20 6 -0.000000218 -0.000000522 -0.000000300 21 6 -0.000000136 -0.000000692 -0.000000349 22 6 -0.000000124 -0.000001041 -0.000000505 23 6 -0.000000523 -0.000001023 -0.000000612 24 6 -0.000000456 -0.000000901 -0.000000566 25 6 -0.000000333 -0.000000669 -0.000000416 26 6 0.000000111 0.000000447 0.000000219 27 6 -0.000000027 0.000000461 0.000000112 28 6 0.000000031 0.000000628 0.000000204 29 6 0.000000165 0.000000903 0.000000330 30 6 0.000000263 0.000000956 0.000000380 31 6 0.000000218 0.000000728 0.000000455 32 1 0.000000559 -0.000000703 0.000000404 33 1 0.000000577 0.000000243 0.000000604 34 1 -0.000000064 -0.000000100 -0.000000083 35 1 0.000000006 0.000000645 0.000000152 36 1 -0.000000114 -0.000000087 -0.000000130 37 1 -0.000000149 -0.000000564 -0.000000238 38 1 -0.000000218 -0.000001123 -0.000000499 39 1 -0.000000496 -0.000001017 -0.000000677 40 1 -0.000000387 -0.000000468 -0.000000483 41 1 -0.000000078 0.000000248 -0.000000030 42 1 0.000000157 0.000001054 0.000000390 43 1 0.000000309 0.000001169 0.000000543 44 1 0.000000446 0.000000321 0.000000478 45 1 0.000000359 -0.000000006 0.000000242 46 1 -0.000000437 0.000000449 -0.000000322 47 1 -0.000000422 0.000000718 -0.000000245 48 1 -0.000000287 0.000000795 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001656 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000037 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -2.68D-11 DEPred=-4.40D-11 R= 6.09D-01 Trust test= 6.09D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.85395005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979432D-03 Quartic linear search produced a step of -0.28833. Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 -0.00000 0.00000 -0.00000 2.55563 R8 2.53982 0.00000 -0.00000 0.00000 0.00000 2.53982 R9 2.73729 -0.00000 -0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 0.00000 -0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 -0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 -0.00000 -0.00000 -0.00000 -0.00000 2.06214 R29 2.57681 -0.00000 -0.00000 -0.00000 -0.00000 2.57680 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 -0.00000 -0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 -0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 -0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 -0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 -0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 -0.00000 0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R47 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 -0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 -0.00000 0.00000 -0.00000 1.78787 A8 1.96081 0.00000 -0.00000 -0.00000 -0.00000 1.96081 A9 2.00683 -0.00000 -0.00000 0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 0.00000 2.12449 A11 2.15184 -0.00000 -0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 -0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 -0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 -0.00000 0.00000 -0.00000 0.00000 1.92458 A23 1.86918 -0.00000 -0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 0.00000 0.00000 0.00000 0.00000 1.91232 A25 1.91372 -0.00000 -0.00000 0.00000 0.00000 1.91372 A26 1.92774 0.00000 0.00000 -0.00000 -0.00000 1.92774 A27 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 -0.00000 -0.00000 0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 -0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 0.00000 0.00000 0.00000 0.00000 1.92323 A34 1.92649 0.00000 0.00000 -0.00000 -0.00000 1.92649 A35 1.93344 -0.00000 -0.00000 -0.00000 -0.00000 1.93344 A36 1.89624 -0.00000 -0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 -0.00000 0.00000 -0.00000 1.89518 A38 1.88832 0.00000 -0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 -0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 -0.00000 -0.00000 -0.00000 1.92824 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 -0.00000 -0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 -0.00000 0.00000 -0.00000 2.08625 A47 2.20663 0.00000 -0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 -0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 -0.00000 -0.00000 -0.00000 -0.00000 2.09779 A53 2.07758 0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 -0.00000 -0.00000 -0.00000 -0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A58 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09010 0.00000 -0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 -0.00000 -0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 -0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 0.00000 -0.00000 0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A71 2.10108 -0.00000 -0.00000 0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 A73 2.07449 -0.00000 -0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 -0.00000 -0.00000 0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 -0.00000 -0.00000 -0.00000 -0.00000 2.12254 A78 2.07916 -0.00000 0.00000 0.00000 0.00000 2.07916 A79 2.12279 -0.00000 -0.00000 -0.00000 -0.00000 2.12279 A80 2.08123 0.00000 0.00000 0.00000 0.00000 2.08123 A81 2.07825 0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 -0.00000 -0.00000 0.00000 -0.00000 2.05345 A83 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14236 D1 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D2 3.11358 0.00000 0.00000 -0.00000 0.00000 3.11359 D3 0.00692 -0.00000 0.00000 0.00000 0.00000 0.00692 D4 -3.11407 0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25993 0.00000 0.00000 -0.00000 0.00000 1.25994 D6 -0.84858 -0.00000 0.00000 -0.00000 0.00000 -0.84858 D7 -2.94678 -0.00000 0.00000 -0.00000 0.00000 -2.94677 D8 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D9 3.11698 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0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 -0.00000 0.00000 0.00083 D121 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.584705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977008 7.926770 6.671599 2 9 0 -1.995469 10.816292 2.821817 3 9 0 2.361788 9.384841 -0.060044 4 8 0 1.085298 8.420439 4.463555 5 7 0 1.126579 11.194114 5.091344 6 7 0 2.136242 10.915691 5.946909 7 7 0 2.712301 12.610441 4.572616 8 7 0 -0.491013 7.381820 6.489711 9 7 0 3.766934 4.254409 11.993167 10 6 0 3.059183 11.788207 5.596770 11 6 0 1.491617 12.203746 4.282785 12 6 0 -0.102516 10.427935 5.113348 13 6 0 -0.055455 9.191600 4.176693 14 6 0 -1.349965 8.337167 4.372014 15 6 0 -1.364797 7.114926 3.443280 16 6 0 -1.476351 7.878740 5.801885 17 6 0 -2.193029 7.230523 8.033386 18 6 0 -0.873613 7.014396 7.765434 19 6 0 2.984405 4.723153 11.280992 20 6 0 0.121738 6.432064 8.682926 21 6 0 -0.114310 6.373270 10.060594 22 6 0 0.817881 5.811691 10.914940 23 6 0 2.013768 5.303423 10.398943 24 6 0 2.264814 5.364306 9.025747 25 6 0 1.323501 5.925055 8.179361 26 6 0 0.066499 9.650689 2.727067 27 6 0 1.175795 9.299308 1.962191 28 6 0 1.278327 9.739984 0.654535 29 6 0 0.313165 10.529156 0.055917 30 6 0 -0.798742 10.887123 0.807613 31 6 0 -0.898470 10.445635 2.113514 32 1 0 4.014104 11.838668 6.100845 33 1 0 0.844451 12.606685 3.517241 34 1 0 0.922081 7.982240 5.321106 35 1 0 -2.207822 8.970842 4.138288 36 1 0 -2.743220 7.005214 8.934118 37 1 0 -1.027531 6.784361 10.475250 38 1 0 0.628423 5.772115 11.981177 39 1 0 3.192597 4.970524 8.627368 40 1 0 1.512933 5.967240 7.114071 41 1 0 1.952792 8.684024 2.394457 42 1 0 0.432517 10.852799 -0.970793 43 1 0 -1.588970 11.502875 0.395269 44 1 0 -0.928851 11.082237 4.836471 45 1 0 -0.243746 10.104467 6.143916 46 1 0 -0.480486 6.499500 3.616468 47 1 0 -2.253827 6.508277 3.627323 48 1 0 -1.373905 7.424026 2.396777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912594 0.000000 3 F 8.714570 5.416629 0.000000 4 O 4.649893 4.233975 4.798171 0.000000 5 N 5.478337 3.878233 5.597858 2.844133 0.000000 6 N 5.966922 5.181421 6.203053 3.087249 1.352380 7 N 7.662294 5.333607 5.655873 4.496126 2.188510 8 N 2.551514 5.245229 7.419559 2.769259 4.370997 9 N 9.342702 12.664015 13.174812 9.013437 10.137364 10 C 7.245797 5.847606 6.185635 4.064758 2.084073 11 C 6.630805 4.027310 5.250104 3.809355 1.344015 12 C 4.116634 2.997534 5.824503 2.421399 1.448513 13 C 4.044728 2.870360 4.881634 1.406520 2.498770 14 C 2.846714 2.994303 5.875192 2.438406 3.848747 15 C 3.698696 3.805795 5.595822 2.957751 5.055971 16 C 1.735131 4.216574 7.166719 2.940512 4.274554 17 C 1.718676 6.329078 9.533680 4.990694 5.948568 18 C 2.540310 6.336587 8.793460 4.088606 5.349913 19 C 8.188291 11.553490 12.277544 7.984609 9.145305 20 C 3.985199 7.619490 9.496117 4.762896 6.048660 21 C 4.700393 8.699374 10.845642 6.079211 7.033761 22 C 6.072947 9.922682 11.644798 6.964011 7.935996 23 C 6.758912 10.192083 11.232520 6.768063 7.978593 24 C 6.291656 9.293165 9.936081 5.616476 7.124729 25 C 4.977408 7.977659 8.996441 4.482287 6.110451 26 C 5.272017 2.370511 3.620362 2.359419 3.015914 27 C 6.427143 3.618994 2.345918 2.652814 3.658458 28 C 7.589511 4.071031 1.345600 4.035726 4.671487 29 C 7.833575 3.614200 2.349418 4.946731 5.143864 30 C 6.920612 2.343969 3.605362 4.795836 4.706533 31 C 5.607240 1.357382 4.059424 3.682316 3.678113 32 H 8.031461 6.921868 6.834323 4.789876 3.126075 33 H 6.815800 3.428450 5.047729 4.298624 2.133718 34 H 4.126718 4.773930 5.744286 0.976756 3.226569 35 H 2.845944 2.276813 6.219223 3.354606 4.119404 36 H 2.454163 7.241800 10.612195 6.053623 6.876710 37 H 4.424175 8.704506 11.368483 6.578851 7.285092 38 H 6.770029 10.780650 12.690444 7.983546 8.781574 39 H 7.115367 9.736194 9.779957 5.803444 7.450166 40 H 4.918852 7.365164 7.991776 3.636797 5.617909 41 H 6.570411 4.507546 2.585150 2.259023 3.775762 42 H 8.865250 4.503370 2.589682 5.989543 6.111278 43 H 7.355780 2.554364 4.505760 5.762298 5.433476 44 H 4.185644 2.295045 6.138838 3.358725 2.074192 45 H 3.534337 3.822508 6.767258 2.725054 2.042799 46 H 4.195658 4.643420 5.469959 2.619016 5.176613 47 H 3.435510 4.390283 6.570784 3.937690 5.960501 48 H 4.593124 3.474834 4.882231 3.363345 5.265613 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436818 6.424559 0.000000 9 N 9.142706 11.224977 7.628817 0.000000 10 C 1.317460 1.358414 5.728655 9.908225 0.000000 11 C 2.200894 1.318890 5.661476 11.305707 2.087221 12 C 2.438190 3.602627 3.365133 10.020827 3.475684 13 C 3.302983 4.416526 2.969018 10.004189 4.296506 14 C 4.613321 5.899417 2.476918 10.046569 5.731518 15 C 5.742060 6.935330 3.180482 10.373899 6.785917 16 C 4.721751 6.437771 1.300355 8.885933 5.991417 17 C 6.056108 8.061186 2.302756 7.749728 7.368536 18 C 5.252272 7.373506 1.381613 6.857546 6.554332 19 C 8.217016 10.357880 6.488715 1.157267 9.068129 20 C 5.625561 7.859899 2.467325 5.383989 6.844065 21 C 6.528475 8.775531 3.729650 4.825812 7.701840 22 C 7.243633 9.488778 4.874542 3.504942 8.308135 23 C 7.164716 9.371582 5.086822 2.591442 8.136718 24 C 6.349303 8.516872 4.253990 3.506254 7.324986 25 C 5.527281 7.722160 2.875682 4.827685 6.637689 26 C 4.031309 4.377951 4.429003 11.343442 4.664798 27 C 4.406034 4.487624 5.191671 11.523259 4.790818 28 C 5.488855 5.064303 6.537643 12.839364 5.638471 29 C 6.178738 5.521609 7.207366 13.921168 6.310854 30 C 5.918388 5.428857 6.683418 13.782413 6.215430 31 C 4.911757 4.875575 5.357619 12.558059 5.440459 32 H 2.098082 2.150770 6.349078 9.607369 1.080977 33 H 3.229779 2.145388 6.157780 12.253275 3.146329 34 H 3.235885 5.018503 1.929501 8.155140 4.373624 35 H 5.091606 6.135384 3.316867 10.938079 6.148664 36 H 6.929964 8.955667 3.345055 7.701092 8.226956 37 H 6.898060 9.097838 4.065629 5.629532 8.095634 38 H 8.071077 10.295244 5.830995 3.486234 9.102891 39 H 6.606494 8.662565 4.894171 3.488737 7.462113 40 H 5.122299 7.213155 2.531139 5.640912 6.211018 41 H 4.199275 4.553897 4.943584 10.726035 4.595091 42 H 7.124692 6.246287 8.280079 14.923852 7.134931 43 H 6.711386 6.097365 7.438469 14.687996 6.981573 44 H 3.264293 3.957653 4.076517 10.949335 4.120785 45 H 2.522150 4.181758 2.755635 9.193611 3.747491 46 H 5.637462 6.960726 3.005682 9.656609 6.664929 47 H 6.639164 7.924166 3.473306 10.550679 7.744964 48 H 6.092315 6.951997 4.187288 11.338668 6.995592 11 12 13 14 15 11 C 0.000000 12 C 2.526777 0.000000 13 C 3.387877 1.551793 0.000000 14 C 4.799270 2.544999 1.563318 0.000000 15 C 5.895757 3.918993 2.562195 1.535135 0.000000 16 C 5.460968 2.976558 2.526617 1.506870 2.481707 17 C 7.237166 4.808359 4.825882 3.916767 4.665662 18 C 6.682253 4.390945 4.276525 3.673136 4.351136 19 C 10.351936 8.950612 8.926300 8.920865 9.277169 20 C 7.385806 5.362757 5.287020 4.937538 5.489077 21 C 8.364002 6.396538 6.524320 6.143588 6.775147 22 C 9.235679 7.470964 7.588839 7.340808 7.892287 23 C 9.235501 7.660078 7.623385 7.539375 7.942134 24 C 8.358915 6.822863 6.598876 6.600133 6.884961 25 C 7.391449 5.631153 5.347260 5.240381 5.574334 26 C 3.311997 2.515356 1.525467 2.537235 2.998610 27 C 3.731040 3.582970 2.536060 3.621110 3.663299 28 C 4.390879 4.718158 3.805955 4.763976 4.653400 29 C 4.696745 5.075495 4.348072 5.118546 5.093795 30 C 4.365325 4.385766 3.844213 4.417135 4.636446 31 C 3.675488 3.103685 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222130 6.634954 7.636030 33 H 1.080389 2.862037 3.592702 4.875950 5.919937 34 H 4.384472 2.659772 1.930754 2.487759 3.083549 35 H 4.915120 2.739740 2.163999 1.091829 2.153636 36 H 8.160482 5.769456 5.885360 4.952579 5.662277 37 H 8.605955 6.548380 6.812603 6.305922 7.047810 38 H 10.068576 8.329346 8.548131 8.269998 8.869710 39 H 8.607452 7.279385 6.940882 7.076524 7.227936 40 H 6.849134 5.148822 4.635141 4.618616 4.803459 41 H 4.020809 3.828562 2.732591 3.865133 3.816870 42 H 5.526919 6.122381 5.430866 6.168569 6.056903 43 H 5.009394 5.062145 4.689651 5.088550 5.347403 44 H 2.724522 1.089772 2.184636 2.815754 4.227362 45 H 3.298827 1.089333 2.176866 2.736185 4.181811 46 H 6.072199 4.220915 2.782429 2.168840 1.091215 47 H 6.848091 4.711702 3.512104 2.171720 1.091911 48 H 5.883364 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228432 1.363586 0.000000 19 C 7.738003 6.606033 5.700284 0.000000 20 C 3.598216 2.533295 1.473643 4.226723 0.000000 21 C 4.717860 3.027462 2.501068 3.716758 1.398980 22 C 5.973234 4.402501 3.771874 2.452088 2.418959 23 C 6.320295 5.196798 4.266118 1.434176 2.792548 24 C 5.541839 4.933549 3.763098 2.452553 2.418762 25 C 4.160343 3.753870 2.487028 3.717968 1.398167 26 C 3.869715 6.254574 5.763592 10.293902 6.770144 27 C 4.878027 7.244879 6.564947 10.538136 7.382439 28 C 6.127616 8.532007 7.913568 11.874379 8.759857 29 C 6.575957 8.988994 8.555620 12.916946 9.552387 30 C 5.869606 8.217455 7.963347 12.727859 9.094800 31 C 4.530671 6.859863 6.611976 11.483300 7.765742 32 H 6.776098 7.968577 7.066416 8.861420 7.144860 33 H 5.741008 7.650161 7.229978 11.269663 8.082856 34 H 2.448334 4.198268 3.183705 7.098948 3.787536 35 H 2.120210 4.266230 4.331741 9.798995 5.703155 36 H 3.489827 1.079255 2.204844 6.597068 2.932504 37 H 4.820731 2.742288 2.723915 4.581859 2.158092 38 H 6.859417 5.066814 4.644552 2.672308 3.401577 39 H 6.183862 5.870722 4.631890 2.673248 3.401376 40 H 3.783052 4.021838 2.686338 4.590883 2.147741 41 H 4.900823 7.148288 6.294729 9.783824 6.925960 42 H 7.639238 10.054333 9.631250 13.935240 10.622324 43 H 6.509880 8.772612 8.658956 13.615409 9.865339 44 H 3.390305 5.162762 5.012904 9.863233 6.125607 45 H 2.567131 3.953399 3.546068 8.109812 4.479587 46 H 2.769495 4.793367 4.199237 8.596848 5.102570 47 H 2.685397 4.465281 4.391482 9.444807 5.586433 48 H 3.436861 5.699102 5.407454 10.257624 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783729 2.421326 1.397282 0.000000 25 C 2.409821 2.784223 2.406125 1.384514 0.000000 26 C 8.034599 9.074345 9.030407 7.929630 6.722195 27 C 8.706906 9.614744 9.372731 8.158679 7.075352 28 C 10.087028 10.996336 10.732074 9.497205 8.436748 29 C 10.841941 11.850215 11.712323 10.532923 9.391958 30 C 10.317993 11.425040 11.449084 10.364584 9.136121 31 C 8.964104 10.093780 10.177024 9.143590 7.884625 32 H 7.911637 8.349599 8.073686 7.316586 6.821319 33 H 9.087912 10.044829 10.102611 9.209404 8.161435 34 H 5.111324 6.001093 5.843994 4.730843 3.544399 35 H 6.797344 8.065861 8.394497 7.543131 6.170683 36 H 2.929073 4.246126 5.260298 5.270804 4.274883 37 H 1.083932 2.131891 3.383563 3.867448 3.396597 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269350 9.062943 8.689302 7.422391 6.439955 42 H 11.918754 12.916343 12.750169 11.550397 10.430811 43 H 11.041105 12.200245 12.307982 11.270264 10.009329 44 H 7.080206 8.232710 8.543699 7.774591 6.545573 45 H 5.411003 6.505202 6.800856 6.088263 4.905791 46 H 6.455756 7.444900 7.324880 6.171356 4.940076 47 H 6.781057 7.939142 8.094373 7.132304 5.818804 48 H 7.837395 8.942183 8.944716 7.837472 6.554479 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634999 5.624305 6.446025 7.207837 7.217148 33 H 3.157134 3.669702 4.074470 4.071751 3.605421 34 H 3.200747 3.616816 4.999346 5.880457 5.636595 35 H 2.761571 4.036355 4.988121 5.044747 4.092803 36 H 7.308935 8.320416 9.602254 10.029063 9.213593 37 H 8.333492 9.146135 10.511857 11.152733 10.504676 38 H 10.049759 10.635826 12.019117 12.842923 12.371283 39 H 8.154139 8.199418 9.485686 10.614108 10.587044 40 H 5.908110 6.144771 7.484266 8.489291 8.325893 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143699 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736721 3.983700 4.915472 4.970131 4.035678 45 H 3.460783 4.488897 5.708139 6.128151 5.421872 46 H 3.319672 3.649497 4.729398 5.435581 5.219405 47 H 4.008631 4.724916 5.635380 5.959183 5.407618 48 H 2.672430 3.194765 3.928537 4.238829 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478637 0.000000 33 H 3.111006 4.160716 0.000000 34 H 4.435242 5.004062 4.964418 0.000000 35 H 2.826505 7.126600 4.787633 3.488938 0.000000 36 H 7.858768 8.777878 8.578485 5.238594 5.210597 37 H 9.129087 8.372547 9.263782 5.639247 6.806679 38 H 11.024699 9.101880 10.881003 7.023349 8.932360 39 H 9.441609 7.364075 9.483572 5.015679 8.082011 40 H 7.132774 6.461900 7.580651 2.761169 5.632133 41 H 3.363317 5.285650 4.228041 3.181217 4.520390 42 H 3.383823 7.987976 4.836140 6.933093 6.051104 43 H 2.132349 8.003799 4.109337 6.554703 4.561180 44 H 2.796548 5.157872 2.684941 3.642912 2.565388 45 H 4.097462 4.597673 3.787438 2.557345 3.027415 46 H 4.243297 7.408116 6.250041 2.659230 3.059987 47 H 4.430734 8.591760 6.841201 3.889455 2.515438 48 H 3.071873 7.889222 5.747739 3.759635 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316776 0.000000 38 H 4.708830 2.456551 0.000000 39 H 6.282354 4.951177 4.297158 0.000000 40 H 4.743922 4.291756 4.950672 2.470786 0.000000 41 H 8.224238 8.819879 10.106353 7.360460 5.463437 42 H 11.090377 12.235025 13.914211 11.590681 9.507944 43 H 9.719732 11.143860 13.114562 11.545668 9.241610 44 H 6.058445 7.090649 9.037109 8.289166 6.108434 45 H 4.861890 5.513428 7.321447 6.658330 4.598235 46 H 5.801130 6.886458 8.469187 6.398314 4.060818 47 H 5.352432 6.962337 8.867705 7.551733 5.161261 48 H 6.692327 8.111157 9.929695 8.105114 5.719171 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474229 5.969111 4.509653 0.000000 45 H 4.571747 7.185848 6.067299 1.770541 0.000000 46 H 3.490888 6.389659 6.052985 4.763499 4.409062 47 H 4.893820 6.872698 5.986169 4.913116 4.827655 48 H 3.557319 5.134216 4.548550 4.419580 4.743740 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724437 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4752681014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000005 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2783 368. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 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 -0.000000060 0.000000341 0.000000019 2 9 0.000000321 0.000000821 0.000000457 3 9 -0.000000047 0.000000573 0.000000067 4 8 -0.000000041 0.000000037 -0.000000036 5 7 0.000000460 0.000000089 0.000000434 6 7 0.000000466 -0.000000505 0.000000217 7 7 0.000000523 -0.000000122 0.000000657 8 7 -0.000000150 0.000000000 -0.000000158 9 7 -0.000000583 -0.000001588 -0.000000908 10 6 0.000000565 -0.000000553 0.000000481 11 6 0.000000573 -0.000000097 0.000000530 12 6 0.000000316 0.000000122 0.000000334 13 6 0.000000059 0.000000293 0.000000129 14 6 -0.000000061 0.000000467 0.000000039 15 6 -0.000000302 0.000000631 -0.000000164 16 6 -0.000000081 0.000000238 -0.000000035 17 6 -0.000000167 -0.000000023 -0.000000127 18 6 -0.000000148 -0.000000190 -0.000000236 19 6 -0.000000148 -0.000001586 -0.000000471 20 6 -0.000000238 -0.000000514 -0.000000298 21 6 -0.000000228 -0.000000692 -0.000000393 22 6 -0.000000442 -0.000000951 -0.000000436 23 6 -0.000000427 -0.000001056 -0.000000670 24 6 -0.000000358 -0.000000864 -0.000000739 25 6 -0.000000376 -0.000000580 -0.000000480 26 6 0.000000076 0.000000502 0.000000194 27 6 0.000000022 0.000000423 0.000000092 28 6 0.000000042 0.000000631 0.000000178 29 6 0.000000145 0.000000909 0.000000323 30 6 0.000000240 0.000000964 0.000000445 31 6 0.000000170 0.000000780 0.000000373 32 1 0.000000607 -0.000000725 0.000000423 33 1 0.000000618 0.000000258 0.000000700 34 1 -0.000000104 -0.000000068 -0.000000115 35 1 0.000000023 0.000000645 0.000000154 36 1 -0.000000127 -0.000000070 -0.000000153 37 1 -0.000000121 -0.000000659 -0.000000248 38 1 -0.000000243 -0.000001187 -0.000000436 39 1 -0.000000432 -0.000000968 -0.000000671 40 1 -0.000000343 -0.000000429 -0.000000451 41 1 -0.000000087 0.000000234 -0.000000033 42 1 0.000000168 0.000001053 0.000000382 43 1 0.000000329 0.000001169 0.000000566 44 1 0.000000398 0.000000322 0.000000459 45 1 0.000000280 -0.000000035 0.000000287 46 1 -0.000000398 0.000000440 -0.000000308 47 1 -0.000000400 0.000000733 -0.000000246 48 1 -0.000000287 0.000000792 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001588 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000075 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= -3.37D-11 DEPred=-9.58D-12 R= 3.51D+00 Trust test= 3.51D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.55157655D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74979430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00000 0.00000 0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 0.00000 0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 -0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 -0.00000 -0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 0.00000 0.00000 2.93246 R19 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88272 R23 2.90098 -0.00000 0.00000 0.00000 0.00000 2.90098 R24 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 R28 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57680 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 0.00000 0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 0.00000 0.00000 2.64369 R34 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R35 2.61456 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63143 0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R46 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R47 2.61348 0.00000 0.00000 -0.00000 -0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61181 0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 0.00000 0.00000 2.11179 A5 2.26132 0.00000 0.00000 -0.00000 -0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 -0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96765 A16 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 -0.00000 0.00000 -0.00000 -0.00000 1.91600 A20 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 -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 0.000322 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-6.288120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977021 7.926738 6.671586 2 9 0 -1.995449 10.816321 2.821843 3 9 0 2.361759 9.384816 -0.060066 4 8 0 1.085295 8.420409 4.463539 5 7 0 1.126611 11.194094 5.091334 6 7 0 2.136306 10.915642 5.946852 7 7 0 2.712311 12.610444 4.572600 8 7 0 -0.491016 7.381826 6.489715 9 7 0 3.766936 4.254465 11.993201 10 6 0 3.059232 11.788172 5.596711 11 6 0 1.491618 12.203756 4.282798 12 6 0 -0.102486 10.427918 5.113356 13 6 0 -0.055449 9.191589 4.176692 14 6 0 -1.349969 8.337172 4.372017 15 6 0 -1.364824 7.114938 3.443275 16 6 0 -1.476355 7.878738 5.801885 17 6 0 -2.193044 7.230490 8.033374 18 6 0 -0.873622 7.014384 7.765432 19 6 0 2.984405 4.723196 11.281019 20 6 0 0.121730 6.432063 8.682930 21 6 0 -0.114359 6.373196 10.060589 22 6 0 0.817833 5.811631 10.914941 23 6 0 2.013766 5.303452 10.398962 24 6 0 2.264853 5.364407 9.025777 25 6 0 1.323538 5.925141 8.179384 26 6 0 0.066500 9.650686 2.727068 27 6 0 1.175784 9.299292 1.962179 28 6 0 1.278310 9.739973 0.654525 29 6 0 0.313155 10.529164 0.055921 30 6 0 -0.798739 10.887144 0.807629 31 6 0 -0.898462 10.445651 2.113528 32 1 0 4.014172 11.838615 6.100752 33 1 0 0.844423 12.606722 3.517293 34 1 0 0.922083 7.982219 5.321096 35 1 0 -2.207819 8.970860 4.138300 36 1 0 -2.743240 7.005169 8.934099 37 1 0 -1.027618 6.784217 10.475234 38 1 0 0.628342 5.771997 11.981170 39 1 0 3.192671 4.970694 8.627411 40 1 0 1.513003 5.967381 7.114102 41 1 0 1.952775 8.683993 2.394436 42 1 0 0.432503 10.852810 -0.970789 43 1 0 -1.588962 11.502911 0.395295 44 1 0 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6.329082 9.533683 4.990705 5.948602 18 C 2.540310 6.336584 8.793467 4.088614 5.349926 19 C 8.188293 11.553474 12.277564 7.984612 9.145278 20 C 3.985199 7.619482 9.496129 4.762903 6.048660 21 C 4.700389 8.699385 10.845675 6.079245 7.033815 22 C 6.072944 9.922686 11.644833 6.964040 7.936035 23 C 6.758914 10.192069 11.232538 6.768067 7.978573 24 C 6.291661 9.293134 9.936077 5.616451 7.124654 25 C 4.977413 7.977629 8.996432 4.482257 6.110376 26 C 5.272024 2.370511 3.620362 2.359419 3.015907 27 C 6.427145 3.618994 2.345918 2.652814 3.658456 28 C 7.589511 4.071031 1.345600 4.035726 4.671483 29 C 7.833575 3.614200 2.349418 4.946731 5.143854 30 C 6.920615 2.343969 3.605362 4.795836 4.706519 31 C 5.607247 1.357382 4.059424 3.682316 3.678099 32 H 8.031526 6.921840 6.834273 4.789876 3.126075 33 H 6.815809 3.428419 5.047821 4.298676 2.133718 34 H 4.126731 4.773928 5.744289 0.976756 3.226571 35 H 2.845945 2.276815 6.219219 3.354606 4.119401 36 H 2.454161 7.241805 10.612198 6.053635 6.876749 37 H 4.424168 8.704536 11.368533 6.578906 7.285197 38 H 6.770024 10.780666 12.690491 7.983588 8.781643 39 H 7.115374 9.736148 9.779936 5.803396 7.450044 40 H 4.918863 7.365117 7.991742 3.636725 5.617777 41 H 6.570413 4.507546 2.585150 2.259023 3.775767 42 H 8.865249 4.503370 2.589682 5.989543 6.111268 43 H 7.355783 2.554364 4.505760 5.762298 5.433459 44 H 4.185662 2.295044 6.138850 3.358726 2.074190 45 H 3.534384 3.822513 6.767257 2.725049 2.042801 46 H 4.195636 4.643423 5.469954 2.619013 5.176618 47 H 3.435474 4.390287 6.570777 3.937689 5.960503 48 H 4.593103 3.474840 4.882223 3.363343 5.265611 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436820 6.424568 0.000000 9 N 9.142678 11.224969 7.628820 0.000000 10 C 1.317460 1.358414 5.728666 9.908212 0.000000 11 C 2.200894 1.318890 5.661478 11.305689 2.087221 12 C 2.438191 3.602626 3.365115 10.020789 3.475685 13 C 3.302970 4.416537 2.969014 10.004181 4.296503 14 C 4.613320 5.899423 2.476920 10.046575 5.731521 15 C 5.742051 6.935343 3.180498 10.373933 6.785917 16 C 4.721770 6.437787 1.300355 8.885935 5.991437 17 C 6.056169 8.061226 2.302755 7.749730 7.368595 18 C 5.252305 7.373532 1.381613 6.857547 6.554368 19 C 8.216994 10.357876 6.488717 1.157267 9.068122 20 C 5.625577 7.859918 2.467326 5.383990 6.844090 21 C 6.528563 8.775611 3.729657 4.825812 7.701938 22 C 7.243701 9.488845 4.874548 3.504942 8.308218 23 C 7.164703 9.371584 5.086825 2.591443 8.136720 24 C 6.349213 8.516810 4.253987 3.506255 7.324909 25 C 5.527195 7.722101 2.875677 4.827686 6.637618 26 C 4.031280 4.377952 4.429003 11.343440 4.664777 27 C 4.405996 4.487642 5.191674 11.523269 4.790795 28 C 5.488814 5.064313 6.537646 12.839377 5.638440 29 C 6.178699 5.521600 7.207367 13.921175 6.310816 30 C 5.918354 5.428834 6.683417 13.782411 6.215393 31 C 4.911729 4.875556 5.357616 12.558051 5.440429 32 H 2.098082 2.150770 6.349093 9.607362 1.080977 33 H 3.229779 2.145388 6.157778 12.253256 3.146329 34 H 3.235873 5.018528 1.929506 8.155141 4.373631 35 H 5.091606 6.135377 3.316866 10.938078 6.148661 36 H 6.930036 8.955714 3.345055 7.701096 8.227026 37 H 6.898211 9.097970 4.065641 5.629530 8.095795 38 H 8.071185 10.295348 5.831003 3.486233 9.103017 39 H 6.606339 8.662449 4.894165 3.488739 7.461967 40 H 5.122135 7.213034 2.531128 5.640913 6.210870 41 H 4.199238 4.553933 4.943589 10.726052 4.595078 42 H 7.124651 6.246276 8.280081 14.923861 7.134891 43 H 6.711355 6.097331 7.438466 14.687989 6.981533 44 H 3.264299 3.957644 4.076489 10.949286 4.120785 45 H 2.522164 4.181758 2.755609 9.193557 3.747499 46 H 5.637451 6.960750 3.005702 9.656653 6.664933 47 H 6.639161 7.924177 3.473323 10.550722 7.744967 48 H 6.092298 6.952004 4.187301 11.338703 6.995583 11 12 13 14 15 11 C 0.000000 12 C 2.526775 0.000000 13 C 3.387893 1.551793 0.000000 14 C 4.799275 2.544998 1.563318 0.000000 15 C 5.895772 3.918993 2.562195 1.535135 0.000000 16 C 5.460977 2.976560 2.526619 1.506870 2.481707 17 C 7.237190 4.808376 4.825891 3.916766 4.665652 18 C 6.682266 4.390942 4.276528 3.673138 4.351142 19 C 10.351921 8.950576 8.926293 8.920870 9.277200 20 C 7.385810 5.362741 5.287018 4.937541 5.489093 21 C 8.364057 6.396563 6.524343 6.143597 6.775152 22 C 9.235722 7.470976 7.588857 7.340816 7.892300 23 C 9.235491 7.660046 7.623380 7.539380 7.942162 24 C 8.358854 6.822791 6.598845 6.600133 6.885001 25 C 7.391389 5.631081 5.347227 5.240380 5.574373 26 C 3.312012 2.515357 1.525467 2.537235 2.998609 27 C 3.731077 3.582972 2.536060 3.621107 3.663295 28 C 4.390910 4.718161 3.805955 4.763973 4.653395 29 C 4.696757 5.075497 4.348072 5.118544 5.093792 30 C 4.365319 4.385767 3.844213 4.417134 4.636445 31 C 3.675480 3.103686 2.557340 3.122549 3.616541 32 H 3.130745 4.462274 5.222123 6.634956 7.636027 33 H 1.080389 2.862034 3.592730 4.875958 5.919962 34 H 4.384496 2.659763 1.930753 2.487763 3.083558 35 H 4.915112 2.739741 2.163999 1.091829 2.153636 36 H 8.160510 5.769477 5.885370 4.952578 5.662263 37 H 8.606056 6.548447 6.812649 6.305937 7.047803 38 H 10.068649 8.329380 8.548162 8.270009 8.869716 39 H 8.607348 7.279282 6.940832 7.076521 7.227988 40 H 6.849023 5.148707 4.635078 4.618610 4.803514 41 H 4.020860 3.828564 2.732591 3.865130 3.816865 42 H 5.526930 6.122383 5.430866 6.168566 6.056899 43 H 5.009374 5.062146 4.689651 5.088549 5.347404 44 H 2.724508 1.089771 2.184636 2.815746 4.227357 45 H 3.298823 1.089333 2.176865 2.736189 4.181813 46 H 6.072224 4.220914 2.782428 2.168840 1.091215 47 H 6.848101 4.711701 3.512103 2.171721 1.091911 48 H 5.883377 4.244958 2.833854 2.176227 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738005 6.606035 5.700286 0.000000 20 C 3.598217 2.533295 1.473643 4.226724 0.000000 21 C 4.717864 3.027455 2.501069 3.716758 1.398980 22 C 5.973238 4.402496 3.771875 2.452089 2.418960 23 C 6.320297 5.196800 4.266120 1.434176 2.792549 24 C 5.541839 4.933556 3.763100 2.452554 2.418762 25 C 4.160341 3.753878 2.487030 3.717968 1.398167 26 C 3.869716 6.254580 5.763595 10.293901 6.770146 27 C 4.878027 7.244884 6.564953 10.538146 7.382447 28 C 6.127616 8.532011 7.913573 11.874391 8.759864 29 C 6.575957 8.988996 8.555623 12.916952 9.552391 30 C 5.869605 8.217457 7.963348 12.727856 9.094800 31 C 4.530671 6.859867 6.611976 11.483294 7.765740 32 H 6.776122 7.968649 7.066462 8.861420 7.144897 33 H 5.741011 7.650167 7.229980 11.269647 8.082852 34 H 2.448340 4.198281 3.183715 7.098949 3.787542 35 H 2.120209 4.266229 4.331740 9.798993 5.703153 36 H 3.489826 1.079255 2.204844 6.597072 2.932506 37 H 4.820740 2.742272 2.723915 4.581858 2.158092 38 H 6.859422 5.066805 4.644552 2.672308 3.401578 39 H 6.183860 5.870731 4.631891 2.673249 3.401377 40 H 3.783049 4.021851 2.686341 4.590883 2.147741 41 H 4.900824 7.148294 6.294737 9.783840 6.925971 42 H 7.639237 10.054334 9.631253 13.935249 10.622329 43 H 6.509879 8.772613 8.658955 13.615403 9.865336 44 H 3.390295 5.162765 5.012887 9.863187 6.125579 45 H 2.567137 3.953425 3.546062 8.109761 4.479561 46 H 2.769495 4.793357 4.199246 8.596890 5.102592 47 H 2.685396 4.465262 4.391487 9.444847 5.586451 48 H 3.436861 5.699093 5.407460 10.257656 6.537339 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784222 2.406126 1.384514 0.000000 26 C 8.034624 9.074365 9.030407 7.929608 6.722171 27 C 8.706936 9.614772 9.372740 8.158664 7.075334 28 C 10.087058 10.996365 10.732086 9.497194 8.436734 29 C 10.841966 11.850238 11.712329 10.532909 9.391941 30 C 10.318012 11.425056 11.449082 10.364564 9.136099 31 C 8.964122 10.093794 10.177019 9.143566 7.884599 32 H 7.911756 8.349702 8.073698 7.316506 6.821246 33 H 9.087950 10.044857 10.102598 9.209351 8.161383 34 H 5.111356 6.001119 5.843996 4.730818 3.544368 35 H 6.797348 8.065864 8.394496 7.543125 6.170676 36 H 2.929059 4.246117 5.260302 5.270816 4.274896 37 H 1.083932 2.131889 3.383563 3.867447 3.396596 38 H 2.145152 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140877 1.082823 41 H 8.269385 9.062978 8.689317 7.422381 6.439940 42 H 11.918779 12.916367 12.750177 11.550385 10.430797 43 H 11.041120 12.200257 12.307977 11.270241 10.009306 44 H 7.080215 8.232706 8.543657 7.774515 6.545498 45 H 5.411026 6.505205 6.800811 6.088174 4.905701 46 H 6.455765 7.444918 7.324917 6.171409 4.940126 47 H 6.781052 7.939148 8.094408 7.132363 5.818861 48 H 7.837402 8.942197 8.944744 7.837510 6.554513 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634971 5.624268 6.445978 7.207786 7.217102 33 H 3.157178 3.669779 4.074549 4.071805 3.605442 34 H 3.200747 3.616817 4.999348 5.880458 5.636595 35 H 2.761569 4.036352 4.988117 5.044744 4.092801 36 H 7.308942 8.320421 9.602258 10.029065 9.213595 37 H 8.333535 9.146183 10.511903 11.152775 10.504712 38 H 10.049791 10.635868 12.019159 12.842958 12.371310 39 H 8.154099 8.199385 9.485658 10.614078 10.587008 40 H 5.908060 6.144726 7.484228 8.489254 8.325853 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736726 3.983708 4.915483 4.970142 4.035687 45 H 3.460783 4.488896 5.708139 6.128153 5.421875 46 H 3.319672 3.649494 4.729395 5.435579 5.219406 47 H 4.008631 4.724912 5.635375 5.959179 5.407617 48 H 2.672430 3.194760 3.928532 4.238825 3.853479 31 32 33 34 35 31 C 0.000000 32 H 6.478602 0.000000 33 H 3.111018 4.160716 0.000000 34 H 4.435242 5.004065 4.964450 0.000000 35 H 2.826504 7.126599 4.787622 3.488940 0.000000 36 H 7.858773 8.777965 8.578491 5.238607 5.210595 37 H 9.129124 8.372734 9.263857 5.639297 6.806689 38 H 11.024724 9.102034 10.881056 7.023386 8.932365 39 H 9.441568 7.363913 9.483486 5.015634 8.082002 40 H 7.132728 6.461742 7.580560 2.761093 5.632123 41 H 3.363317 5.285620 4.228127 3.181219 4.520387 42 H 3.383823 7.987920 4.836194 6.933094 6.051101 43 H 2.132349 8.003752 4.109334 6.554703 4.561178 44 H 2.796554 5.157874 2.684919 3.642901 2.565380 45 H 4.097466 4.597684 3.787426 2.557328 3.027424 46 H 4.243299 7.408115 6.250080 2.659241 3.059987 47 H 4.430734 8.591762 6.841215 3.889465 2.515438 48 H 3.071875 7.889207 5.747768 3.759643 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316739 0.000000 38 H 4.708813 2.456549 0.000000 39 H 6.282372 4.951177 4.297159 0.000000 40 H 4.743943 4.291757 4.950672 2.470784 0.000000 41 H 8.224245 8.819931 10.106400 7.360429 5.463390 42 H 11.090378 12.235066 13.914247 11.590654 9.507911 43 H 9.719733 11.143893 13.114584 11.545632 9.241572 44 H 6.058451 7.090697 9.037125 8.289063 6.108325 45 H 4.861921 5.513499 7.321475 6.658209 4.598101 46 H 5.801117 6.886454 8.469199 6.398381 4.060890 47 H 5.352408 6.962308 8.867697 7.551812 5.161348 48 H 6.692314 8.111154 9.929704 8.105162 5.719219 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474237 5.969122 4.509661 0.000000 45 H 4.571744 7.185850 6.067303 1.770541 0.000000 46 H 3.490883 6.389657 6.052986 4.763495 4.409061 47 H 4.893815 6.872694 5.986169 4.913109 4.827659 48 H 3.557313 5.134212 4.548551 4.419579 4.743743 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301522 0.0724438 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4748878790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= -0.000015 -0.000022 0.000028 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3130 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1156. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 0.000000357 -0.000000014 2 9 0.000000318 0.000000816 0.000000410 3 9 -0.000000062 0.000000601 0.000000077 4 8 -0.000000067 0.000000022 -0.000000040 5 7 0.000000487 -0.000000042 0.000000205 6 7 0.000000340 -0.000000217 0.000000521 7 7 0.000000664 -0.000000330 0.000000392 8 7 -0.000000114 -0.000000068 -0.000000064 9 7 -0.000000484 -0.000001666 -0.000000837 10 6 0.000000487 -0.000000566 0.000000535 11 6 0.000000620 0.000000060 0.000000759 12 6 0.000000258 -0.000000063 0.000000349 13 6 0.000000087 0.000000485 0.000000049 14 6 -0.000000096 0.000000328 0.000000081 15 6 -0.000000229 0.000000674 -0.000000144 16 6 -0.000000188 0.000000265 -0.000000053 17 6 -0.000000245 -0.000000031 -0.000000110 18 6 -0.000000105 -0.000000097 -0.000000413 19 6 -0.000000522 -0.000001346 -0.000000805 20 6 -0.000000218 -0.000000539 -0.000000208 21 6 -0.000000170 -0.000000636 -0.000000374 22 6 -0.000000043 -0.000001058 -0.000000538 23 6 -0.000000445 -0.000001069 -0.000000576 24 6 -0.000000441 -0.000000945 -0.000000473 25 6 -0.000000332 -0.000000704 -0.000000454 26 6 0.000000103 0.000000455 0.000000246 27 6 0.000000043 0.000000446 0.000000068 28 6 0.000000035 0.000000611 0.000000240 29 6 0.000000156 0.000000925 0.000000310 30 6 0.000000258 0.000000948 0.000000393 31 6 0.000000121 0.000000789 0.000000469 32 1 0.000000570 -0.000000682 0.000000411 33 1 0.000000619 0.000000217 0.000000632 34 1 -0.000000086 -0.000000085 -0.000000089 35 1 0.000000004 0.000000654 0.000000138 36 1 -0.000000098 -0.000000098 -0.000000133 37 1 -0.000000130 -0.000000558 -0.000000251 38 1 -0.000000215 -0.000001115 -0.000000485 39 1 -0.000000517 -0.000001021 -0.000000679 40 1 -0.000000400 -0.000000468 -0.000000505 41 1 -0.000000073 0.000000255 -0.000000033 42 1 0.000000154 0.000001055 0.000000393 43 1 0.000000316 0.000001161 0.000000546 44 1 0.000000401 0.000000349 0.000000450 45 1 0.000000344 -0.000000016 0.000000297 46 1 -0.000000425 0.000000440 -0.000000321 47 1 -0.000000425 0.000000714 -0.000000246 48 1 -0.000000284 0.000000794 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001666 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000063 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 5.28D-11 DEPred=-6.29D-11 R=-8.39D-01 Trust test=-8.39D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.09624366D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51893 0.48107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 -0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 -0.00000 0.00000 3.24783 R3 2.56508 -0.00000 -0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 -0.00000 -0.00000 -0.00000 -0.00000 2.54282 R5 2.65794 0.00000 -0.00000 0.00000 -0.00000 2.65794 R6 1.84580 0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 -0.00000 0.00000 2.55563 R8 2.53982 -0.00000 -0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 -0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 -0.00000 0.00000 0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 -0.00000 -0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 -0.00000 0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 -0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 -0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88272 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 -0.00000 -0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 -0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R26 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06214 0.00000 -0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 -0.00000 0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R31 2.78478 0.00000 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0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 -0.00000 0.00000 0.00083 D121 3.13835 -0.00000 -0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.798760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977016 7.926747 6.671590 2 9 0 -1.995458 10.816310 2.821832 3 9 0 2.361770 9.384825 -0.060057 4 8 0 1.085296 8.420424 4.463546 5 7 0 1.126597 11.194103 5.091339 6 7 0 2.136275 10.915664 5.946882 7 7 0 2.712311 12.610437 4.572607 8 7 0 -0.491015 7.381825 6.489713 9 7 0 3.766937 4.254444 11.993186 10 6 0 3.059211 11.788185 5.596741 11 6 0 1.491622 12.203747 4.282791 12 6 0 -0.102500 10.427927 5.113353 13 6 0 -0.055452 9.191595 4.176692 14 6 0 -1.349968 8.337171 4.372016 15 6 0 -1.364813 7.114934 3.443277 16 6 0 -1.476354 7.878739 5.801885 17 6 0 -2.193038 7.230500 8.033378 18 6 0 -0.873618 7.014389 7.765433 19 6 0 2.984406 4.723180 11.281007 20 6 0 0.121734 6.432064 8.682928 21 6 0 -0.114338 6.373228 10.060591 22 6 0 0.817854 5.811658 10.914940 23 6 0 2.013768 5.303441 10.398953 24 6 0 2.264837 5.364366 9.025764 25 6 0 1.323523 5.925105 8.179374 26 6 0 0.066499 9.650688 2.727068 27 6 0 1.175788 9.299299 1.962184 28 6 0 1.278316 9.739977 0.654530 29 6 0 0.313159 10.529160 0.055919 30 6 0 -0.798741 10.887135 0.807622 31 6 0 -0.898466 10.445645 2.113522 32 1 0 4.014141 11.838636 6.100800 33 1 0 0.844443 12.606700 3.517265 34 1 0 0.922081 7.982230 5.321101 35 1 0 -2.207821 8.970853 4.138295 36 1 0 -2.743232 7.005182 8.934105 37 1 0 -1.027581 6.784278 10.475240 38 1 0 0.628377 5.772048 11.981173 39 1 0 3.192641 4.970623 8.627392 40 1 0 1.512973 5.967322 7.114088 41 1 0 1.952781 8.684006 2.394445 42 1 0 0.432508 10.852804 -0.970791 43 1 0 -1.588966 11.502896 0.395283 44 1 0 -0.928835 11.082233 4.836486 45 1 0 -0.243721 10.104455 6.143920 46 1 0 -0.480506 6.499500 3.616459 47 1 0 -2.253847 6.508291 3.627321 48 1 0 -1.373923 7.424038 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912603 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649899 4.233975 4.798171 0.000000 5 N 5.478362 3.878224 5.597858 2.844139 0.000000 6 N 5.966957 5.181412 6.203034 3.087243 1.352380 7 N 7.662319 5.333592 5.655884 4.496141 2.188510 8 N 2.551514 5.245226 7.419561 2.769259 4.370993 9 N 9.342703 12.664005 13.174823 9.013438 10.137344 10 C 7.245830 5.847593 6.185623 4.064762 2.084073 11 C 6.630824 4.027296 5.250124 3.809372 1.344015 12 C 4.116655 2.997533 5.824505 2.421400 1.448513 13 C 4.044736 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994304 5.875190 2.438405 3.848748 15 C 3.698682 3.805797 5.595818 2.957750 5.055972 16 C 1.735132 4.216575 7.166718 2.940514 4.274560 17 C 1.718676 6.329082 9.533682 4.990700 5.948590 18 C 2.540310 6.336586 8.793463 4.088610 5.349920 19 C 8.188292 11.553481 12.277554 7.984610 9.145287 20 C 3.985199 7.619486 9.496123 4.762899 6.048659 21 C 4.700391 8.699380 10.845660 6.079230 7.033791 22 C 6.072945 9.922685 11.644817 6.964027 7.936017 23 C 6.758913 10.192075 11.232529 6.768065 7.978579 24 C 6.291658 9.293147 9.936077 5.616461 7.124684 25 C 4.977411 7.977642 8.996435 4.482269 6.110407 26 C 5.272022 2.370511 3.620362 2.359418 3.015911 27 C 6.427144 3.618994 2.345918 2.652814 3.658457 28 C 7.589511 4.071031 1.345600 4.035726 4.671486 29 C 7.833576 3.614200 2.349418 4.946731 5.143859 30 C 6.920615 2.343969 3.605362 4.795836 4.706527 31 C 5.607246 1.357382 4.059424 3.682316 3.678107 32 H 8.031498 6.921854 6.834301 4.789876 3.126075 33 H 6.815811 3.428435 5.047771 4.298647 2.133718 34 H 4.126725 4.773929 5.744287 0.976756 3.226568 35 H 2.845945 2.276815 6.219220 3.354606 4.119403 36 H 2.454162 7.241806 10.612196 6.053630 6.876735 37 H 4.424171 8.704523 11.368510 6.578882 7.285151 38 H 6.770027 10.780660 12.690470 7.983569 8.781612 39 H 7.115371 9.736168 9.779944 5.803416 7.450094 40 H 4.918858 7.365137 7.991755 3.636755 5.617832 41 H 6.570412 4.507546 2.585150 2.259023 3.775765 42 H 8.865250 4.503370 2.589682 5.989543 6.111274 43 H 7.355784 2.554364 4.505760 5.762298 5.433468 44 H 4.185659 2.295045 6.138844 3.358725 2.074191 45 H 3.534367 3.822511 6.767258 2.725051 2.042800 46 H 4.195644 4.643422 5.469955 2.619015 5.176615 47 H 3.435487 4.390285 6.570778 3.937690 5.960502 48 H 4.593111 3.474837 4.882225 3.363344 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424561 0.000000 9 N 9.142686 11.224965 7.628819 0.000000 10 C 1.317460 1.358414 5.728657 9.908211 0.000000 11 C 2.200894 1.318890 5.661475 11.305692 2.087221 12 C 2.438190 3.602626 3.365122 10.020805 3.475684 13 C 3.302977 4.416530 2.969015 10.004184 4.296504 14 C 4.613321 5.899420 2.476919 10.046572 5.731519 15 C 5.742056 6.935335 3.180492 10.373919 6.785917 16 C 4.721761 6.437779 1.300355 8.885934 5.991427 17 C 6.056142 8.061210 2.302755 7.749729 7.368570 18 C 5.252289 7.373519 1.381613 6.857547 6.554350 19 C 8.216999 10.357871 6.488716 1.157267 9.068118 20 C 5.625567 7.859906 2.467326 5.383990 6.844075 21 C 6.528521 8.775573 3.729654 4.825812 7.701891 22 C 7.243667 9.488812 4.874546 3.504942 8.308177 23 C 7.164705 9.371577 5.086824 2.591442 8.136713 24 C 6.349249 8.516830 4.253988 3.506255 7.324936 25 C 5.527229 7.722121 2.875679 4.827685 6.637644 26 C 4.031296 4.377951 4.429002 11.343440 4.664788 27 C 4.406018 4.487632 5.191672 11.523264 4.790808 28 C 5.488837 5.064307 6.537644 12.839370 5.638457 29 C 6.178721 5.521604 7.207366 13.921171 6.310837 30 C 5.918373 5.428846 6.683417 13.782411 6.215413 31 C 4.911744 4.875565 5.357617 12.558054 5.440445 32 H 2.098082 2.150770 6.349083 9.607357 1.080977 33 H 3.229779 2.145388 6.157777 12.253260 3.146329 34 H 3.235878 5.018513 1.929503 8.155140 4.373625 35 H 5.091606 6.135381 3.316866 10.938078 6.148663 36 H 6.930005 8.955697 3.345055 7.701093 8.226996 37 H 6.898142 9.097912 4.065635 5.629531 8.095721 38 H 8.071134 10.295300 5.830999 3.486233 9.102957 39 H 6.606403 8.662491 4.894168 3.488738 7.462024 40 H 5.122204 7.213080 2.531133 5.640913 6.210929 41 H 4.199259 4.553914 4.943585 10.726043 4.595086 42 H 7.124674 6.246281 8.280079 14.923856 7.134913 43 H 6.711372 6.097349 7.438468 14.687992 6.981555 44 H 3.264296 3.957649 4.076502 10.949307 4.120785 45 H 2.522155 4.181758 2.755620 9.193580 3.747494 46 H 5.637457 6.960736 3.005694 9.656635 6.664931 47 H 6.639163 7.924170 3.473317 10.550705 7.744965 48 H 6.092307 6.951999 4.187296 11.338688 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387884 1.551793 0.000000 14 C 4.799272 2.544999 1.563318 0.000000 15 C 5.895763 3.918993 2.562195 1.535135 0.000000 16 C 5.460973 2.976560 2.526619 1.506870 2.481707 17 C 7.237183 4.808371 4.825888 3.916766 4.665655 18 C 6.682260 4.390944 4.276527 3.673137 4.351139 19 C 10.351924 8.950591 8.926296 8.920868 9.277187 20 C 7.385806 5.362748 5.287019 4.937540 5.489087 21 C 8.364032 6.396552 6.524333 6.143593 6.775150 22 C 9.235701 7.470971 7.588849 7.340812 7.892294 23 C 9.235492 7.660060 7.623382 7.539377 7.942150 24 C 8.358875 6.822822 6.598858 6.600133 6.884984 25 C 7.391411 5.631112 5.347241 5.240380 5.574356 26 C 3.312003 2.515357 1.525467 2.537235 2.998609 27 C 3.731057 3.582971 2.536059 3.621108 3.663296 28 C 4.390893 4.718160 3.805955 4.763974 4.653396 29 C 4.696751 5.075496 4.348072 5.118545 5.093793 30 C 4.365322 4.385766 3.844213 4.417134 4.636444 31 C 3.675483 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222127 6.634955 7.636029 33 H 1.080389 2.862036 3.592714 4.875953 5.919947 34 H 4.384481 2.659767 1.930753 2.487761 3.083554 35 H 4.915116 2.739741 2.163999 1.091829 2.153636 36 H 8.160503 5.769471 5.885367 4.952579 5.662268 37 H 8.606013 6.548418 6.812629 6.305930 7.047806 38 H 10.068616 8.329366 8.548149 8.270004 8.869713 39 H 8.607387 7.279326 6.940853 7.076522 7.227967 40 H 6.849066 5.148756 4.635105 4.618612 4.803491 41 H 4.020833 3.828563 2.732591 3.865131 3.816866 42 H 5.526924 6.122382 5.430866 6.168567 6.056899 43 H 5.009384 5.062146 4.689651 5.088550 5.347403 44 H 2.724516 1.089771 2.184636 2.815750 4.227359 45 H 3.298825 1.089333 2.176865 2.736187 4.181812 46 H 6.072210 4.220915 2.782429 2.168840 1.091215 47 H 6.848095 4.711702 3.512103 2.171720 1.091911 48 H 5.883369 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717862 3.027458 2.501069 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933553 3.763099 2.452553 2.418762 25 C 4.160342 3.753874 2.487029 3.717968 1.398167 26 C 3.869715 6.254578 5.763594 10.293901 6.770145 27 C 4.878027 7.244881 6.564950 10.538141 7.382443 28 C 6.127616 8.532009 7.913570 11.874385 8.759860 29 C 6.575957 8.988995 8.555621 12.916949 9.552389 30 C 5.869606 8.217457 7.963348 12.727857 9.094800 31 C 4.530671 6.859867 6.611976 11.483296 7.765741 32 H 6.776110 7.968617 7.066439 8.861412 7.144876 33 H 5.741010 7.650169 7.229980 11.269650 8.082853 34 H 2.448337 4.198275 3.183710 7.098948 3.787539 35 H 2.120209 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820736 2.742280 2.723915 4.581858 2.158092 38 H 6.859420 5.066809 4.644552 2.672308 3.401577 39 H 6.183861 5.870727 4.631891 2.673249 3.401376 40 H 3.783050 4.021845 2.686339 4.590883 2.147741 41 H 4.900823 7.148291 6.294733 9.783832 6.925965 42 H 7.639238 10.054334 9.631251 13.935244 10.622326 43 H 6.509880 8.772614 8.658956 13.615405 9.865337 44 H 3.390301 5.162768 5.012897 9.863207 6.125592 45 H 2.567135 3.953417 3.546066 8.109783 4.479573 46 H 2.769494 4.793360 4.199241 8.596872 5.102582 47 H 2.685396 4.465268 4.391485 9.444831 5.586444 48 H 3.436861 5.699096 5.407457 10.257642 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034613 9.074356 9.030407 7.929617 6.722181 27 C 8.706922 9.614759 9.372735 8.158669 7.075341 28 C 10.087044 10.996351 10.732080 9.497198 8.436739 29 C 10.841955 11.850227 11.712326 10.532914 9.391947 30 C 10.318004 11.425049 11.449082 10.364572 9.136108 31 C 8.964114 10.093788 10.177020 9.143576 7.884610 32 H 7.911698 8.349651 8.073685 7.316533 6.821272 33 H 9.087934 10.044844 10.102601 9.209369 8.161402 34 H 5.111342 6.001107 5.843995 4.730828 3.544381 35 H 6.797346 8.065863 8.394496 7.543128 6.170679 36 H 2.929065 4.246121 5.260300 5.270810 4.274890 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269369 9.062962 8.689309 7.422384 6.439945 42 H 11.918768 12.916356 12.750173 11.550389 10.430802 43 H 11.041113 12.200252 12.307979 11.270251 10.009316 44 H 7.080212 8.232708 8.543675 7.774548 6.545531 45 H 5.411017 6.505204 6.800831 6.088213 4.905740 46 H 6.455761 7.444910 7.324902 6.171387 4.940105 47 H 6.781055 7.939146 8.094394 7.132339 5.818837 48 H 7.837399 8.942191 8.944732 7.837494 6.554499 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634986 5.624289 6.446004 7.207814 7.217127 33 H 3.157153 3.669737 4.074506 4.071775 3.605430 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761570 4.036353 4.988119 5.044745 4.092802 36 H 7.308940 8.320419 9.602256 10.029065 9.213595 37 H 8.333516 9.146162 10.511882 11.152757 10.504697 38 H 10.049777 10.635849 12.019140 12.842942 12.371299 39 H 8.154115 8.199398 9.485669 10.614090 10.587023 40 H 5.908081 6.144744 7.484243 8.489269 8.325870 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736724 3.983704 4.915479 4.970137 4.035683 45 H 3.460783 4.488897 5.708139 6.128152 5.421874 46 H 3.319671 3.649494 4.729395 5.435578 5.219405 47 H 4.008630 4.724913 5.635376 5.959179 5.407616 48 H 2.672429 3.194761 3.928533 4.238825 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478621 0.000000 33 H 3.111011 4.160716 0.000000 34 H 4.435242 5.004062 4.964431 0.000000 35 H 2.826505 7.126599 4.787627 3.488939 0.000000 36 H 7.858772 8.777927 8.578495 5.238601 5.210597 37 H 9.129108 8.372647 9.263827 5.639275 6.806684 38 H 11.024713 9.101960 10.881033 7.023370 8.932363 39 H 9.441585 7.363975 9.483517 5.015653 8.082006 40 H 7.132748 6.461805 7.580594 2.761125 5.632127 41 H 3.363317 5.285637 4.228080 3.181218 4.520388 42 H 3.383823 7.987951 4.836165 6.933093 6.051102 43 H 2.132349 8.003777 4.109335 6.554703 4.561180 44 H 2.796552 5.157873 2.684932 3.642906 2.565385 45 H 4.097464 4.597677 3.787433 2.557336 3.027420 46 H 4.243298 7.408116 6.250058 2.659237 3.059987 47 H 4.430734 8.591761 6.841206 3.889461 2.515438 48 H 3.071873 7.889215 5.747750 3.759640 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316756 0.000000 38 H 4.708821 2.456550 0.000000 39 H 6.282363 4.951177 4.297158 0.000000 40 H 4.743933 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819907 10.106379 7.360441 5.463409 42 H 11.090378 12.235048 13.914231 11.590665 9.507924 43 H 9.719734 11.143879 13.114574 11.545647 9.241588 44 H 6.058454 7.090678 9.037119 8.289108 6.108373 45 H 4.861911 5.513469 7.321463 6.658261 4.598160 46 H 5.801121 6.886455 8.469194 6.398353 4.060860 47 H 5.352416 6.962320 8.867701 7.551779 5.161311 48 H 6.692318 8.111155 9.929700 8.105142 5.719199 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474234 5.969117 4.509658 0.000000 45 H 4.571745 7.185849 6.067301 1.770541 0.000000 46 H 3.490884 6.389657 6.052985 4.763497 4.409062 47 H 4.893816 6.872694 5.986168 4.913113 4.827657 48 H 3.557314 5.134212 4.548549 4.419580 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724438 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751062163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.chk" B after Tr= 0.000008 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 96. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000000337 0.000000019 2 9 0.000000311 0.000000818 0.000000453 3 9 -0.000000030 0.000000583 0.000000064 4 8 -0.000000027 0.000000024 -0.000000023 5 7 0.000000350 0.000000021 0.000000315 6 7 0.000000534 -0.000000410 0.000000477 7 7 0.000000456 -0.000000275 0.000000657 8 7 -0.000000113 -0.000000023 -0.000000168 9 7 -0.000000536 -0.000001624 -0.000000877 10 6 0.000000548 -0.000000476 0.000000369 11 6 0.000000789 0.000000052 0.000000533 12 6 0.000000264 0.000000024 0.000000319 13 6 0.000000039 0.000000268 0.000000108 14 6 -0.000000054 0.000000478 0.000000050 15 6 -0.000000313 0.000000640 -0.000000157 16 6 -0.000000143 0.000000252 -0.000000087 17 6 -0.000000172 0.000000000 -0.000000151 18 6 -0.000000163 -0.000000212 -0.000000160 19 6 -0.000000299 -0.000001492 -0.000000599 20 6 -0.000000237 -0.000000503 -0.000000316 21 6 -0.000000224 -0.000000661 -0.000000387 22 6 -0.000000327 -0.000000956 -0.000000453 23 6 -0.000000374 -0.000001093 -0.000000623 24 6 -0.000000389 -0.000000918 -0.000000654 25 6 -0.000000369 -0.000000615 -0.000000486 26 6 0.000000070 0.000000518 0.000000199 27 6 0.000000050 0.000000431 0.000000079 28 6 0.000000018 0.000000639 0.000000212 29 6 0.000000149 0.000000916 0.000000311 30 6 0.000000239 0.000000953 0.000000444 31 6 0.000000169 0.000000780 0.000000370 32 1 0.000000565 -0.000000718 0.000000431 33 1 0.000000610 0.000000225 0.000000679 34 1 -0.000000090 -0.000000070 -0.000000109 35 1 0.000000026 0.000000645 0.000000158 36 1 -0.000000116 -0.000000069 -0.000000152 37 1 -0.000000108 -0.000000619 -0.000000243 38 1 -0.000000230 -0.000001148 -0.000000443 39 1 -0.000000464 -0.000001001 -0.000000682 40 1 -0.000000362 -0.000000463 -0.000000467 41 1 -0.000000084 0.000000246 -0.000000031 42 1 0.000000164 0.000001054 0.000000387 43 1 0.000000324 0.000001162 0.000000563 44 1 0.000000369 0.000000343 0.000000443 45 1 0.000000286 -0.000000020 0.000000319 46 1 -0.000000388 0.000000436 -0.000000309 47 1 -0.000000396 0.000000728 -0.000000250 48 1 -0.000000284 0.000000790 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001624 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000023 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -5.78D-11 DEPred=-3.80D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00275 0.00302 0.00380 0.00456 0.00658 Eigenvalues --- 0.00847 0.00995 0.01244 0.01529 0.01655 Eigenvalues --- 0.01816 0.01911 0.02041 0.02108 0.02125 Eigenvalues --- 0.02175 0.02188 0.02214 0.02216 0.02231 Eigenvalues --- 0.02238 0.02241 0.02261 0.02265 0.02273 Eigenvalues --- 0.02291 0.02298 0.02320 0.02348 0.02454 Eigenvalues --- 0.02536 0.02580 0.02899 0.03319 0.04423 Eigenvalues --- 0.04788 0.04941 0.05199 0.05435 0.05535 Eigenvalues --- 0.05611 0.05958 0.06719 0.06915 0.07058 Eigenvalues --- 0.07343 0.08412 0.08580 0.09631 0.12669 Eigenvalues --- 0.14995 0.15455 0.15678 0.15902 0.15944 Eigenvalues --- 0.15976 0.15998 0.15999 0.16004 0.16014 Eigenvalues --- 0.16029 0.16050 0.16249 0.17220 0.17642 Eigenvalues --- 0.18996 0.19375 0.20905 0.21533 0.22030 Eigenvalues --- 0.22385 0.22589 0.23054 0.23315 0.23537 Eigenvalues --- 0.23819 0.24128 0.24568 0.24806 0.24962 Eigenvalues --- 0.24998 0.25200 0.25733 0.25954 0.26813 Eigenvalues --- 0.27631 0.29145 0.29611 0.30389 0.30797 Eigenvalues --- 0.32941 0.33705 0.34157 0.34555 0.34686 Eigenvalues --- 0.34726 0.34944 0.35030 0.35238 0.35497 Eigenvalues --- 0.35538 0.35566 0.35597 0.35610 0.35666 Eigenvalues --- 0.35818 0.36070 0.36081 0.36375 0.36478 Eigenvalues --- 0.38773 0.40395 0.40491 0.42294 0.42743 Eigenvalues --- 0.43349 0.43669 0.45703 0.46082 0.46160 Eigenvalues --- 0.46844 0.47249 0.47483 0.47665 0.47844 Eigenvalues --- 0.48439 0.48947 0.50007 0.51140 0.52225 Eigenvalues --- 0.52447 0.53026 0.54050 0.55535 0.59904 Eigenvalues --- 0.63681 0.67251 1.30643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.59602215D-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= 2.74979429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 -0.00000 0.00000 -0.00000 -0.00000 3.24783 R3 2.56508 -0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 0.00000 0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R8 2.53982 0.00000 0.00000 0.00000 0.00000 2.53982 R9 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R10 2.48964 -0.00000 0.00000 0.00000 0.00000 2.48964 R11 2.56703 -0.00000 0.00000 -0.00000 -0.00000 2.56703 R12 2.49234 -0.00000 0.00000 -0.00000 -0.00000 2.49234 R13 2.45732 0.00000 0.00000 0.00000 0.00000 2.45732 R14 2.61087 0.00000 0.00000 0.00000 0.00000 2.61087 R15 2.18692 -0.00000 0.00000 -0.00000 -0.00000 2.18692 R16 2.04275 -0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 -0.00000 0.00000 -0.00000 -0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R20 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R21 2.95424 -0.00000 0.00000 -0.00000 -0.00000 2.95424 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90098 -0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R26 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R29 2.57681 0.00000 0.00000 0.00000 0.00000 2.57681 R30 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R31 2.78478 -0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 0.00000 0.00000 0.00000 0.00000 2.71020 R33 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R37 2.64206 0.00000 0.00000 0.00000 0.00000 2.64206 R38 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R39 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R40 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 0.00000 0.00000 0.00000 0.00000 2.63143 R44 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R51 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 A1 1.56223 0.00000 0.00000 0.00000 0.00000 1.56223 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 -0.00000 0.00000 -0.00000 -0.00000 1.79111 A7 1.78787 0.00000 0.00000 0.00000 0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 0.00000 0.00000 0.00000 0.00000 2.00683 A10 2.12449 -0.00000 0.00000 -0.00000 -0.00000 2.12449 A11 2.15184 -0.00000 0.00000 0.00000 0.00000 2.15184 A12 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A13 2.14570 -0.00000 0.00000 -0.00000 -0.00000 2.14570 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A21 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A22 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 0.00000 0.00000 1.86918 A24 1.91232 -0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 0.00000 0.00000 0.00000 0.00000 1.93294 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 0.00000 -0.00000 -0.00000 1.90821 A31 1.90179 0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 -0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 -0.00000 0.00000 -0.00000 -0.00000 1.98318 A40 2.14093 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 0.00000 0.00000 0.00000 0.00000 1.92825 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 -0.00000 0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 0.00000 0.00000 0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07757 -0.00000 0.00000 -0.00000 -0.00000 2.07757 A54 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A56 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A57 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A59 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A60 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A61 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A64 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A67 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A72 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13520 D12 -3.11484 -0.00000 0.00000 -0.00000 -0.00000 -3.11484 D13 0.03518 0.00000 0.00000 -0.00000 -0.00000 0.03518 D14 -1.56590 -0.00000 0.00000 -0.00000 -0.00000 -1.56590 D15 2.57480 -0.00000 0.00000 -0.00000 -0.00000 2.57479 D16 0.53459 0.00000 0.00000 -0.00000 -0.00000 0.53459 D17 1.54401 -0.00000 0.00000 -0.00000 -0.00000 1.54401 D18 -0.59847 -0.00000 0.00000 -0.00000 -0.00000 -0.59847 D19 -2.63867 0.00000 0.00000 -0.00000 -0.00000 -2.63867 D20 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D23 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D24 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D25 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13458 D26 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D27 -3.12025 0.00000 0.00000 0.00000 0.00000 -3.12025 D28 0.01279 -0.00000 0.00000 -0.00000 -0.00000 0.01279 D29 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D30 0.91993 0.00000 0.00000 -0.00000 -0.00000 0.91993 D31 3.03583 0.00000 0.00000 -0.00000 -0.00000 3.03583 D32 -1.12894 -0.00000 0.00000 -0.00000 -0.00000 -1.12894 D33 3.04688 -0.00000 0.00000 -0.00000 -0.00000 3.04688 D34 -1.12040 -0.00000 0.00000 -0.00000 -0.00000 -1.12040 D35 0.99802 -0.00000 0.00000 -0.00000 -0.00000 0.99802 D36 -1.14583 -0.00000 0.00000 -0.00000 -0.00000 -1.14583 D37 0.97007 -0.00000 0.00000 -0.00000 -0.00000 0.97007 D38 3.08849 -0.00000 0.00000 -0.00000 -0.00000 3.08849 D39 -1.05190 -0.00000 0.00000 -0.00000 -0.00000 -1.05190 D40 1.07795 -0.00000 0.00000 -0.00000 -0.00000 1.07795 D41 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D42 3.12062 -0.00000 0.00000 -0.00000 -0.00000 3.12062 D43 -1.03271 -0.00000 0.00000 -0.00000 -0.00000 -1.03271 D44 1.03260 -0.00000 0.00000 -0.00000 -0.00000 1.03260 D45 1.01067 0.00000 0.00000 -0.00000 -0.00000 1.01067 D46 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D47 -1.07735 0.00000 0.00000 -0.00000 -0.00000 -1.07735 D48 -0.01145 0.00000 0.00000 0.00000 0.00000 -0.01145 D49 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D50 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 D51 -1.05884 0.00000 0.00000 0.00000 0.00000 -1.05884 D52 -2.10762 -0.00000 0.00000 -0.00000 -0.00000 -2.10762 D53 1.05027 -0.00000 0.00000 -0.00000 -0.00000 1.05027 D54 1.00238 -0.00000 0.00000 -0.00000 -0.00000 1.00238 D55 3.09682 -0.00000 0.00000 -0.00000 -0.00000 3.09682 D56 -1.09521 0.00000 0.00000 -0.00000 -0.00000 -1.09521 D57 -1.14168 0.00000 0.00000 -0.00000 -0.00000 -1.14168 D58 0.95277 -0.00000 0.00000 -0.00000 -0.00000 0.95277 D59 3.04392 0.00000 0.00000 -0.00000 -0.00000 3.04392 D60 3.07894 -0.00000 0.00000 -0.00000 -0.00000 3.07894 D61 -1.10980 -0.00000 0.00000 -0.00000 -0.00000 -1.10980 D62 0.98135 0.00000 0.00000 -0.00000 -0.00000 0.98135 D63 2.38498 0.00000 0.00000 0.00000 0.00000 2.38498 D64 -0.78760 0.00000 0.00000 0.00000 0.00000 -0.78760 D65 -1.74570 0.00000 0.00000 0.00000 0.00000 -1.74570 D66 1.36491 -0.00000 0.00000 0.00000 0.00000 1.36491 D67 0.32424 0.00000 0.00000 0.00000 0.00000 0.32424 D68 -2.84834 -0.00000 0.00000 0.00000 0.00000 -2.84834 D69 -0.01243 0.00000 0.00000 0.00000 0.00000 -0.01243 D70 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D71 3.10653 0.00000 0.00000 0.00000 0.00000 3.10653 D72 -0.02163 0.00000 0.00000 0.00000 0.00000 -0.02163 D73 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 D74 -0.29822 0.00000 0.00000 0.00000 0.00000 -0.29822 D75 -0.31025 0.00000 0.00000 0.00000 0.00000 -0.31025 D76 2.82927 0.00000 0.00000 0.00000 0.00000 2.82927 D77 3.12889 -0.00000 0.00000 -0.00000 -0.00000 3.12889 D78 -0.03060 -0.00000 0.00000 -0.00000 -0.00000 -0.03060 D79 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D80 3.11305 0.00000 0.00000 0.00000 0.00000 3.11305 D81 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D82 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D83 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D85 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D86 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D87 -3.11735 -0.00000 0.00000 -0.00000 -0.00000 -3.11735 D88 0.01518 -0.00000 0.00000 0.00000 0.00000 0.01518 D89 3.13909 -0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D92 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13175 D93 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D94 0.00256 -0.00000 0.00000 -0.00000 -0.00000 0.00256 D95 -0.00392 -0.00000 0.00000 -0.00000 -0.00000 -0.00392 D96 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13435 -0.00000 0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D100 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D102 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D103 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D116 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D117 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D121 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D122 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D123 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.800018D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7351 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7187 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3574 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3456 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4065 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9768 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3524 -DE/DX = 0.0 ! ! R8 R(5,11) 1.344 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4485 -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) 1.3189 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3004 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3816 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1573 -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) 1.5518 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0898 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0893 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5633 -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) 1.0918 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0912 -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) 1.4342 -DE/DX = 0.0 ! ! R33 R(20,21) 1.399 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3982 -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) 1.3981 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0837 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3973 -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) 1.383 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3891 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0831 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3821 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0833 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5089 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.8283 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4191 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9965 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5643 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.623 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4376 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3462 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9829 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7246 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2912 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5374 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9397 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5209 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7377 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7818 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3466 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3644 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7787 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6835 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.774 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2701 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.0961 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5676 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.648 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4513 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5655 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.7495 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8577 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3321 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9647 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2881 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.193 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3797 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7777 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6464 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5856 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.193 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6279 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.666 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.685 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4803 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8847 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6225 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0319 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5334 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4303 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0482 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9746 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9771 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7615 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1945 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0363 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7333 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3046 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9601 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9339 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0299 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0359 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7542 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9489 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2967 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7355 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.378 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8851 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6453 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3468 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0017 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8517 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7654 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3829 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5201 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8598 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6201 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1283 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.259 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6127 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1273 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.627 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2458 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0748 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.654 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2709 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9675 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0437 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0072 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.3951 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3962 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4231 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.1885 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.6204 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.8382 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0732 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.5898 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1165 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6338 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.4671 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.0157 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.7197 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.5249 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.63 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.4655 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.2899 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.1848 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0087 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5869 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0582 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6467 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1025 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5984 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4085 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7774 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7329 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9787 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.7079 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.9401 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.6835 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.5735 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.1943 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.1822 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.6513 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.5809 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.9574 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.2694 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.7622 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.9042 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.7983 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.1701 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.1635 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.9072 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.9388 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.7276 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6558 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7219 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3989 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6672 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.7579 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.176 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4319 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4348 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.7511 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.4133 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.5897 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4037 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4102 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.5869 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.2272 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.649 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.1261 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -100.0211 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.2038 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.5774 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1977 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7121 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9426 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9909 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2395 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.0316 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.087 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.7762 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.1052 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2719 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7531 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6106 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3644 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.454 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1159 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4298 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9997 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3754 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8561 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6113 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8695 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8566 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0466 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.374 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.436 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9657 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1469 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2245 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9566 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0174 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.585 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8008 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2332 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1176 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8264 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0031 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9409 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.7125 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1073 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8108 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0091 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.981 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0037 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0373 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9474 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9798 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0057 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0048 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9903 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.001 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9673 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9843 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0474 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8141 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0081 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2168 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977016 7.926747 6.671590 2 9 0 -1.995458 10.816310 2.821832 3 9 0 2.361770 9.384825 -0.060057 4 8 0 1.085296 8.420424 4.463546 5 7 0 1.126597 11.194103 5.091339 6 7 0 2.136275 10.915664 5.946882 7 7 0 2.712311 12.610437 4.572607 8 7 0 -0.491015 7.381825 6.489713 9 7 0 3.766937 4.254444 11.993186 10 6 0 3.059211 11.788185 5.596741 11 6 0 1.491622 12.203747 4.282791 12 6 0 -0.102500 10.427927 5.113353 13 6 0 -0.055452 9.191595 4.176692 14 6 0 -1.349968 8.337171 4.372016 15 6 0 -1.364813 7.114934 3.443277 16 6 0 -1.476354 7.878739 5.801885 17 6 0 -2.193038 7.230500 8.033378 18 6 0 -0.873618 7.014389 7.765433 19 6 0 2.984406 4.723180 11.281007 20 6 0 0.121734 6.432064 8.682928 21 6 0 -0.114338 6.373228 10.060591 22 6 0 0.817854 5.811658 10.914940 23 6 0 2.013768 5.303441 10.398953 24 6 0 2.264837 5.364366 9.025764 25 6 0 1.323523 5.925105 8.179374 26 6 0 0.066499 9.650688 2.727068 27 6 0 1.175788 9.299299 1.962184 28 6 0 1.278316 9.739977 0.654530 29 6 0 0.313159 10.529160 0.055919 30 6 0 -0.798741 10.887135 0.807622 31 6 0 -0.898466 10.445645 2.113522 32 1 0 4.014141 11.838636 6.100800 33 1 0 0.844443 12.606700 3.517265 34 1 0 0.922081 7.982230 5.321101 35 1 0 -2.207821 8.970853 4.138295 36 1 0 -2.743232 7.005182 8.934105 37 1 0 -1.027581 6.784278 10.475240 38 1 0 0.628377 5.772048 11.981173 39 1 0 3.192641 4.970623 8.627392 40 1 0 1.512973 5.967322 7.114088 41 1 0 1.952781 8.684006 2.394445 42 1 0 0.432508 10.852804 -0.970791 43 1 0 -1.588966 11.502896 0.395283 44 1 0 -0.928835 11.082233 4.836486 45 1 0 -0.243721 10.104455 6.143920 46 1 0 -0.480506 6.499500 3.616459 47 1 0 -2.253847 6.508291 3.627321 48 1 0 -1.373923 7.424038 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912603 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649899 4.233975 4.798171 0.000000 5 N 5.478362 3.878224 5.597858 2.844139 0.000000 6 N 5.966957 5.181412 6.203034 3.087243 1.352380 7 N 7.662319 5.333592 5.655884 4.496141 2.188510 8 N 2.551514 5.245226 7.419561 2.769259 4.370993 9 N 9.342703 12.664005 13.174823 9.013438 10.137344 10 C 7.245830 5.847593 6.185623 4.064762 2.084073 11 C 6.630824 4.027296 5.250124 3.809372 1.344015 12 C 4.116655 2.997533 5.824505 2.421400 1.448513 13 C 4.044736 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994304 5.875190 2.438405 3.848748 15 C 3.698682 3.805797 5.595818 2.957750 5.055972 16 C 1.735132 4.216575 7.166718 2.940514 4.274560 17 C 1.718676 6.329082 9.533682 4.990700 5.948590 18 C 2.540310 6.336586 8.793463 4.088610 5.349920 19 C 8.188292 11.553481 12.277554 7.984610 9.145287 20 C 3.985199 7.619486 9.496123 4.762899 6.048659 21 C 4.700391 8.699380 10.845660 6.079230 7.033791 22 C 6.072945 9.922685 11.644817 6.964027 7.936017 23 C 6.758913 10.192075 11.232529 6.768065 7.978579 24 C 6.291658 9.293147 9.936077 5.616461 7.124684 25 C 4.977411 7.977642 8.996435 4.482269 6.110407 26 C 5.272022 2.370511 3.620362 2.359418 3.015911 27 C 6.427144 3.618994 2.345918 2.652814 3.658457 28 C 7.589511 4.071031 1.345600 4.035726 4.671486 29 C 7.833576 3.614200 2.349418 4.946731 5.143859 30 C 6.920615 2.343969 3.605362 4.795836 4.706527 31 C 5.607246 1.357382 4.059424 3.682316 3.678107 32 H 8.031498 6.921854 6.834301 4.789876 3.126075 33 H 6.815811 3.428435 5.047771 4.298647 2.133718 34 H 4.126725 4.773929 5.744287 0.976756 3.226568 35 H 2.845945 2.276815 6.219220 3.354606 4.119403 36 H 2.454162 7.241806 10.612196 6.053630 6.876735 37 H 4.424171 8.704523 11.368510 6.578882 7.285151 38 H 6.770027 10.780660 12.690470 7.983569 8.781612 39 H 7.115371 9.736168 9.779944 5.803416 7.450094 40 H 4.918858 7.365137 7.991755 3.636755 5.617832 41 H 6.570412 4.507546 2.585150 2.259023 3.775765 42 H 8.865250 4.503370 2.589682 5.989543 6.111274 43 H 7.355784 2.554364 4.505760 5.762298 5.433468 44 H 4.185659 2.295045 6.138844 3.358725 2.074191 45 H 3.534367 3.822511 6.767258 2.725051 2.042800 46 H 4.195644 4.643422 5.469955 2.619015 5.176615 47 H 3.435487 4.390285 6.570778 3.937690 5.960502 48 H 4.593111 3.474837 4.882225 3.363344 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424561 0.000000 9 N 9.142686 11.224965 7.628819 0.000000 10 C 1.317460 1.358414 5.728657 9.908211 0.000000 11 C 2.200894 1.318890 5.661475 11.305692 2.087221 12 C 2.438190 3.602626 3.365122 10.020805 3.475684 13 C 3.302977 4.416530 2.969015 10.004184 4.296504 14 C 4.613321 5.899420 2.476919 10.046572 5.731519 15 C 5.742056 6.935335 3.180492 10.373919 6.785917 16 C 4.721761 6.437779 1.300355 8.885934 5.991427 17 C 6.056142 8.061210 2.302755 7.749729 7.368570 18 C 5.252289 7.373519 1.381613 6.857547 6.554350 19 C 8.216999 10.357871 6.488716 1.157267 9.068118 20 C 5.625567 7.859906 2.467326 5.383990 6.844075 21 C 6.528521 8.775573 3.729654 4.825812 7.701891 22 C 7.243667 9.488812 4.874546 3.504942 8.308177 23 C 7.164705 9.371577 5.086824 2.591442 8.136713 24 C 6.349249 8.516830 4.253988 3.506255 7.324936 25 C 5.527229 7.722121 2.875679 4.827685 6.637644 26 C 4.031296 4.377951 4.429002 11.343440 4.664788 27 C 4.406018 4.487632 5.191672 11.523264 4.790808 28 C 5.488837 5.064307 6.537644 12.839370 5.638457 29 C 6.178721 5.521604 7.207366 13.921171 6.310837 30 C 5.918373 5.428846 6.683417 13.782411 6.215413 31 C 4.911744 4.875565 5.357617 12.558054 5.440445 32 H 2.098082 2.150770 6.349083 9.607357 1.080977 33 H 3.229779 2.145388 6.157777 12.253260 3.146329 34 H 3.235878 5.018513 1.929503 8.155140 4.373625 35 H 5.091606 6.135381 3.316866 10.938078 6.148663 36 H 6.930005 8.955697 3.345055 7.701093 8.226996 37 H 6.898142 9.097912 4.065635 5.629531 8.095721 38 H 8.071134 10.295300 5.830999 3.486233 9.102957 39 H 6.606403 8.662491 4.894168 3.488738 7.462024 40 H 5.122204 7.213080 2.531133 5.640913 6.210929 41 H 4.199259 4.553914 4.943585 10.726043 4.595086 42 H 7.124674 6.246281 8.280079 14.923856 7.134913 43 H 6.711372 6.097349 7.438468 14.687992 6.981555 44 H 3.264296 3.957649 4.076502 10.949307 4.120785 45 H 2.522155 4.181758 2.755620 9.193580 3.747494 46 H 5.637457 6.960736 3.005694 9.656635 6.664931 47 H 6.639163 7.924170 3.473317 10.550705 7.744965 48 H 6.092307 6.951999 4.187296 11.338688 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387884 1.551793 0.000000 14 C 4.799272 2.544999 1.563318 0.000000 15 C 5.895763 3.918993 2.562195 1.535135 0.000000 16 C 5.460973 2.976560 2.526619 1.506870 2.481707 17 C 7.237183 4.808371 4.825888 3.916766 4.665655 18 C 6.682260 4.390944 4.276527 3.673137 4.351139 19 C 10.351924 8.950591 8.926296 8.920868 9.277187 20 C 7.385806 5.362748 5.287019 4.937540 5.489087 21 C 8.364032 6.396552 6.524333 6.143593 6.775150 22 C 9.235701 7.470971 7.588849 7.340812 7.892294 23 C 9.235492 7.660060 7.623382 7.539377 7.942150 24 C 8.358875 6.822822 6.598858 6.600133 6.884984 25 C 7.391411 5.631112 5.347241 5.240380 5.574356 26 C 3.312003 2.515357 1.525467 2.537235 2.998609 27 C 3.731057 3.582971 2.536059 3.621108 3.663296 28 C 4.390893 4.718160 3.805955 4.763974 4.653396 29 C 4.696751 5.075496 4.348072 5.118545 5.093793 30 C 4.365322 4.385766 3.844213 4.417134 4.636444 31 C 3.675483 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222127 6.634955 7.636029 33 H 1.080389 2.862036 3.592714 4.875953 5.919947 34 H 4.384481 2.659767 1.930753 2.487761 3.083554 35 H 4.915116 2.739741 2.163999 1.091829 2.153636 36 H 8.160503 5.769471 5.885367 4.952579 5.662268 37 H 8.606013 6.548418 6.812629 6.305930 7.047806 38 H 10.068616 8.329366 8.548149 8.270004 8.869713 39 H 8.607387 7.279326 6.940853 7.076522 7.227967 40 H 6.849066 5.148756 4.635105 4.618612 4.803491 41 H 4.020833 3.828563 2.732591 3.865131 3.816866 42 H 5.526924 6.122382 5.430866 6.168567 6.056899 43 H 5.009384 5.062146 4.689651 5.088550 5.347403 44 H 2.724516 1.089771 2.184636 2.815750 4.227359 45 H 3.298825 1.089333 2.176865 2.736187 4.181812 46 H 6.072210 4.220915 2.782429 2.168840 1.091215 47 H 6.848095 4.711702 3.512103 2.171720 1.091911 48 H 5.883369 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717862 3.027458 2.501069 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933553 3.763099 2.452553 2.418762 25 C 4.160342 3.753874 2.487029 3.717968 1.398167 26 C 3.869715 6.254578 5.763594 10.293901 6.770145 27 C 4.878027 7.244881 6.564950 10.538141 7.382443 28 C 6.127616 8.532009 7.913570 11.874385 8.759860 29 C 6.575957 8.988995 8.555621 12.916949 9.552389 30 C 5.869606 8.217457 7.963348 12.727857 9.094800 31 C 4.530671 6.859867 6.611976 11.483296 7.765741 32 H 6.776110 7.968617 7.066439 8.861412 7.144876 33 H 5.741010 7.650169 7.229980 11.269650 8.082853 34 H 2.448337 4.198275 3.183710 7.098948 3.787539 35 H 2.120209 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820736 2.742280 2.723915 4.581858 2.158092 38 H 6.859420 5.066809 4.644552 2.672308 3.401577 39 H 6.183861 5.870727 4.631891 2.673249 3.401376 40 H 3.783050 4.021845 2.686339 4.590883 2.147741 41 H 4.900823 7.148291 6.294733 9.783832 6.925965 42 H 7.639238 10.054334 9.631251 13.935244 10.622326 43 H 6.509880 8.772614 8.658956 13.615405 9.865337 44 H 3.390301 5.162768 5.012897 9.863207 6.125592 45 H 2.567135 3.953417 3.546066 8.109783 4.479573 46 H 2.769494 4.793360 4.199241 8.596872 5.102582 47 H 2.685396 4.465268 4.391485 9.444831 5.586444 48 H 3.436861 5.699096 5.407457 10.257642 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034613 9.074356 9.030407 7.929617 6.722181 27 C 8.706922 9.614759 9.372735 8.158669 7.075341 28 C 10.087044 10.996351 10.732080 9.497198 8.436739 29 C 10.841955 11.850227 11.712326 10.532914 9.391947 30 C 10.318004 11.425049 11.449082 10.364572 9.136108 31 C 8.964114 10.093788 10.177020 9.143576 7.884610 32 H 7.911698 8.349651 8.073685 7.316533 6.821272 33 H 9.087934 10.044844 10.102601 9.209369 8.161402 34 H 5.111342 6.001107 5.843995 4.730828 3.544381 35 H 6.797346 8.065863 8.394496 7.543128 6.170679 36 H 2.929065 4.246121 5.260300 5.270810 4.274890 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269369 9.062962 8.689309 7.422384 6.439945 42 H 11.918768 12.916356 12.750173 11.550389 10.430802 43 H 11.041113 12.200252 12.307979 11.270251 10.009316 44 H 7.080212 8.232708 8.543675 7.774548 6.545531 45 H 5.411017 6.505204 6.800831 6.088213 4.905740 46 H 6.455761 7.444910 7.324902 6.171387 4.940105 47 H 6.781055 7.939146 8.094394 7.132339 5.818837 48 H 7.837399 8.942191 8.944732 7.837494 6.554499 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634986 5.624289 6.446004 7.207814 7.217127 33 H 3.157153 3.669737 4.074506 4.071775 3.605430 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761570 4.036353 4.988119 5.044745 4.092802 36 H 7.308940 8.320419 9.602256 10.029065 9.213595 37 H 8.333516 9.146162 10.511882 11.152757 10.504697 38 H 10.049777 10.635849 12.019140 12.842942 12.371299 39 H 8.154115 8.199398 9.485669 10.614090 10.587023 40 H 5.908081 6.144744 7.484243 8.489269 8.325870 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736724 3.983704 4.915479 4.970137 4.035683 45 H 3.460783 4.488897 5.708139 6.128152 5.421874 46 H 3.319671 3.649494 4.729395 5.435578 5.219405 47 H 4.008630 4.724913 5.635376 5.959179 5.407616 48 H 2.672429 3.194761 3.928533 4.238825 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478621 0.000000 33 H 3.111011 4.160716 0.000000 34 H 4.435242 5.004062 4.964431 0.000000 35 H 2.826505 7.126599 4.787627 3.488939 0.000000 36 H 7.858772 8.777927 8.578495 5.238601 5.210597 37 H 9.129108 8.372647 9.263827 5.639275 6.806684 38 H 11.024713 9.101960 10.881033 7.023370 8.932363 39 H 9.441585 7.363975 9.483517 5.015653 8.082006 40 H 7.132748 6.461805 7.580594 2.761125 5.632127 41 H 3.363317 5.285637 4.228080 3.181218 4.520388 42 H 3.383823 7.987951 4.836165 6.933093 6.051102 43 H 2.132349 8.003777 4.109335 6.554703 4.561180 44 H 2.796552 5.157873 2.684932 3.642906 2.565385 45 H 4.097464 4.597677 3.787433 2.557336 3.027420 46 H 4.243298 7.408116 6.250058 2.659237 3.059987 47 H 4.430734 8.591761 6.841206 3.889461 2.515438 48 H 3.071873 7.889215 5.747750 3.759640 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316756 0.000000 38 H 4.708821 2.456550 0.000000 39 H 6.282363 4.951177 4.297158 0.000000 40 H 4.743933 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819907 10.106379 7.360441 5.463409 42 H 11.090378 12.235048 13.914231 11.590665 9.507924 43 H 9.719734 11.143879 13.114574 11.545647 9.241588 44 H 6.058454 7.090678 9.037119 8.289108 6.108373 45 H 4.861911 5.513469 7.321463 6.658261 4.598160 46 H 5.801121 6.886455 8.469194 6.398353 4.060860 47 H 5.352416 6.962320 8.867701 7.551779 5.161311 48 H 6.692318 8.111155 9.929700 8.105142 5.719199 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474234 5.969117 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0.58279 0.59359 Alpha virt. eigenvalues -- 0.59413 0.59889 0.60340 0.61268 0.61544 Alpha virt. eigenvalues -- 0.61975 0.62301 0.62668 0.63434 0.63653 Alpha virt. eigenvalues -- 0.63872 0.64130 0.64383 0.65013 0.65210 Alpha virt. eigenvalues -- 0.65432 0.65700 0.66170 0.67354 0.67730 Alpha virt. eigenvalues -- 0.68658 0.69069 0.70105 0.70515 0.71072 Alpha virt. eigenvalues -- 0.71184 0.71835 0.72220 0.73330 0.73847 Alpha virt. eigenvalues -- 0.75387 0.75687 0.75764 0.76783 0.77738 Alpha virt. eigenvalues -- 0.78033 0.78967 0.79411 0.80638 0.82021 Alpha virt. eigenvalues -- 0.82287 0.82770 0.83543 0.83902 0.84141 Alpha virt. eigenvalues -- 0.84689 0.85008 0.85069 0.85606 0.86770 Alpha virt. eigenvalues -- 0.87169 0.87401 0.87572 0.88071 0.89051 Alpha virt. eigenvalues -- 0.89216 0.89324 0.90197 0.90670 0.91439 Alpha virt. eigenvalues -- 0.91908 0.92337 0.92875 0.93402 0.94082 Alpha virt. eigenvalues -- 0.94437 0.94584 0.95596 0.96071 0.97093 Alpha virt. eigenvalues -- 0.97943 0.97999 0.99242 0.99918 0.99997 Alpha virt. eigenvalues -- 1.01079 1.02021 1.02187 1.03543 1.04171 Alpha virt. eigenvalues -- 1.05887 1.06384 1.07382 1.07669 1.07966 Alpha virt. eigenvalues -- 1.08812 1.10565 1.12364 1.14693 1.15943 Alpha virt. eigenvalues -- 1.16170 1.16489 1.17098 1.17786 1.18722 Alpha virt. eigenvalues -- 1.19716 1.20937 1.22442 1.23073 1.23825 Alpha virt. eigenvalues -- 1.25178 1.26035 1.26650 1.26900 1.28337 Alpha virt. eigenvalues -- 1.28893 1.29523 1.30785 1.32879 1.33715 Alpha virt. eigenvalues -- 1.34223 1.34536 1.35476 1.36979 1.38071 Alpha virt. eigenvalues -- 1.39616 1.40197 1.40793 1.41661 1.42232 Alpha virt. eigenvalues -- 1.43055 1.43514 1.44172 1.44675 1.44906 Alpha virt. eigenvalues -- 1.45040 1.46040 1.46800 1.47070 1.48700 Alpha virt. eigenvalues -- 1.49413 1.49766 1.50311 1.51879 1.53210 Alpha virt. eigenvalues -- 1.53590 1.54799 1.55781 1.57018 1.57439 Alpha virt. eigenvalues -- 1.57761 1.58749 1.59103 1.60236 1.60817 Alpha virt. eigenvalues -- 1.61742 1.63675 1.65802 1.66563 1.69207 Alpha virt. eigenvalues -- 1.70283 1.72911 1.73117 1.74568 1.76092 Alpha virt. eigenvalues -- 1.76907 1.79852 1.81927 1.82109 1.82708 Alpha virt. eigenvalues -- 1.83439 1.84250 1.84686 1.85937 1.86678 Alpha virt. eigenvalues -- 1.87182 1.87581 1.88739 1.88890 1.89953 Alpha virt. eigenvalues -- 1.90143 1.91059 1.91949 1.92983 1.93687 Alpha virt. eigenvalues -- 1.93876 1.94762 1.95431 1.96668 1.97542 Alpha virt. eigenvalues -- 1.98603 1.99061 1.99986 2.00524 2.00602 Alpha virt. eigenvalues -- 2.01014 2.01175 2.01749 2.02287 2.03346 Alpha virt. eigenvalues -- 2.03672 2.03941 2.04289 2.04893 2.05540 Alpha virt. eigenvalues -- 2.07281 2.07860 2.09057 2.09944 2.12053 Alpha virt. eigenvalues -- 2.12330 2.13407 2.13849 2.14169 2.15101 Alpha virt. eigenvalues -- 2.16377 2.16796 2.17516 2.18255 2.18441 Alpha virt. eigenvalues -- 2.18770 2.20692 2.21458 2.22189 2.23344 Alpha virt. eigenvalues -- 2.23797 2.25396 2.28128 2.29198 2.29803 Alpha virt. eigenvalues -- 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eigenvalues -- 2.96979 2.98325 2.98919 3.00612 3.01467 Alpha virt. eigenvalues -- 3.03397 3.04274 3.09163 3.10956 3.12856 Alpha virt. eigenvalues -- 3.13089 3.13813 3.15000 3.15627 3.19947 Alpha virt. eigenvalues -- 3.21210 3.24776 3.25274 3.26678 3.28735 Alpha virt. eigenvalues -- 3.30137 3.32101 3.33401 3.36444 3.40309 Alpha virt. eigenvalues -- 3.43199 3.43991 3.45676 3.47006 3.53013 Alpha virt. eigenvalues -- 3.54090 3.55076 3.55733 3.56606 3.58589 Alpha virt. eigenvalues -- 3.59405 3.64317 3.65670 3.83333 3.86902 Alpha virt. eigenvalues -- 3.91229 4.01522 4.09415 4.11440 4.12016 Alpha virt. eigenvalues -- 4.15606 4.16768 4.18722 4.20780 4.20966 Alpha virt. eigenvalues -- 4.24378 4.28280 4.30626 4.32254 4.36530 Alpha virt. eigenvalues -- 4.39506 4.44216 4.46011 4.48558 4.49838 Alpha virt. eigenvalues -- 4.51155 4.53194 4.58507 4.69619 4.70437 Alpha virt. eigenvalues -- 4.74084 4.81600 4.92256 4.97472 5.35550 Alpha virt. eigenvalues -- 5.81922 Condensed to atoms (all electrons): 1 2 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0.000051 -0.000048 -0.000034 35 H 0.000002 0.000958 0.000124 0.004918 -0.003216 -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 0.000070 0.000003 0.000002 42 H -0.005433 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.553981 0.000002 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000002 0.553596 -0.021349 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.021349 0.545988 -0.000010 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000010 0.567751 -0.027565 -0.025937 47 H -0.000000 -0.000001 -0.000003 -0.027565 0.578575 -0.026801 48 H -0.000000 -0.000006 -0.000003 -0.025937 -0.026801 0.569992 Mulliken charges: 1 1 S 0.284258 2 F -0.298496 3 F -0.300340 4 O -0.596439 5 N -0.258811 6 N -0.287907 7 N -0.496219 8 N -0.513015 9 N -0.492288 10 C 0.198330 11 C 0.272047 12 C -0.070639 13 C 0.267757 14 C -0.125929 15 C -0.308808 16 C 0.089558 17 C -0.344484 18 C 0.257539 19 C 0.232781 20 C 0.096740 21 C -0.133528 22 C -0.092381 23 C 0.080702 24 C -0.088671 25 C -0.124105 26 C -0.011463 27 C -0.160965 28 C 0.345156 29 C -0.146472 30 C -0.138651 31 C 0.303556 32 H 0.130543 33 H 0.155575 34 H 0.339968 35 H 0.134289 36 H 0.173650 37 H 0.124369 38 H 0.138345 39 H 0.138393 40 H 0.132890 41 H 0.143358 42 H 0.134733 43 H 0.136745 44 H 0.150615 45 H 0.152506 46 H 0.128460 47 H 0.121296 48 H 0.125452 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.284258 2 F -0.298496 3 F -0.300340 4 O -0.256471 5 N -0.258811 6 N -0.287907 7 N -0.496219 8 N -0.513015 9 N -0.492288 10 C 0.328873 11 C 0.427622 12 C 0.232482 13 C 0.267757 14 C 0.008360 15 C 0.066399 16 C 0.089558 17 C -0.170834 18 C 0.257539 19 C 0.232781 20 C 0.096740 21 C -0.009159 22 C 0.045963 23 C 0.080702 24 C 0.049722 25 C 0.008785 26 C -0.011463 27 C -0.017607 28 C 0.345156 29 C -0.011739 30 C -0.001905 31 C 0.303556 Electronic spatial extent (au): = 99902.3080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8299 Y= 0.5311 Z= -2.8707 Tot= 11.2165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.6464 YY= -195.0438 ZZ= -227.1126 XY= -88.6188 XZ= -81.9287 YZ= -6.9174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6212 YY= 12.2238 ZZ= -19.8450 XY= -88.6188 XZ= -81.9287 YZ= -6.9174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -287.2053 YYY= -5055.1850 ZZZ= -3819.4241 XYY= -923.7029 XXY= -1667.5046 XXZ= -1199.6426 XZZ= -920.1228 YZZ= -1541.8559 YYZ= -1197.9371 XYZ= -511.3217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4067.7340 YYYY= -92593.2521 ZZZZ= -57759.4483 XXXY= -2120.5303 XXXZ= -2717.7738 YYYX= -10897.9177 YYYZ= -26953.2623 ZZZX= -11559.3886 ZZZY= -23639.7943 XXYY= -16023.3779 XXZZ= -10728.5828 YYZZ= -21524.3593 XXYZ= -8393.3712 YYXZ= -4575.9159 ZZXY= -4968.4666 N-N= 3.121475106216D+03 E-N=-1.044336236136D+04 KE= 1.781597796922D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RCAM-B3LYP\6-31G(d,p)\C22H17F2 N5O1S1\JACOL\15-Jan-2024\0\\# cam-b3lyp/6-31g(d,p) nosymm opt=vtight f req int=ultrafine scrf(cpcm, solvent=tetrahydrofuran)\\gaussian input\ \0,1\S,-2.9770164757,7.9267472726,6.6715901847\F,-1.9954583747,10.8163 100983,2.8218318442\F,2.3617702229,9.3848251903,-0.0600569336\O,1.0852 959069,8.420423627,4.4635461971\N,1.1265974746,11.1941025395,5.0913391 91\N,2.1362753639,10.9156644744,5.9468822437\N,2.712311277,12.61043686 85,4.5726066341\N,-0.491014923,7.3818249819,6.489713318\N,3.7669368296 ,4.2544439259,11.9931859368\C,3.0592111473,11.7881853674,5.5967412576\ C,1.4916224137,12.2037474873,4.2827907909\C,-0.1024996327,10.427926991 3,5.1133530408\C,-0.0554523533,9.1915953697,4.1766922712\C,-1.34996830 32,8.3371709983,4.3720160639\C,-1.3648127165,7.1149341539,3.443277094\ C,-1.4763535617,7.8787390823,5.8018847203\C,-2.1930382918,7.2304999494 ,8.0333777575\C,-0.87361811,7.0143888082,7.7654325767\C,2.9844062909,4 .7231798329,11.2810065807\C,0.1217335338,6.4320636673,8.6829278262\C,- 0.114337735,6.3732280406,10.060590516\C,0.8178541308,5.8116579124,10.9 149401292\C,2.0137678911,5.3034412054,10.3989533737\C,2.2648372661,5.3 643656281,9.0257638511\C,1.3235226261,5.9251053356,8.1793736292\C,0.06 64987107,9.6506878579,2.7270676188\C,1.1757877012,9.2992990149,1.96218 43511\C,1.2783163102,9.7399769117,0.6545295673\C,0.3131585089,10.52916 02312,0.0559188482\C,-0.7987409881,10.8871351621,0.8076215902\C,-0.898 4664568,10.4456450847,2.1135218062\H,4.0141412572,11.8386363042,6.1007 996944\H,0.8444431631,12.6066999017,3.5172651261\H,0.9220812777,7.9822 297413,5.3211009336\H,-2.2078211798,8.9708533186,4.1382952612\H,-2.743 2323922,7.0051816314,8.9341048298\H,-1.0275805388,6.7842783944,10.4752 401557\H,0.6283774114,5.7720483194,11.9811729126\H,3.192640636,4.97062 34693,8.627392474\H,1.5129734177,5.9673219144,7.1140884552\H,1.9527810 464,8.6840063228,2.3944452396\H,0.4325079728,10.852804254,-0.970790946 5\H,-1.588965901,11.5028960843,0.3952834313\H,-0.9288351128,11.0822329 549,4.8364861129\H,-0.2437210488,10.1044548192,6.1439200588\H,-0.48050 57495,6.4994998257,3.6164591589\H,-2.2538469905,6.5082910701,3.6273207 098\H,-1.3739229522,7.4240376033,2.3967755158\\Version=ES64L-G16RevA.0 3\HF=-1794.7755391\RMSD=7.182e-09\RMSF=4.906e-07\Dipole=-4.2608077,0.2 089476,-1.129402\Quadrupole=5.6661681,9.08812,-14.7542882,-65.8859103, -60.9120051,-5.1429139\PG=C01 [X(C22H17F2N5O1S1)]\\@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 1 days 18 hours 38 minutes 30.9 seconds. Elapsed time: 0 days 10 hours 40 minutes 18.2 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 15 01:02:51 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-66937.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9770164757,7.9267472726,6.6715901847 F,0,-1.9954583747,10.8163100983,2.8218318442 F,0,2.3617702229,9.3848251903,-0.0600569336 O,0,1.0852959069,8.420423627,4.4635461971 N,0,1.1265974746,11.1941025395,5.091339191 N,0,2.1362753639,10.9156644744,5.9468822437 N,0,2.712311277,12.6104368685,4.5726066341 N,0,-0.491014923,7.3818249819,6.489713318 N,0,3.7669368296,4.2544439259,11.9931859368 C,0,3.0592111473,11.7881853674,5.5967412576 C,0,1.4916224137,12.2037474873,4.2827907909 C,0,-0.1024996327,10.4279269913,5.1133530408 C,0,-0.0554523533,9.1915953697,4.1766922712 C,0,-1.3499683032,8.3371709983,4.3720160639 C,0,-1.3648127165,7.1149341539,3.443277094 C,0,-1.4763535617,7.8787390823,5.8018847203 C,0,-2.1930382918,7.2304999494,8.0333777575 C,0,-0.87361811,7.0143888082,7.7654325767 C,0,2.9844062909,4.7231798329,11.2810065807 C,0,0.1217335338,6.4320636673,8.6829278262 C,0,-0.114337735,6.3732280406,10.060590516 C,0,0.8178541308,5.8116579124,10.9149401292 C,0,2.0137678911,5.3034412054,10.3989533737 C,0,2.2648372661,5.3643656281,9.0257638511 C,0,1.3235226261,5.9251053356,8.1793736292 C,0,0.0664987107,9.6506878579,2.7270676188 C,0,1.1757877012,9.2992990149,1.9621843511 C,0,1.2783163102,9.7399769117,0.6545295673 C,0,0.3131585089,10.5291602312,0.0559188482 C,0,-0.7987409881,10.8871351621,0.8076215902 C,0,-0.8984664568,10.4456450847,2.1135218062 H,0,4.0141412572,11.8386363042,6.1007996944 H,0,0.8444431631,12.6066999017,3.5172651261 H,0,0.9220812777,7.9822297413,5.3211009336 H,0,-2.2078211798,8.9708533186,4.1382952612 H,0,-2.7432323922,7.0051816314,8.9341048298 H,0,-1.0275805388,6.7842783944,10.4752401557 H,0,0.6283774114,5.7720483194,11.9811729126 H,0,3.192640636,4.9706234693,8.627392474 H,0,1.5129734177,5.9673219144,7.1140884552 H,0,1.9527810464,8.6840063228,2.3944452396 H,0,0.4325079728,10.852804254,-0.9707909465 H,0,-1.588965901,11.5028960843,0.3952834313 H,0,-0.9288351128,11.0822329549,4.8364861129 H,0,-0.2437210488,10.1044548192,6.1439200588 H,0,-0.4805057495,6.4994998257,3.6164591589 H,0,-2.2538469905,6.5082910701,3.6273207098 H,0,-1.3739229522,7.4240376033,2.3967755158 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7351 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7187 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3574 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3456 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4065 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9768 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3524 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.344 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4485 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) 1.3189 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3004 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3816 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1573 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) 1.5518 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0898 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0893 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5633 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) 1.0918 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0912 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) 1.4342 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.399 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.3982 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) 1.3981 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0837 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.3973 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) 1.383 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) 1.3821 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.5089 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.8283 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4191 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.9965 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.5643 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.623 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.4376 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.3462 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.9829 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.7246 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.2912 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.5374 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9397 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.5209 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.7377 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.7818 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.3466 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.3644 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.7787 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6835 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.774 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.2701 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.0961 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.5676 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.648 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.4513 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.5655 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.7495 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.8577 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.3321 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.9647 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2881 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.193 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.3797 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7777 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6464 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.5856 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.193 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.6279 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.666 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.685 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.4803 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.8847 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.6225 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.0319 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.5334 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4303 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.0482 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 119.9746 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.9771 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.7615 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1945 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 119.0363 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.7333 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.3046 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9601 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 119.9339 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.0299 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 120.0359 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.7542 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9489 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2967 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.7355 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.378 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8851 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.6453 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.3468 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 117.0017 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.8517 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7654 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3829 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.5201 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8598 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.6201 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.1283 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.259 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.6127 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1273 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.627 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2458 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.0748 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.654 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2709 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9675 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0437 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0072 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.3951 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3962 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.4231 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 72.1885 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -48.6204 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -168.8382 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0732 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 178.5898 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.1165 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.6338 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.4671 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 2.0157 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -89.7197 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 147.5249 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 30.63 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 88.4655 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -34.2899 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -151.1848 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.0087 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5869 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0582 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6467 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.1025 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.5984 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4085 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.7774 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7329 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9787 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 52.7079 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 173.9401 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -64.6835 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 174.5735 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -64.1943 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 57.1822 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -65.6513 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 55.5809 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 176.9574 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.2694 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.7622 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -179.9042 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.7983 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.1701 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.1635 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.9072 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.9388 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.7276 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.6558 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.7219 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.3989 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.6672 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.7579 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.176 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.4319 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.4348 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.7511 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.4133 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.5897 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.4037 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.4102 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.5869 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.2272 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 136.649 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -45.1261 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -100.0211 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 78.2038 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 18.5774 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -163.1977 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.7121 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.9426 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.9909 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.2395 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 163.0316 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -17.087 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -17.7762 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 162.1052 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.2719 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.7531 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.6106 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.3644 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.454 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.1159 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.4298 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.9997 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3754 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8561 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.6113 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.8695 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8566 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0466 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.374 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.436 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9657 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1469 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.2245 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9566 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0174 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.585 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8008 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2332 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.1176 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.8264 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0031 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.9409 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.7125 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.1073 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8108 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0091 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.981 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0037 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.0373 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.9474 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9798 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0057 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0048 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.9903 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.001 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9673 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9843 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0474 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8141 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0081 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.2168 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.961 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 -2.977016 7.926747 6.671590 2 9 0 -1.995458 10.816310 2.821832 3 9 0 2.361770 9.384825 -0.060057 4 8 0 1.085296 8.420424 4.463546 5 7 0 1.126597 11.194103 5.091339 6 7 0 2.136275 10.915664 5.946882 7 7 0 2.712311 12.610437 4.572607 8 7 0 -0.491015 7.381825 6.489713 9 7 0 3.766937 4.254444 11.993186 10 6 0 3.059211 11.788185 5.596741 11 6 0 1.491622 12.203747 4.282791 12 6 0 -0.102500 10.427927 5.113353 13 6 0 -0.055452 9.191595 4.176692 14 6 0 -1.349968 8.337171 4.372016 15 6 0 -1.364813 7.114934 3.443277 16 6 0 -1.476354 7.878739 5.801885 17 6 0 -2.193038 7.230500 8.033378 18 6 0 -0.873618 7.014389 7.765433 19 6 0 2.984406 4.723180 11.281007 20 6 0 0.121734 6.432064 8.682928 21 6 0 -0.114338 6.373228 10.060591 22 6 0 0.817854 5.811658 10.914940 23 6 0 2.013768 5.303441 10.398953 24 6 0 2.264837 5.364366 9.025764 25 6 0 1.323523 5.925105 8.179374 26 6 0 0.066499 9.650688 2.727068 27 6 0 1.175788 9.299299 1.962184 28 6 0 1.278316 9.739977 0.654530 29 6 0 0.313159 10.529160 0.055919 30 6 0 -0.798741 10.887135 0.807622 31 6 0 -0.898466 10.445645 2.113522 32 1 0 4.014141 11.838636 6.100800 33 1 0 0.844443 12.606700 3.517265 34 1 0 0.922081 7.982230 5.321101 35 1 0 -2.207821 8.970853 4.138295 36 1 0 -2.743232 7.005182 8.934105 37 1 0 -1.027581 6.784278 10.475240 38 1 0 0.628377 5.772048 11.981173 39 1 0 3.192641 4.970623 8.627392 40 1 0 1.512973 5.967322 7.114088 41 1 0 1.952781 8.684006 2.394445 42 1 0 0.432508 10.852804 -0.970791 43 1 0 -1.588966 11.502896 0.395283 44 1 0 -0.928835 11.082233 4.836486 45 1 0 -0.243721 10.104455 6.143920 46 1 0 -0.480506 6.499500 3.616459 47 1 0 -2.253847 6.508291 3.627321 48 1 0 -1.373923 7.424038 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912603 0.000000 3 F 8.714569 5.416629 0.000000 4 O 4.649899 4.233975 4.798171 0.000000 5 N 5.478362 3.878224 5.597858 2.844139 0.000000 6 N 5.966957 5.181412 6.203034 3.087243 1.352380 7 N 7.662319 5.333592 5.655884 4.496141 2.188510 8 N 2.551514 5.245226 7.419561 2.769259 4.370993 9 N 9.342703 12.664005 13.174823 9.013438 10.137344 10 C 7.245830 5.847593 6.185623 4.064762 2.084073 11 C 6.630824 4.027296 5.250124 3.809372 1.344015 12 C 4.116655 2.997533 5.824505 2.421400 1.448513 13 C 4.044736 2.870360 4.881634 1.406520 2.498771 14 C 2.846713 2.994304 5.875190 2.438405 3.848748 15 C 3.698682 3.805797 5.595818 2.957750 5.055972 16 C 1.735132 4.216575 7.166718 2.940514 4.274560 17 C 1.718676 6.329082 9.533682 4.990700 5.948590 18 C 2.540310 6.336586 8.793463 4.088610 5.349920 19 C 8.188292 11.553481 12.277554 7.984610 9.145287 20 C 3.985199 7.619486 9.496123 4.762899 6.048659 21 C 4.700391 8.699380 10.845660 6.079230 7.033791 22 C 6.072945 9.922685 11.644817 6.964027 7.936017 23 C 6.758913 10.192075 11.232529 6.768065 7.978579 24 C 6.291658 9.293147 9.936077 5.616461 7.124684 25 C 4.977411 7.977642 8.996435 4.482269 6.110407 26 C 5.272022 2.370511 3.620362 2.359418 3.015911 27 C 6.427144 3.618994 2.345918 2.652814 3.658457 28 C 7.589511 4.071031 1.345600 4.035726 4.671486 29 C 7.833576 3.614200 2.349418 4.946731 5.143859 30 C 6.920615 2.343969 3.605362 4.795836 4.706527 31 C 5.607246 1.357382 4.059424 3.682316 3.678107 32 H 8.031498 6.921854 6.834301 4.789876 3.126075 33 H 6.815811 3.428435 5.047771 4.298647 2.133718 34 H 4.126725 4.773929 5.744287 0.976756 3.226568 35 H 2.845945 2.276815 6.219220 3.354606 4.119403 36 H 2.454162 7.241806 10.612196 6.053630 6.876735 37 H 4.424171 8.704523 11.368510 6.578882 7.285151 38 H 6.770027 10.780660 12.690470 7.983569 8.781612 39 H 7.115371 9.736168 9.779944 5.803416 7.450094 40 H 4.918858 7.365137 7.991755 3.636755 5.617832 41 H 6.570412 4.507546 2.585150 2.259023 3.775765 42 H 8.865250 4.503370 2.589682 5.989543 6.111274 43 H 7.355784 2.554364 4.505760 5.762298 5.433468 44 H 4.185659 2.295045 6.138844 3.358725 2.074191 45 H 3.534367 3.822511 6.767258 2.725051 2.042800 46 H 4.195644 4.643422 5.469955 2.619015 5.176615 47 H 3.435487 4.390285 6.570778 3.937690 5.960502 48 H 4.593111 3.474837 4.882225 3.363344 5.265612 6 7 8 9 10 6 N 0.000000 7 N 2.256702 0.000000 8 N 4.436817 6.424561 0.000000 9 N 9.142686 11.224965 7.628819 0.000000 10 C 1.317460 1.358414 5.728657 9.908211 0.000000 11 C 2.200894 1.318890 5.661475 11.305692 2.087221 12 C 2.438190 3.602626 3.365122 10.020805 3.475684 13 C 3.302977 4.416530 2.969015 10.004184 4.296504 14 C 4.613321 5.899420 2.476919 10.046572 5.731519 15 C 5.742056 6.935335 3.180492 10.373919 6.785917 16 C 4.721761 6.437779 1.300355 8.885934 5.991427 17 C 6.056142 8.061210 2.302755 7.749729 7.368570 18 C 5.252289 7.373519 1.381613 6.857547 6.554350 19 C 8.216999 10.357871 6.488716 1.157267 9.068118 20 C 5.625567 7.859906 2.467326 5.383990 6.844075 21 C 6.528521 8.775573 3.729654 4.825812 7.701891 22 C 7.243667 9.488812 4.874546 3.504942 8.308177 23 C 7.164705 9.371577 5.086824 2.591442 8.136713 24 C 6.349249 8.516830 4.253988 3.506255 7.324936 25 C 5.527229 7.722121 2.875679 4.827685 6.637644 26 C 4.031296 4.377951 4.429002 11.343440 4.664788 27 C 4.406018 4.487632 5.191672 11.523264 4.790808 28 C 5.488837 5.064307 6.537644 12.839370 5.638457 29 C 6.178721 5.521604 7.207366 13.921171 6.310837 30 C 5.918373 5.428846 6.683417 13.782411 6.215413 31 C 4.911744 4.875565 5.357617 12.558054 5.440445 32 H 2.098082 2.150770 6.349083 9.607357 1.080977 33 H 3.229779 2.145388 6.157777 12.253260 3.146329 34 H 3.235878 5.018513 1.929503 8.155140 4.373625 35 H 5.091606 6.135381 3.316866 10.938078 6.148663 36 H 6.930005 8.955697 3.345055 7.701093 8.226996 37 H 6.898142 9.097912 4.065635 5.629531 8.095721 38 H 8.071134 10.295300 5.830999 3.486233 9.102957 39 H 6.606403 8.662491 4.894168 3.488738 7.462024 40 H 5.122204 7.213080 2.531133 5.640913 6.210929 41 H 4.199259 4.553914 4.943585 10.726043 4.595086 42 H 7.124674 6.246281 8.280079 14.923856 7.134913 43 H 6.711372 6.097349 7.438468 14.687992 6.981555 44 H 3.264296 3.957649 4.076502 10.949307 4.120785 45 H 2.522155 4.181758 2.755620 9.193580 3.747494 46 H 5.637457 6.960736 3.005694 9.656635 6.664931 47 H 6.639163 7.924170 3.473317 10.550705 7.744965 48 H 6.092307 6.951999 4.187296 11.338688 6.995587 11 12 13 14 15 11 C 0.000000 12 C 2.526776 0.000000 13 C 3.387884 1.551793 0.000000 14 C 4.799272 2.544999 1.563318 0.000000 15 C 5.895763 3.918993 2.562195 1.535135 0.000000 16 C 5.460973 2.976560 2.526619 1.506870 2.481707 17 C 7.237183 4.808371 4.825888 3.916766 4.665655 18 C 6.682260 4.390944 4.276527 3.673137 4.351139 19 C 10.351924 8.950591 8.926296 8.920868 9.277187 20 C 7.385806 5.362748 5.287019 4.937540 5.489087 21 C 8.364032 6.396552 6.524333 6.143593 6.775150 22 C 9.235701 7.470971 7.588849 7.340812 7.892294 23 C 9.235492 7.660060 7.623382 7.539377 7.942150 24 C 8.358875 6.822822 6.598858 6.600133 6.884984 25 C 7.391411 5.631112 5.347241 5.240380 5.574356 26 C 3.312003 2.515357 1.525467 2.537235 2.998609 27 C 3.731057 3.582971 2.536059 3.621108 3.663296 28 C 4.390893 4.718160 3.805955 4.763974 4.653396 29 C 4.696751 5.075496 4.348072 5.118545 5.093793 30 C 4.365322 4.385766 3.844213 4.417134 4.636444 31 C 3.675483 3.103686 2.557340 3.122549 3.616540 32 H 3.130745 4.462273 5.222127 6.634955 7.636029 33 H 1.080389 2.862036 3.592714 4.875953 5.919947 34 H 4.384481 2.659767 1.930753 2.487761 3.083554 35 H 4.915116 2.739741 2.163999 1.091829 2.153636 36 H 8.160503 5.769471 5.885367 4.952579 5.662268 37 H 8.606013 6.548418 6.812629 6.305930 7.047806 38 H 10.068616 8.329366 8.548149 8.270004 8.869713 39 H 8.607387 7.279326 6.940853 7.076522 7.227967 40 H 6.849066 5.148756 4.635105 4.618612 4.803491 41 H 4.020833 3.828563 2.732591 3.865131 3.816866 42 H 5.526924 6.122382 5.430866 6.168567 6.056899 43 H 5.009384 5.062146 4.689651 5.088550 5.347403 44 H 2.724516 1.089771 2.184636 2.815750 4.227359 45 H 3.298825 1.089333 2.176865 2.736187 4.181812 46 H 6.072210 4.220915 2.782429 2.168840 1.091215 47 H 6.848095 4.711702 3.512103 2.171720 1.091911 48 H 5.883369 4.244957 2.833854 2.176226 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431751 0.000000 18 C 2.228433 1.363587 0.000000 19 C 7.738004 6.606034 5.700285 0.000000 20 C 3.598216 2.533295 1.473643 4.226724 0.000000 21 C 4.717862 3.027458 2.501069 3.716758 1.398980 22 C 5.973236 4.402498 3.771875 2.452088 2.418960 23 C 6.320296 5.196799 4.266119 1.434176 2.792548 24 C 5.541839 4.933553 3.763099 2.452553 2.418762 25 C 4.160342 3.753874 2.487029 3.717968 1.398167 26 C 3.869715 6.254578 5.763594 10.293901 6.770145 27 C 4.878027 7.244881 6.564950 10.538141 7.382443 28 C 6.127616 8.532009 7.913570 11.874385 8.759860 29 C 6.575957 8.988995 8.555621 12.916949 9.552389 30 C 5.869606 8.217457 7.963348 12.727857 9.094800 31 C 4.530671 6.859867 6.611976 11.483296 7.765741 32 H 6.776110 7.968617 7.066439 8.861412 7.144876 33 H 5.741010 7.650169 7.229980 11.269650 8.082853 34 H 2.448337 4.198275 3.183710 7.098948 3.787539 35 H 2.120209 4.266230 4.331741 9.798994 5.703154 36 H 3.489826 1.079255 2.204844 6.597069 2.932505 37 H 4.820736 2.742280 2.723915 4.581858 2.158092 38 H 6.859420 5.066809 4.644552 2.672308 3.401577 39 H 6.183861 5.870727 4.631891 2.673249 3.401376 40 H 3.783050 4.021845 2.686339 4.590883 2.147741 41 H 4.900823 7.148291 6.294733 9.783832 6.925965 42 H 7.639238 10.054334 9.631251 13.935244 10.622326 43 H 6.509880 8.772614 8.658956 13.615405 9.865337 44 H 3.390301 5.162768 5.012897 9.863207 6.125592 45 H 2.567135 3.953417 3.546066 8.109783 4.479573 46 H 2.769494 4.793360 4.199241 8.596872 5.102582 47 H 2.685396 4.465268 4.391485 9.444831 5.586444 48 H 3.436861 5.699096 5.407457 10.257642 6.537332 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.405778 1.398119 0.000000 24 C 2.783728 2.421326 1.397282 0.000000 25 C 2.409820 2.784223 2.406125 1.384514 0.000000 26 C 8.034613 9.074356 9.030407 7.929617 6.722181 27 C 8.706922 9.614759 9.372735 8.158669 7.075341 28 C 10.087044 10.996351 10.732080 9.497198 8.436739 29 C 10.841955 11.850227 11.712326 10.532914 9.391947 30 C 10.318004 11.425049 11.449082 10.364572 9.136108 31 C 8.964114 10.093788 10.177020 9.143576 7.884610 32 H 7.911698 8.349651 8.073685 7.316533 6.821272 33 H 9.087934 10.044844 10.102601 9.209369 8.161402 34 H 5.111342 6.001107 5.843995 4.730828 3.544381 35 H 6.797346 8.065863 8.394496 7.543128 6.170679 36 H 2.929065 4.246121 5.260300 5.270810 4.274890 37 H 1.083932 2.131890 3.383563 3.867447 3.396596 38 H 2.145153 1.083662 2.154604 3.402741 3.867859 39 H 3.867488 3.402914 2.153819 1.083767 2.146010 40 H 3.390395 3.867027 3.388491 2.140878 1.082823 41 H 8.269369 9.062962 8.689309 7.422384 6.439945 42 H 11.918768 12.916356 12.750173 11.550389 10.430802 43 H 11.041113 12.200252 12.307979 11.270251 10.009316 44 H 7.080212 8.232708 8.543675 7.774548 6.545531 45 H 5.411017 6.505204 6.800831 6.088213 4.905740 46 H 6.455761 7.444910 7.324902 6.171387 4.940105 47 H 6.781055 7.939146 8.094394 7.132339 5.818837 48 H 7.837399 8.942191 8.944732 7.837494 6.554499 26 27 28 29 30 26 C 0.000000 27 C 1.392495 0.000000 28 C 2.402475 1.383716 0.000000 29 C 2.822692 2.427043 1.382995 0.000000 30 C 2.441662 2.784421 2.377725 1.389073 0.000000 31 C 1.392678 2.374772 2.713855 2.389297 1.382112 32 H 5.634986 5.624289 6.446004 7.207814 7.217127 33 H 3.157153 3.669737 4.074506 4.071775 3.605430 34 H 3.200747 3.616816 4.999347 5.880458 5.636595 35 H 2.761570 4.036353 4.988119 5.044745 4.092802 36 H 7.308940 8.320419 9.602256 10.029065 9.213595 37 H 8.333516 9.146162 10.511882 11.152757 10.504697 38 H 10.049777 10.635849 12.019140 12.842942 12.371299 39 H 8.154115 8.199398 9.485669 10.614090 10.587023 40 H 5.908081 6.144744 7.484243 8.489269 8.325870 41 H 2.145500 1.081274 2.144128 3.400244 3.865574 42 H 3.905535 3.401204 2.143698 1.083108 2.163309 43 H 3.407118 3.867154 3.375855 2.163656 1.083347 44 H 2.736724 3.983704 4.915479 4.970137 4.035683 45 H 3.460783 4.488897 5.708139 6.128152 5.421874 46 H 3.319671 3.649494 4.729395 5.435578 5.219405 47 H 4.008630 4.724913 5.635376 5.959179 5.407616 48 H 2.672429 3.194761 3.928533 4.238825 3.853478 31 32 33 34 35 31 C 0.000000 32 H 6.478621 0.000000 33 H 3.111011 4.160716 0.000000 34 H 4.435242 5.004062 4.964431 0.000000 35 H 2.826505 7.126599 4.787627 3.488939 0.000000 36 H 7.858772 8.777927 8.578495 5.238601 5.210597 37 H 9.129108 8.372647 9.263827 5.639275 6.806684 38 H 11.024713 9.101960 10.881033 7.023370 8.932363 39 H 9.441585 7.363975 9.483517 5.015653 8.082006 40 H 7.132748 6.461805 7.580594 2.761125 5.632127 41 H 3.363317 5.285637 4.228080 3.181218 4.520388 42 H 3.383823 7.987951 4.836165 6.933093 6.051102 43 H 2.132349 8.003777 4.109335 6.554703 4.561180 44 H 2.796552 5.157873 2.684932 3.642906 2.565385 45 H 4.097464 4.597677 3.787433 2.557336 3.027420 46 H 4.243298 7.408116 6.250058 2.659237 3.059987 47 H 4.430734 8.591761 6.841206 3.889461 2.515438 48 H 3.071873 7.889215 5.747750 3.759640 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.316756 0.000000 38 H 4.708821 2.456550 0.000000 39 H 6.282363 4.951177 4.297158 0.000000 40 H 4.743933 4.291756 4.950672 2.470785 0.000000 41 H 8.224241 8.819907 10.106379 7.360441 5.463409 42 H 11.090378 12.235048 13.914231 11.590665 9.507924 43 H 9.719734 11.143879 13.114574 11.545647 9.241588 44 H 6.058454 7.090678 9.037119 8.289108 6.108373 45 H 4.861911 5.513469 7.321463 6.658261 4.598160 46 H 5.801121 6.886455 8.469194 6.398353 4.060860 47 H 5.352416 6.962320 8.867701 7.551779 5.161311 48 H 6.692318 8.111155 9.929700 8.105142 5.719199 41 42 43 44 45 41 H 0.000000 42 H 4.282491 0.000000 43 H 4.948410 2.524903 0.000000 44 H 4.474234 5.969117 4.509658 0.000000 45 H 4.571745 7.185849 6.067301 1.770541 0.000000 46 H 3.490884 6.389657 6.052985 4.763497 4.409062 47 H 4.893816 6.872694 5.986168 4.913113 4.827657 48 H 3.557314 5.134212 4.548549 4.419580 4.743742 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772172 1.768361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301521 0.0724438 0.0654632 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4751062163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-66937.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1363 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 96. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3103 1482. Error on total polarization charges = 0.00972 SCF Done: E(RCAM-B3LYP) = -1794.77553909 A.U. after 1 cycles NFock= 1 Conv=0.55D-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 0.13423305D+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= 7.4257, EpsInf= 1.9740) 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= 7.4257, EpsInf= 1.9740) 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= 2.66D+01 7.88D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 6.22D-01 1.30D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 6.39D-03 9.22D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 3.83D-05 4.85D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.76D-07 2.48D-05. 105 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 6.08D-10 1.50D-06. 22 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.32D-12 8.82D-08. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 8.24D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 994 with 147 vectors. Isotropic polarizability for W= 0.000000 339.89 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 -- -89.00489 -24.79743 -24.78352 -19.22202 -14.49834 Alpha occ. eigenvalues -- -14.43165 -14.43147 -14.41708 -14.39929 -10.35707 Alpha occ. eigenvalues -- -10.35285 -10.34918 -10.34754 -10.32839 -10.31872 Alpha occ. eigenvalues -- -10.31400 -10.31293 -10.31150 -10.30710 -10.30658 Alpha occ. eigenvalues -- -10.29942 -10.29433 -10.29249 -10.29123 -10.29051 Alpha occ. eigenvalues -- -10.28465 -10.28388 -10.28199 -10.28087 -10.27779 Alpha occ. eigenvalues -- -10.25850 -8.06734 -6.03221 -6.02828 -6.02542 Alpha occ. eigenvalues -- -1.31352 -1.30340 -1.16773 -1.11997 -1.07315 Alpha occ. eigenvalues -- -0.99885 -0.98902 -0.96764 -0.96617 -0.92874 Alpha occ. eigenvalues -- -0.91222 -0.90076 -0.88557 -0.86207 -0.85116 Alpha occ. eigenvalues -- -0.83991 -0.82354 -0.81571 -0.75504 -0.74086 Alpha occ. eigenvalues -- -0.72592 -0.71153 -0.70668 -0.70171 -0.68206 Alpha occ. eigenvalues -- -0.67044 -0.66822 -0.63844 -0.63713 -0.61865 Alpha occ. eigenvalues -- -0.61199 -0.60780 -0.59631 -0.58995 -0.57457 Alpha occ. eigenvalues -- -0.56238 -0.55486 -0.55122 -0.54305 -0.53717 Alpha occ. eigenvalues -- -0.53304 -0.53112 -0.52061 -0.51487 -0.51260 Alpha occ. eigenvalues -- -0.50711 -0.50402 -0.50081 -0.49435 -0.49305 Alpha occ. eigenvalues -- -0.48522 -0.47755 -0.47395 -0.46812 -0.45284 Alpha occ. eigenvalues -- -0.45193 -0.44625 -0.44531 -0.43865 -0.43443 Alpha occ. eigenvalues -- -0.42870 -0.42675 -0.42090 -0.41345 -0.40679 Alpha occ. eigenvalues -- -0.40211 -0.39708 -0.36438 -0.36190 -0.35128 Alpha occ. eigenvalues -- -0.34901 -0.34677 -0.34463 -0.32927 -0.32371 Alpha occ. eigenvalues -- -0.31980 -0.30001 -0.28713 Alpha virt. eigenvalues -- -0.02275 0.01128 0.02347 0.03029 0.04415 Alpha virt. eigenvalues -- 0.05763 0.06055 0.08510 0.08706 0.10875 Alpha virt. eigenvalues -- 0.12713 0.13397 0.14685 0.15129 0.15676 Alpha virt. eigenvalues -- 0.16436 0.17205 0.17925 0.18164 0.18817 Alpha virt. eigenvalues -- 0.19770 0.20142 0.20385 0.20734 0.21361 Alpha virt. eigenvalues -- 0.21565 0.22143 0.22535 0.22815 0.23027 Alpha virt. eigenvalues -- 0.23692 0.24237 0.25022 0.25451 0.26191 Alpha virt. eigenvalues -- 0.27407 0.27962 0.28301 0.28839 0.30000 Alpha virt. eigenvalues -- 0.30231 0.31273 0.31800 0.32429 0.33202 Alpha virt. eigenvalues -- 0.33986 0.34961 0.35618 0.36109 0.37046 Alpha virt. eigenvalues -- 0.37963 0.38218 0.39335 0.40129 0.41412 Alpha virt. eigenvalues -- 0.42030 0.43777 0.44534 0.45243 0.45966 Alpha virt. eigenvalues -- 0.48727 0.48925 0.49990 0.51761 0.52907 Alpha virt. eigenvalues -- 0.54044 0.54527 0.54909 0.55780 0.56429 Alpha virt. eigenvalues -- 0.56997 0.57831 0.58136 0.58279 0.59359 Alpha virt. eigenvalues -- 0.59413 0.59889 0.60340 0.61268 0.61544 Alpha virt. eigenvalues -- 0.61975 0.62301 0.62668 0.63434 0.63653 Alpha virt. eigenvalues -- 0.63872 0.64130 0.64383 0.65013 0.65210 Alpha virt. eigenvalues -- 0.65432 0.65700 0.66170 0.67354 0.67730 Alpha virt. eigenvalues -- 0.68658 0.69069 0.70105 0.70515 0.71072 Alpha virt. eigenvalues -- 0.71184 0.71835 0.72220 0.73330 0.73847 Alpha virt. eigenvalues -- 0.75387 0.75687 0.75764 0.76783 0.77738 Alpha virt. eigenvalues -- 0.78033 0.78967 0.79411 0.80638 0.82021 Alpha virt. eigenvalues -- 0.82287 0.82770 0.83543 0.83902 0.84141 Alpha virt. eigenvalues -- 0.84689 0.85008 0.85069 0.85606 0.86770 Alpha virt. eigenvalues -- 0.87169 0.87401 0.87572 0.88071 0.89051 Alpha virt. eigenvalues -- 0.89216 0.89324 0.90197 0.90670 0.91439 Alpha virt. eigenvalues -- 0.91908 0.92337 0.92875 0.93402 0.94082 Alpha virt. eigenvalues -- 0.94437 0.94584 0.95596 0.96071 0.97093 Alpha virt. eigenvalues -- 0.97943 0.97999 0.99242 0.99918 0.99997 Alpha virt. eigenvalues -- 1.01079 1.02021 1.02187 1.03543 1.04171 Alpha virt. eigenvalues -- 1.05887 1.06384 1.07382 1.07669 1.07966 Alpha virt. eigenvalues -- 1.08812 1.10565 1.12364 1.14693 1.15943 Alpha virt. eigenvalues -- 1.16170 1.16489 1.17098 1.17786 1.18722 Alpha virt. eigenvalues -- 1.19716 1.20937 1.22442 1.23073 1.23825 Alpha virt. eigenvalues -- 1.25178 1.26035 1.26650 1.26900 1.28337 Alpha virt. eigenvalues -- 1.28893 1.29523 1.30785 1.32879 1.33715 Alpha virt. eigenvalues -- 1.34223 1.34536 1.35476 1.36979 1.38071 Alpha virt. eigenvalues -- 1.39616 1.40197 1.40793 1.41661 1.42232 Alpha virt. eigenvalues -- 1.43055 1.43514 1.44172 1.44675 1.44906 Alpha virt. eigenvalues -- 1.45040 1.46040 1.46800 1.47070 1.48700 Alpha virt. eigenvalues -- 1.49413 1.49766 1.50311 1.51879 1.53210 Alpha virt. eigenvalues -- 1.53590 1.54799 1.55781 1.57018 1.57439 Alpha virt. eigenvalues -- 1.57761 1.58749 1.59103 1.60236 1.60817 Alpha virt. eigenvalues -- 1.61742 1.63675 1.65802 1.66563 1.69207 Alpha virt. eigenvalues -- 1.70283 1.72911 1.73117 1.74568 1.76092 Alpha virt. eigenvalues -- 1.76907 1.79852 1.81927 1.82109 1.82708 Alpha virt. eigenvalues -- 1.83439 1.84250 1.84686 1.85937 1.86678 Alpha virt. eigenvalues -- 1.87182 1.87581 1.88739 1.88890 1.89953 Alpha virt. eigenvalues -- 1.90143 1.91059 1.91949 1.92983 1.93687 Alpha virt. eigenvalues -- 1.93876 1.94762 1.95431 1.96668 1.97542 Alpha virt. eigenvalues -- 1.98603 1.99061 1.99986 2.00524 2.00602 Alpha virt. eigenvalues -- 2.01014 2.01175 2.01749 2.02287 2.03346 Alpha virt. eigenvalues -- 2.03672 2.03941 2.04289 2.04893 2.05540 Alpha virt. eigenvalues -- 2.07281 2.07860 2.09057 2.09944 2.12053 Alpha virt. eigenvalues -- 2.12330 2.13407 2.13849 2.14169 2.15101 Alpha virt. eigenvalues -- 2.16377 2.16796 2.17516 2.18255 2.18441 Alpha virt. eigenvalues -- 2.18770 2.20692 2.21458 2.22189 2.23344 Alpha virt. eigenvalues -- 2.23797 2.25396 2.28128 2.29198 2.29803 Alpha virt. eigenvalues -- 2.30303 2.31217 2.31750 2.33562 2.33934 Alpha virt. eigenvalues -- 2.34787 2.35285 2.36014 2.36479 2.37013 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0.000000 0.000000 0.000000 0.000000 4 O 0.003064 0.000003 0.000016 0.285752 0.003536 0.000000 5 N -0.001178 0.005318 -0.043484 -0.000554 0.000022 0.000000 6 N -0.000016 -0.047944 0.003513 0.002309 -0.000002 0.000000 7 N 0.000044 -0.041658 -0.029202 0.000003 0.000000 0.000000 8 N 0.000006 0.000000 0.000000 0.055939 0.004137 0.004260 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 0.402120 0.004966 0.000023 -0.000000 0.000000 11 C -0.000161 0.005782 0.388942 0.000039 -0.000003 0.000000 12 C -0.000978 -0.000138 0.001895 -0.001941 -0.001999 -0.000000 13 C -0.057743 0.000002 -0.000222 -0.030713 -0.027845 0.000001 14 C -0.003990 -0.000000 0.000007 -0.008241 0.366185 -0.000042 15 C -0.002491 0.000000 0.000000 0.000482 -0.033345 0.000000 16 C 0.000179 -0.000000 0.000000 -0.006758 -0.034825 0.001846 17 C 0.000000 -0.000000 -0.000000 0.000483 0.000028 0.364787 18 C 0.000000 0.000000 0.000000 0.000329 0.000036 -0.005752 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 -0.000000 0.000000 -0.000959 0.000003 -0.006221 21 C -0.000000 -0.000000 0.000000 -0.000008 -0.000000 0.002646 22 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000074 23 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 24 C -0.000000 0.000000 -0.000000 0.000029 0.000000 0.000002 25 C -0.000000 0.000000 -0.000000 0.000442 0.000000 -0.000173 26 C 0.407753 0.000000 0.000340 0.006116 -0.010505 -0.000000 27 C -0.029032 0.000001 -0.000437 0.000107 -0.000313 0.000000 28 C -0.045143 0.000000 -0.000043 -0.000008 0.000012 -0.000000 29 C -0.023050 -0.000000 0.000095 0.000000 -0.000018 0.000000 30 C 0.516021 -0.000000 0.001061 0.000003 0.000301 -0.000000 31 C 4.657136 -0.000000 0.002105 -0.000123 0.002379 -0.000000 32 H -0.000000 0.546109 -0.000127 -0.000000 0.000000 -0.000000 33 H 0.002105 -0.000127 0.514083 -0.000002 -0.000001 -0.000000 34 H -0.000123 -0.000000 -0.000002 0.352521 -0.000009 -0.000003 35 H 0.002379 0.000000 -0.000001 -0.000009 0.584016 -0.000002 36 H -0.000000 -0.000000 -0.000000 -0.000003 -0.000002 0.492107 37 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.001817 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 39 H 0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 0.001409 0.000000 -0.000006 41 H 0.005227 0.000000 0.000002 -0.000263 -0.000024 0.000000 42 H 0.003811 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 43 H -0.028792 0.000000 0.000017 -0.000000 0.000002 -0.000000 44 H 0.000505 0.000005 0.000984 0.000031 0.000958 0.000000 45 H 0.000120 -0.000015 -0.000088 0.002528 0.000124 -0.000001 46 H 0.000060 -0.000000 -0.000000 0.000051 0.004918 -0.000000 47 H 0.000078 -0.000000 0.000000 -0.000048 -0.003216 0.000000 48 H 0.001462 -0.000000 0.000000 -0.000034 -0.003416 -0.000000 37 38 39 40 41 42 1 S -0.000031 -0.000000 -0.000000 0.000041 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000015 -0.000018 3 F 0.000000 0.000000 -0.000000 0.000000 -0.001024 -0.001223 4 O 0.000000 -0.000000 -0.000000 0.000080 0.016638 0.000000 5 N -0.000000 -0.000000 -0.000000 0.000000 -0.000036 0.000000 6 N -0.000000 0.000000 0.000000 -0.000004 0.000010 -0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000002 -0.000000 8 N 0.000021 0.000001 -0.000000 0.009765 0.000002 0.000000 9 N -0.000001 0.000532 0.000519 -0.000001 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000032 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000022 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000005 0.000490 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000027 -0.014288 0.000005 14 C 0.000000 0.000000 -0.000000 -0.000008 0.000437 -0.000000 15 C -0.000000 0.000000 -0.000000 0.000000 0.000041 0.000000 16 C -0.000005 -0.000000 -0.000000 -0.000151 -0.000007 0.000000 17 C 0.004794 0.000003 0.000001 0.000353 0.000000 0.000000 18 C -0.010756 -0.000175 -0.000169 -0.011719 -0.000000 -0.000000 19 C -0.000220 -0.006038 -0.006134 -0.000206 -0.000000 0.000000 20 C -0.036314 0.002867 0.002909 -0.037952 -0.000000 -0.000000 21 C 0.371799 -0.028790 0.000547 0.004847 -0.000000 -0.000000 22 C -0.032444 0.377610 0.004168 0.000532 -0.000000 -0.000000 23 C 0.003516 -0.040461 -0.041004 0.003629 0.000000 -0.000000 24 C 0.000563 0.004136 0.378584 -0.035420 0.000000 0.000000 25 C 0.004841 0.000579 -0.029170 0.376095 -0.000000 0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.031694 -0.000100 27 C 0.000000 -0.000000 0.000000 0.000000 0.367025 0.006027 28 C 0.000000 -0.000000 -0.000000 0.000000 -0.035685 -0.031912 29 C -0.000000 0.000000 0.000000 -0.000000 0.005987 0.370573 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000265 -0.032610 31 C 0.000000 -0.000000 0.000000 -0.000000 0.005227 0.003811 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.000000 34 H -0.000000 0.000000 -0.000001 0.001409 -0.000263 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000024 0.000000 36 H 0.001817 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.572984 -0.004810 0.000015 -0.000139 0.000000 -0.000000 38 H -0.004810 0.556324 -0.000136 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000136 0.556188 -0.004710 0.000000 -0.000000 40 H -0.000139 0.000014 -0.004710 0.560617 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.544151 -0.000121 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000121 0.556267 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000009 -0.005433 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 0.000070 -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 -0.000833 0.000118 0.002976 -0.000239 2 F -0.000041 0.015467 0.000146 -0.000005 -0.000002 0.000049 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003366 -0.002358 0.011580 0.000170 0.000024 5 N 0.000000 -0.032474 -0.032773 -0.000001 0.000001 0.000000 6 N 0.000000 0.002971 0.004646 -0.000000 0.000000 -0.000000 7 N 0.000000 0.000115 -0.000220 0.000000 0.000000 -0.000000 8 N 0.000000 0.000194 0.002853 0.004185 -0.000326 0.000132 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000220 0.000095 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.001045 0.004132 -0.000000 -0.000000 0.000000 12 C 0.000006 0.364797 0.375362 0.000429 -0.000072 0.000056 13 C -0.000128 -0.029868 -0.032665 -0.006786 0.004439 -0.008927 14 C -0.000000 0.000814 -0.010064 -0.034098 -0.029800 -0.028861 15 C 0.000001 -0.000116 0.000049 0.386618 0.383842 0.383686 16 C -0.000000 0.000203 0.006073 -0.008441 -0.003485 0.005372 17 C 0.000000 0.000000 -0.000091 -0.000009 -0.000111 0.000002 18 C -0.000000 -0.000010 0.000568 0.000035 -0.000025 -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 0.006112 -0.009658 0.005420 -0.001958 0.000059 0.007963 27 C 0.000232 -0.000187 -0.000086 0.000494 0.000016 0.000182 28 C 0.003107 0.000010 0.000001 0.000001 0.000001 -0.000093 29 C -0.030446 -0.000015 -0.000000 -0.000001 -0.000000 -0.000017 30 C 0.364645 0.000238 -0.000001 0.000004 -0.000000 -0.000038 31 C -0.028792 0.000505 0.000120 0.000060 0.000078 0.001462 32 H 0.000000 0.000005 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000017 0.000984 -0.000088 -0.000000 0.000000 0.000000 34 H -0.000000 0.000031 0.002528 0.000051 -0.000048 -0.000034 35 H 0.000002 0.000958 0.000124 0.004918 -0.003216 -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 0.000070 0.000003 0.000002 42 H -0.005433 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.553981 0.000002 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000002 0.553596 -0.021349 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.021349 0.545988 -0.000010 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000010 0.567752 -0.027565 -0.025937 47 H -0.000000 -0.000001 -0.000003 -0.027565 0.578575 -0.026801 48 H -0.000000 -0.000006 -0.000003 -0.025937 -0.026801 0.569992 Mulliken charges: 1 1 S 0.284258 2 F -0.298496 3 F -0.300340 4 O -0.596439 5 N -0.258810 6 N -0.287907 7 N -0.496220 8 N -0.513014 9 N -0.492293 10 C 0.198330 11 C 0.272046 12 C -0.070638 13 C 0.267757 14 C -0.125929 15 C -0.308807 16 C 0.089558 17 C -0.344485 18 C 0.257540 19 C 0.232786 20 C 0.096740 21 C -0.133529 22 C -0.092381 23 C 0.080703 24 C -0.088670 25 C -0.124105 26 C -0.011463 27 C -0.160966 28 C 0.345156 29 C -0.146472 30 C -0.138651 31 C 0.303556 32 H 0.130543 33 H 0.155575 34 H 0.339968 35 H 0.134289 36 H 0.173650 37 H 0.124369 38 H 0.138344 39 H 0.138393 40 H 0.132890 41 H 0.143358 42 H 0.134733 43 H 0.136745 44 H 0.150614 45 H 0.152506 46 H 0.128460 47 H 0.121295 48 H 0.125452 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.284258 2 F -0.298496 3 F -0.300340 4 O -0.256471 5 N -0.258810 6 N -0.287907 7 N -0.496220 8 N -0.513014 9 N -0.492293 10 C 0.328873 11 C 0.427621 12 C 0.232482 13 C 0.267757 14 C 0.008360 15 C 0.066399 16 C 0.089558 17 C -0.170835 18 C 0.257540 19 C 0.232786 20 C 0.096740 21 C -0.009160 22 C 0.045964 23 C 0.080703 24 C 0.049722 25 C 0.008785 26 C -0.011463 27 C -0.017607 28 C 0.345156 29 C -0.011739 30 C -0.001905 31 C 0.303556 APT charges: 1 1 S -0.162921 2 F -0.636229 3 F -0.647029 4 O -0.919254 5 N -0.344720 6 N -0.310925 7 N -0.644588 8 N -0.762877 9 N -0.569019 10 C 0.302130 11 C 0.404876 12 C 0.299635 13 C 0.647667 14 C -0.005168 15 C -0.008400 16 C 0.499187 17 C -0.074741 18 C 0.169625 19 C 0.455949 20 C 0.315106 21 C -0.195251 22 C 0.054631 23 C -0.109016 24 C 0.075116 25 C -0.208196 26 C -0.033477 27 C -0.145298 28 C 0.663512 29 C -0.096650 30 C -0.044939 31 C 0.505576 32 H 0.067510 33 H 0.105924 34 H 0.545992 35 H 0.027642 36 H 0.130129 37 H 0.061918 38 H 0.063723 39 H 0.063789 40 H 0.089533 41 H 0.140359 42 H 0.084001 43 H 0.083004 44 H 0.035534 45 H 0.013989 46 H 0.027005 47 H -0.006518 48 H -0.007844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.162921 2 F -0.636229 3 F -0.647029 4 O -0.373263 5 N -0.344720 6 N -0.310925 7 N -0.644588 8 N -0.762877 9 N -0.569019 10 C 0.369640 11 C 0.510800 12 C 0.349158 13 C 0.647667 14 C 0.022474 15 C 0.004243 16 C 0.499187 17 C 0.055388 18 C 0.169625 19 C 0.455949 20 C 0.315106 21 C -0.133333 22 C 0.118354 23 C -0.109016 24 C 0.138905 25 C -0.118664 26 C -0.033477 27 C -0.004939 28 C 0.663512 29 C -0.012648 30 C 0.038065 31 C 0.505576 Electronic spatial extent (au): = 99902.3083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8299 Y= 0.5311 Z= -2.8707 Tot= 11.2165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.6465 YY= -195.0439 ZZ= -227.1128 XY= -88.6188 XZ= -81.9289 YZ= -6.9173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6212 YY= 12.2238 ZZ= -19.8450 XY= -88.6188 XZ= -81.9289 YZ= -6.9173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -287.2058 YYY= -5055.1887 ZZZ= -3819.4279 XYY= -923.7034 XXY= -1667.5054 XXZ= -1199.6440 XZZ= -920.1248 YZZ= -1541.8555 YYZ= -1197.9366 XYZ= -511.3219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4067.7366 YYYY= -92593.3139 ZZZZ= -57759.5135 XXXY= -2120.5324 XXXZ= -2717.7796 YYYX= -10897.9285 YYYZ= -26953.2663 ZZZX= -11559.4189 ZZZY= -23639.7979 XXYY= -16023.3847 XXZZ= -10728.5998 YYZZ= -21524.3528 XXYZ= -8393.3778 YYXZ= -4575.9167 ZZXY= -4968.4705 N-N= 3.121475106216D+03 E-N=-1.044336233824D+04 KE= 1.781597798338D+03 Exact polarizability: 378.975 -62.993 238.943 36.945 -85.281 401.764 Approx polarizability: 386.035 -65.933 240.100 18.087 -65.797 370.096 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 --- -0.0017 -0.0016 0.0007 1.4583 2.5664 5.3159 Low frequencies --- 15.0646 24.8599 29.4222 Diagonal vibrational polarizability: 72.6867496 83.6301185 88.6348628 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 -- 14.9357 24.8310 29.4162 Red. masses -- 8.7545 6.8134 4.7527 Frc consts -- 0.0012 0.0025 0.0024 IR Inten -- 0.2391 0.2457 0.2254 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.12 -0.07 -0.01 0.09 0.03 0.03 0.03 -0.01 2 9 0.01 0.08 0.06 -0.04 -0.06 -0.11 -0.03 -0.05 0.03 3 9 -0.07 0.04 -0.04 0.08 -0.04 0.06 0.01 0.16 -0.02 4 8 -0.04 -0.07 -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 0.04 -0.19 0.07 -0.18 0.01 0.20 0.03 -0.07 -0.04 7 7 0.16 -0.20 0.11 0.06 -0.11 0.16 -0.03 -0.01 -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 0.02 0.07 10 6 0.10 -0.24 0.10 -0.10 -0.06 0.26 0.01 -0.04 -0.04 11 6 0.15 -0.13 0.08 0.08 -0.08 0.04 -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 -0.04 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 -0.09 0.04 -0.07 -0.01 -0.01 0.00 0.05 -0.07 -0.02 16 6 -0.04 -0.03 -0.04 -0.04 0.02 -0.01 0.02 -0.05 -0.03 17 6 -0.05 -0.11 -0.07 0.01 0.09 0.03 0.03 0.05 0.00 18 6 -0.03 -0.04 -0.04 -0.01 0.05 -0.00 0.02 -0.00 -0.01 19 6 0.06 0.22 0.03 0.08 0.02 -0.12 -0.03 0.01 0.05 20 6 -0.02 0.01 -0.03 0.01 0.03 -0.03 0.01 0.00 0.01 21 6 -0.04 0.00 -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 0.21 0.04 23 6 0.03 0.14 0.01 0.05 0.02 -0.09 -0.02 0.01 0.03 24 6 0.05 0.15 0.01 -0.02 -0.06 -0.10 -0.09 -0.19 0.01 25 6 0.02 0.08 -0.01 -0.05 -0.05 -0.08 -0.08 -0.19 -0.00 26 6 -0.02 0.02 -0.00 -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 0.00 0.05 -0.02 28 6 -0.05 0.05 -0.02 0.05 -0.04 0.02 -0.00 0.10 -0.00 29 6 -0.03 0.11 0.02 0.05 -0.08 -0.03 -0.02 0.10 0.02 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 0.04 -0.01 -0.05 -0.07 -0.02 -0.01 0.02 32 1 0.09 -0.30 0.12 -0.16 -0.06 0.38 0.02 -0.05 -0.07 33 1 0.18 -0.08 0.07 0.19 -0.10 -0.07 -0.06 -0.00 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 0.04 0.00 -0.04 -0.01 -0.03 0.01 -0.08 -0.04 36 1 -0.06 -0.15 -0.08 0.03 0.13 0.05 0.03 0.09 0.02 37 1 -0.07 -0.05 -0.05 0.13 0.17 0.02 0.15 0.36 0.03 38 1 -0.03 0.06 -0.02 0.17 0.16 -0.03 0.12 0.36 0.06 39 1 0.08 0.21 0.03 -0.07 -0.12 -0.14 -0.16 -0.34 0.01 40 1 0.04 0.09 -0.01 -0.11 -0.11 -0.09 -0.14 -0.34 -0.02 41 1 -0.06 -0.03 -0.06 0.02 0.01 0.06 0.02 0.05 -0.04 42 1 -0.03 0.14 0.03 0.08 -0.10 -0.04 -0.03 0.15 0.04 43 1 0.01 0.15 0.08 0.02 -0.11 -0.11 -0.04 0.05 0.06 44 1 0.07 0.00 0.03 -0.05 0.06 -0.13 -0.00 -0.07 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 -0.06 -0.00 47 1 -0.10 0.06 -0.08 -0.00 -0.02 0.01 0.05 -0.07 -0.04 48 1 -0.09 0.07 -0.06 -0.01 -0.02 -0.00 0.07 -0.07 -0.03 4 5 6 A A A Frequencies -- 34.2535 37.0941 48.9271 Red. masses -- 7.0943 8.8862 6.6464 Frc consts -- 0.0049 0.0072 0.0094 IR Inten -- 2.2519 0.5316 0.5581 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.02 0.03 -0.02 0.06 0.07 0.05 0.21 0.03 2 9 0.08 0.07 0.01 -0.12 -0.18 -0.08 0.03 -0.02 0.03 3 9 0.11 -0.09 0.13 0.19 0.29 0.15 -0.02 0.00 -0.05 4 8 -0.06 -0.08 0.06 -0.06 -0.04 0.00 0.02 -0.09 -0.05 5 7 -0.01 -0.00 -0.01 -0.00 -0.04 -0.08 -0.02 -0.08 0.04 6 7 0.09 -0.03 -0.13 -0.01 -0.04 -0.07 0.04 -0.15 -0.05 7 7 -0.12 0.10 -0.06 0.07 -0.16 -0.19 -0.13 0.09 0.17 8 7 -0.09 -0.03 0.00 -0.03 0.01 0.03 -0.03 -0.11 -0.05 9 7 0.15 0.15 -0.13 0.03 -0.03 -0.04 0.04 0.08 -0.03 10 6 0.02 0.03 -0.15 0.04 -0.11 -0.14 -0.03 -0.04 0.03 11 6 -0.13 0.07 0.03 0.04 -0.12 -0.15 -0.12 0.06 0.17 12 6 0.01 -0.04 0.06 -0.02 -0.01 -0.04 0.01 -0.12 0.01 13 6 -0.02 -0.03 0.05 -0.05 -0.03 -0.00 0.02 -0.08 -0.03 14 6 -0.07 0.03 0.03 -0.06 -0.02 0.03 0.02 -0.09 -0.05 15 6 -0.13 0.05 -0.00 -0.08 -0.03 0.05 0.07 -0.12 -0.02 16 6 -0.08 -0.00 0.02 -0.04 0.01 0.04 -0.00 -0.04 -0.04 17 6 -0.07 -0.05 0.01 -0.01 0.06 0.07 0.02 0.21 0.04 18 6 -0.08 -0.05 -0.00 -0.02 0.03 0.05 -0.01 0.03 -0.01 19 6 0.09 0.09 -0.10 0.02 -0.02 -0.02 0.02 0.05 -0.03 20 6 -0.05 -0.05 -0.03 -0.01 0.02 0.03 -0.03 -0.00 -0.01 21 6 0.02 0.02 -0.01 -0.04 -0.10 0.02 -0.07 -0.11 -0.02 22 6 0.07 0.06 -0.03 -0.03 -0.12 0.00 -0.06 -0.10 -0.03 23 6 0.03 0.03 -0.08 0.01 -0.00 -0.00 -0.00 0.02 -0.02 24 6 -0.05 -0.05 -0.09 0.05 0.12 0.01 0.03 0.11 -0.01 25 6 -0.09 -0.09 -0.07 0.04 0.13 0.03 0.02 0.10 -0.01 26 6 0.03 -0.03 0.05 -0.04 -0.04 -0.00 0.02 -0.04 -0.02 27 6 0.04 -0.06 0.09 0.04 0.08 0.06 0.01 -0.03 -0.04 28 6 0.10 -0.05 0.10 0.10 0.16 0.08 -0.00 -0.00 -0.03 29 6 0.15 0.00 0.08 0.08 0.10 0.05 -0.00 0.02 0.00 30 6 0.14 0.04 0.04 -0.00 -0.02 -0.01 0.01 0.02 0.02 31 6 0.08 0.03 0.04 -0.06 -0.08 -0.03 0.02 -0.02 0.01 32 1 0.07 0.03 -0.25 0.04 -0.12 -0.16 -0.01 -0.06 -0.00 33 1 -0.22 0.11 0.13 0.05 -0.14 -0.17 -0.18 0.14 0.26 34 1 -0.10 -0.09 0.05 -0.05 -0.02 0.01 0.02 -0.11 -0.06 35 1 -0.04 0.08 0.05 -0.05 -0.01 0.03 0.02 -0.11 -0.10 36 1 -0.07 -0.07 0.01 0.00 0.09 0.08 0.03 0.35 0.08 37 1 0.05 0.06 0.02 -0.08 -0.20 0.03 -0.11 -0.21 -0.02 38 1 0.13 0.13 -0.02 -0.06 -0.22 -0.01 -0.09 -0.19 -0.04 39 1 -0.07 -0.08 -0.13 0.08 0.21 0.00 0.07 0.20 -0.01 40 1 -0.15 -0.15 -0.08 0.06 0.22 0.04 0.05 0.18 0.00 41 1 -0.00 -0.10 0.10 0.07 0.13 0.08 0.00 -0.05 -0.06 42 1 0.20 0.01 0.09 0.13 0.16 0.08 -0.01 0.05 0.01 43 1 0.19 0.08 0.03 -0.02 -0.07 -0.04 0.01 0.04 0.05 44 1 -0.01 -0.05 0.10 -0.01 0.00 -0.06 -0.01 -0.12 0.04 45 1 0.07 -0.04 0.06 -0.02 0.03 -0.03 0.02 -0.16 0.00 46 1 -0.16 0.01 -0.03 -0.09 -0.04 0.05 0.06 -0.12 0.04 47 1 -0.16 0.09 -0.01 -0.09 -0.02 0.07 0.06 -0.11 -0.05 48 1 -0.13 0.08 0.00 -0.08 -0.05 0.05 0.12 -0.15 -0.03 7 8 9 A A A Frequencies -- 62.1117 69.8403 78.3515 Red. masses -- 8.1054 5.7681 6.0702 Frc consts -- 0.0184 0.0166 0.0220 IR Inten -- 3.1503 0.2226 0.5063 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.13 0.02 -0.01 -0.02 -0.01 0.07 0.04 0.10 2 9 0.02 0.02 0.06 0.08 0.11 0.06 -0.01 0.07 -0.10 3 9 -0.05 0.00 -0.02 -0.03 -0.07 -0.01 0.04 -0.04 0.01 4 8 0.05 0.04 0.04 -0.01 -0.04 -0.00 -0.08 -0.03 -0.06 5 7 0.01 0.04 -0.01 -0.07 -0.04 -0.02 -0.04 -0.01 -0.04 6 7 -0.06 0.20 0.12 -0.12 0.09 0.08 -0.07 -0.02 -0.01 7 7 0.06 -0.08 -0.17 -0.06 -0.09 -0.12 -0.04 0.02 0.05 8 7 -0.02 -0.13 -0.03 -0.01 -0.01 -0.01 0.03 -0.06 -0.06 9 7 0.12 0.30 0.07 -0.04 -0.14 -0.05 -0.08 0.04 0.24 10 6 -0.03 0.12 0.02 -0.11 0.06 0.01 -0.06 -0.00 0.04 11 6 0.08 -0.13 -0.19 -0.04 -0.15 -0.14 -0.02 0.02 -0.00 12 6 0.02 0.02 0.02 -0.05 -0.08 0.00 -0.05 0.01 -0.07 13 6 0.03 0.02 0.03 -0.02 -0.07 -0.01 -0.07 -0.00 -0.05 14 6 0.04 -0.01 0.00 -0.01 -0.09 -0.03 -0.09 0.05 0.01 15 6 0.09 -0.01 0.01 0.05 -0.11 -0.01 -0.25 0.10 -0.05 16 6 0.02 -0.01 -0.00 -0.02 -0.06 -0.02 0.01 -0.01 0.01 17 6 -0.02 0.01 -0.01 0.02 0.06 0.02 0.11 -0.02 0.03 18 6 -0.05 -0.12 -0.03 0.01 0.05 0.02 0.09 -0.06 -0.04 19 6 0.04 0.12 0.03 -0.01 -0.05 -0.02 -0.01 -0.01 0.13 20 6 -0.08 -0.19 -0.04 0.03 0.09 0.02 0.09 -0.07 -0.04 21 6 -0.09 -0.19 -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 -0.07 -0.00 0.02 0.04 -0.00 0.04 -0.04 0.05 24 6 -0.05 -0.13 -0.01 0.03 0.09 0.00 0.09 -0.07 0.06 25 6 -0.08 -0.19 -0.03 0.04 0.11 0.01 0.11 -0.08 0.01 26 6 0.01 0.02 0.02 -0.01 -0.04 0.00 -0.05 -0.01 -0.06 27 6 -0.00 0.01 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 0.02 0.02 0.10 0.15 0.07 0.09 0.07 -0.02 30 6 -0.02 0.03 0.05 0.12 0.19 0.09 0.08 0.10 -0.05 31 6 0.01 0.02 0.04 0.06 0.08 0.05 0.01 0.05 -0.07 32 1 -0.07 0.21 0.08 -0.14 0.14 0.07 -0.08 -0.01 0.07 33 1 0.14 -0.27 -0.32 0.01 -0.27 -0.24 -0.00 0.03 -0.01 34 1 0.02 -0.02 -0.00 -0.02 -0.05 -0.01 -0.08 -0.04 -0.07 35 1 0.04 -0.03 -0.02 -0.01 -0.11 -0.07 -0.08 0.10 0.12 36 1 -0.03 0.06 -0.00 0.03 0.10 0.04 0.15 -0.01 0.06 37 1 -0.10 -0.21 -0.05 0.03 0.06 0.03 0.04 -0.05 -0.08 38 1 -0.06 -0.09 -0.02 0.02 0.02 0.01 -0.02 -0.02 -0.01 39 1 -0.04 -0.10 0.00 0.03 0.09 -0.00 0.10 -0.07 0.10 40 1 -0.08 -0.21 -0.03 0.04 0.13 0.02 0.15 -0.09 0.02 41 1 0.00 0.00 -0.01 -0.09 -0.19 -0.06 -0.08 -0.08 -0.03 42 1 -0.05 0.02 0.02 0.14 0.23 0.10 0.15 0.11 -0.00 43 1 -0.02 0.03 0.06 0.19 0.31 0.14 0.13 0.15 -0.06 44 1 -0.01 -0.00 0.04 -0.08 -0.10 0.04 -0.03 0.02 -0.09 45 1 0.06 0.02 0.03 0.00 -0.09 0.00 -0.08 0.02 -0.07 46 1 0.10 0.01 0.03 0.05 -0.10 0.04 -0.26 0.05 -0.19 47 1 0.10 -0.03 -0.01 0.05 -0.12 -0.04 -0.26 0.13 0.01 48 1 0.11 -0.02 0.01 0.09 -0.13 -0.02 -0.35 0.16 -0.04 10 11 12 A A A Frequencies -- 92.9309 109.1728 143.0029 Red. masses -- 5.3217 5.8061 5.7976 Frc consts -- 0.0271 0.0408 0.0699 IR Inten -- 0.0660 0.1805 4.9369 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 -0.10 0.03 -0.01 0.00 -0.09 0.04 0.07 -0.01 3 9 0.00 0.08 -0.06 -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 0.09 -0.04 -0.06 -0.04 8 7 -0.02 0.03 0.02 0.03 0.11 0.12 0.05 -0.08 -0.00 9 7 0.01 -0.02 -0.05 0.17 0.07 -0.08 0.24 -0.07 -0.22 10 6 -0.02 0.24 0.16 -0.02 -0.03 0.03 -0.03 -0.03 -0.03 11 6 0.09 -0.04 -0.05 0.03 0.08 0.01 -0.06 -0.03 0.01 12 6 0.14 -0.09 -0.03 -0.02 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 -0.00 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 -0.02 0.02 0.01 -0.08 -0.06 0.07 -0.02 -0.01 0.14 26 6 0.02 -0.08 -0.03 -0.03 -0.04 -0.09 0.02 0.04 -0.01 27 6 0.02 -0.04 -0.05 -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 -0.05 31 6 0.00 -0.07 0.00 0.01 0.03 -0.07 0.02 0.03 -0.02 32 1 -0.08 0.40 0.27 -0.04 -0.08 0.07 -0.01 -0.04 -0.06 33 1 0.12 -0.16 -0.15 0.06 0.14 0.01 -0.07 -0.04 0.01 34 1 -0.01 -0.14 -0.06 0.06 0.11 -0.00 0.03 -0.01 -0.04 35 1 0.02 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 -0.08 -0.08 -0.12 -0.12 0.04 0.07 0.00 42 1 -0.04 0.06 0.01 0.14 0.24 0.01 -0.05 -0.10 -0.07 43 1 -0.04 -0.03 0.05 0.13 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 -0.13 -0.02 -0.07 0.02 46 1 -0.26 -0.06 -0.05 0.07 -0.08 0.24 -0.09 0.11 -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 0.06 0.01 0.09 -0.21 0.13 -0.30 0.28 -0.13 13 14 15 A A A Frequencies -- 155.8619 163.0061 176.9110 Red. masses -- 8.2826 7.9270 7.4508 Frc consts -- 0.1185 0.1241 0.1374 IR Inten -- 8.1057 1.0971 2.0700 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 -0.20 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 -0.02 -0.07 0.15 -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 0.02 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 -0.01 12 6 -0.01 -0.09 0.04 0.02 0.02 -0.05 0.09 -0.05 0.07 13 6 -0.01 -0.03 -0.03 -0.04 0.01 -0.03 -0.08 0.01 -0.00 14 6 -0.02 -0.01 -0.01 -0.01 -0.03 0.02 -0.03 -0.05 -0.04 15 6 -0.03 -0.08 0.08 0.10 -0.11 0.12 0.16 -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 0.08 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 -0.03 -0.13 0.06 0.10 28 6 0.01 -0.00 -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 0.22 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 0.09 -0.02 -0.07 0.06 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 -0.02 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 0.19 45 1 0.05 -0.16 0.02 0.03 0.03 -0.04 0.20 -0.09 0.07 46 1 -0.09 -0.14 0.21 0.08 -0.09 0.29 0.22 0.05 -0.02 47 1 -0.09 0.00 0.05 0.08 -0.10 0.08 0.22 -0.16 -0.10 48 1 0.10 -0.16 0.06 0.23 -0.21 0.09 0.17 -0.05 -0.05 16 17 18 A A A Frequencies -- 191.8062 205.3237 222.8909 Red. masses -- 4.4949 3.4123 1.3619 Frc consts -- 0.0974 0.0848 0.0399 IR Inten -- 1.5508 6.0617 0.5618 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 0.01 -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 0.02 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 0.01 -0.01 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 -0.02 -0.02 0.12 0.05 0.06 -0.11 -0.01 0.01 -0.05 16 6 0.01 0.08 0.04 -0.01 -0.08 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 -0.04 0.03 -0.02 0.00 20 6 -0.02 -0.04 -0.00 -0.07 -0.01 0.10 -0.01 0.01 0.03 21 6 -0.00 -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 0.02 -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 0.02 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 -0.00 -0.00 -0.00 30 6 0.04 0.04 -0.07 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 0.01 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 -0.02 40 1 -0.01 -0.03 -0.00 -0.17 0.04 0.01 -0.02 0.02 0.02 41 1 0.06 0.14 -0.01 0.01 0.04 -0.02 0.02 0.03 0.01 42 1 0.02 -0.00 -0.08 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 0.27 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 0.19 -0.04 0.26 -0.19 0.08 -0.30 0.31 -0.43 48 1 0.28 -0.10 0.09 -0.33 0.17 -0.07 0.53 0.03 -0.05 19 20 21 A A A Frequencies -- 228.8798 257.6994 277.0733 Red. masses -- 6.7363 6.1351 7.6356 Frc consts -- 0.2079 0.2400 0.3454 IR Inten -- 2.2973 0.2340 1.0123 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 -0.10 -0.04 -0.12 -0.08 0.02 5 7 0.03 0.01 0.02 -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 0.16 -0.11 0.12 10 6 0.03 0.02 -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 -0.06 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 -0.07 -0.01 -0.01 0.03 -0.00 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 0.11 25 6 0.09 0.03 0.01 -0.00 -0.04 0.02 0.07 -0.06 0.07 26 6 0.08 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 0.06 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 0.10 -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 0.02 0.02 0.02 39 1 0.02 -0.07 0.12 0.02 -0.00 0.01 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 -0.02 -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 0.33 0.25 -0.12 0.11 0.09 -0.05 0.16 0.16 0.06 47 1 0.32 -0.22 -0.09 0.11 -0.15 0.16 0.15 0.01 -0.20 48 1 0.06 0.06 -0.06 -0.17 -0.09 0.01 0.27 0.08 -0.07 22 23 24 A A A Frequencies -- 291.4406 297.1574 302.0340 Red. masses -- 4.9189 5.3860 6.4342 Frc consts -- 0.2462 0.2802 0.3458 IR Inten -- 0.3711 0.7785 6.7535 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 0.01 0.01 -0.00 -0.01 -0.01 -0.04 0.04 -0.09 4 8 0.01 0.01 -0.01 -0.08 -0.10 -0.04 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 -0.03 -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 -0.09 -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 0.12 -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 0.03 0.02 0.05 20 6 -0.02 -0.09 -0.02 -0.01 -0.06 -0.04 0.01 -0.02 -0.03 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 0.13 0.04 0.03 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 0.01 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 0.11 -0.10 -0.08 -0.01 0.22 0.03 33 1 -0.03 -0.11 -0.04 0.05 0.19 0.07 -0.09 -0.27 -0.01 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 -0.04 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 -0.03 0.04 0.02 -0.02 0.04 40 1 -0.10 -0.21 -0.06 -0.03 -0.21 -0.02 0.04 -0.09 -0.00 41 1 -0.03 -0.06 -0.02 0.02 0.03 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 -0.02 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 -0.06 -0.04 -0.08 0.05 -0.15 -0.12 0.06 47 1 0.07 0.15 -0.44 -0.03 -0.16 0.30 -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 -- 322.1366 345.5038 384.8867 Red. masses -- 7.4008 8.7458 3.9138 Frc consts -- 0.4525 0.6151 0.3416 IR Inten -- 4.5060 5.6242 4.7389 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 0.02 -0.06 0.12 0.19 -0.21 0.28 -0.01 -0.06 -0.01 3 9 0.05 -0.09 0.13 0.08 -0.08 0.07 0.02 0.05 -0.02 4 8 0.32 0.25 -0.21 -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 -0.01 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 -0.03 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 0.00 -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 0.01 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 0.01 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 0.14 -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 -0.23 -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 0.16 0.13 36 1 0.02 0.08 0.08 0.03 -0.00 0.01 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 -0.06 0.01 -0.11 0.06 0.02 0.05 0.02 -0.00 41 1 -0.00 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 -0.00 44 1 -0.03 -0.10 0.07 0.06 0.29 0.07 -0.11 -0.12 0.39 45 1 0.12 -0.13 -0.03 -0.14 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 0.13 -0.09 0.02 0.09 0.06 0.16 28 29 30 A A A Frequencies -- 396.5009 403.7157 409.8454 Red. masses -- 4.2061 3.2519 5.3588 Frc consts -- 0.3896 0.3123 0.5303 IR Inten -- 4.8905 5.2961 6.6457 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 0.10 -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 -0.05 6 7 0.02 -0.02 0.03 -0.04 0.00 -0.04 -0.05 0.00 -0.04 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 -0.01 -0.02 0.02 -0.01 -0.03 0.01 11 6 -0.05 -0.05 0.03 0.04 0.05 -0.03 0.02 0.04 -0.03 12 6 -0.01 0.05 -0.12 0.02 -0.06 0.14 0.04 -0.08 0.09 13 6 0.05 -0.01 -0.00 -0.07 0.03 0.00 0.04 -0.03 0.04 14 6 0.03 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 -0.01 16 6 0.01 0.01 0.03 -0.01 -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 0.02 0.01 -0.01 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.03 -0.01 0.01 0.02 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 -0.01 -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 0.05 -0.08 0.09 -0.14 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 0.00 -0.10 31 6 -0.09 -0.16 -0.05 -0.08 -0.12 -0.05 0.01 -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 -0.06 -0.04 0.03 0.10 -0.01 -0.22 -0.08 0.21 35 1 0.06 0.14 0.10 -0.07 -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 0.00 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 -0.29 42 1 0.11 0.27 0.09 0.22 0.18 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 -0.01 44 1 0.13 0.09 -0.42 -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 -0.22 0.08 46 1 0.08 0.16 0.14 -0.02 -0.03 -0.01 -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 -- 417.9542 442.3668 470.2837 Red. masses -- 2.9492 5.5049 12.7708 Frc consts -- 0.3035 0.6347 1.6641 IR Inten -- 0.0477 1.4478 1.6218 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 0.01 2 9 0.00 -0.00 -0.00 0.02 -0.01 0.02 -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 0.02 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 -0.00 -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 -0.03 0.00 21 6 -0.09 -0.19 -0.03 0.07 0.01 -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 0.01 -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 0.01 0.01 34 1 -0.01 0.00 0.01 0.10 0.20 0.07 -0.21 -0.08 0.09 35 1 -0.00 -0.01 -0.00 -0.05 -0.18 0.13 0.02 0.02 -0.02 36 1 -0.00 0.02 0.00 -0.29 0.09 0.02 0.00 0.03 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 0.20 0.11 0.14 0.02 0.03 0.01 40 1 0.19 0.40 0.05 0.25 0.00 -0.07 0.01 0.01 0.00 41 1 0.00 0.00 -0.00 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 0.12 0.02 43 1 -0.00 0.00 0.00 0.06 0.07 -0.04 0.11 -0.04 -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 -0.01 0.02 0.14 -0.03 -0.01 -0.01 -0.00 34 35 36 A A A Frequencies -- 482.4664 488.5414 542.6217 Red. masses -- 5.2210 3.4607 7.4231 Frc consts -- 0.7160 0.4867 1.2877 IR Inten -- 3.7959 2.2242 8.7312 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 -0.01 0.01 -0.00 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 0.00 0.00 0.00 -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 -0.02 0.05 0.02 -0.00 0.03 9 7 -0.04 -0.10 -0.04 -0.02 -0.02 -0.02 0.21 -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 -0.00 0.00 -0.03 0.05 0.01 -0.02 0.03 0.04 13 6 -0.03 -0.01 0.01 0.02 0.03 0.03 -0.03 -0.00 0.05 14 6 0.00 -0.02 0.09 0.03 -0.03 -0.01 -0.03 -0.03 0.04 15 6 0.01 0.05 0.04 -0.02 -0.04 -0.01 -0.00 0.00 0.01 16 6 0.01 -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 0.02 -0.07 -0.02 0.06 18 6 -0.03 0.04 0.07 -0.02 0.01 0.05 -0.10 0.05 -0.04 19 6 0.08 0.28 0.08 0.00 0.08 0.03 0.16 -0.09 0.21 20 6 0.16 0.24 0.01 0.05 0.06 -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 -0.20 22 6 -0.08 -0.15 -0.05 -0.02 -0.04 -0.02 -0.06 0.05 -0.21 23 6 0.03 0.07 0.01 0.00 0.02 -0.00 0.06 -0.04 0.05 24 6 -0.04 -0.18 -0.02 0.00 -0.05 -0.01 -0.17 0.08 -0.04 25 6 0.08 0.02 -0.03 0.04 0.00 -0.02 -0.18 0.10 -0.08 26 6 -0.07 -0.08 -0.03 0.10 0.18 0.07 0.02 -0.02 0.04 27 6 0.03 0.07 0.02 -0.08 -0.13 -0.06 -0.01 0.01 -0.04 28 6 -0.00 -0.03 -0.02 0.04 0.07 0.02 -0.00 0.02 -0.05 29 6 -0.01 -0.04 -0.03 0.05 0.08 0.03 -0.02 0.02 -0.02 30 6 0.05 0.07 0.01 -0.08 -0.14 -0.06 0.02 -0.03 0.05 31 6 -0.06 -0.07 -0.03 0.11 0.19 0.07 0.03 -0.03 0.05 32 1 0.00 -0.00 -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 0.06 0.02 -0.02 -0.09 -0.07 0.21 0.24 0.11 35 1 -0.02 -0.02 0.14 0.01 -0.05 0.00 -0.05 -0.04 0.08 36 1 -0.15 -0.08 -0.05 -0.08 -0.02 -0.00 -0.07 -0.05 0.05 37 1 -0.04 -0.10 -0.09 -0.00 -0.02 -0.04 -0.06 0.07 -0.13 38 1 -0.21 -0.37 -0.08 -0.06 -0.10 -0.02 -0.23 0.14 -0.24 39 1 -0.13 -0.41 -0.02 -0.02 -0.12 0.01 -0.23 0.13 -0.22 40 1 0.03 -0.13 -0.04 0.03 -0.04 -0.02 -0.11 0.07 -0.07 41 1 0.10 0.21 0.08 -0.26 -0.44 -0.17 0.03 0.01 -0.10 42 1 -0.01 -0.03 -0.02 0.01 0.02 0.00 -0.09 0.07 -0.02 43 1 0.14 0.22 0.06 -0.28 -0.49 -0.19 -0.02 -0.04 0.12 44 1 -0.01 -0.01 0.03 0.03 0.07 -0.13 -0.01 0.04 0.00 45 1 0.02 -0.02 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 -0.06 0.01 0.02 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 -0.04 -0.01 0.02 0.04 0.02 37 38 39 A A A Frequencies -- 550.0972 575.8803 578.9107 Red. masses -- 4.5080 7.0419 3.6225 Frc consts -- 0.8037 1.3760 0.7153 IR Inten -- 17.6435 2.0403 6.8086 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.03 0.01 -0.01 0.01 0.03 -0.02 -0.01 2 9 0.00 0.05 -0.11 -0.01 0.01 -0.01 -0.03 0.01 -0.06 3 9 0.08 -0.05 0.02 -0.00 -0.00 0.01 -0.01 -0.04 0.03 4 8 -0.05 0.04 -0.14 -0.01 0.01 0.01 -0.03 0.08 0.03 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 0.00 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 -0.00 0.01 9 7 -0.04 0.04 -0.03 0.09 0.01 -0.13 -0.03 -0.04 -0.02 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 -0.01 -0.02 0.04 -0.11 -0.11 13 6 -0.07 0.02 0.09 0.01 0.02 -0.03 -0.04 -0.04 -0.13 14 6 -0.09 -0.02 0.03 -0.01 0.04 -0.05 -0.08 0.04 -0.04 15 6 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 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 0.02 0.41 0.04 0.14 0.02 20 6 0.03 -0.02 0.03 -0.05 0.06 0.12 -0.02 -0.06 0.00 21 6 0.01 -0.03 0.04 -0.07 -0.01 0.09 0.03 0.04 0.02 22 6 0.02 0.00 0.05 0.14 -0.02 -0.18 -0.00 -0.03 0.00 23 6 -0.01 0.02 -0.01 0.13 0.03 -0.13 -0.04 -0.09 -0.02 24 6 0.04 -0.01 0.01 0.18 -0.04 -0.16 -0.00 -0.03 -0.01 25 6 0.03 -0.03 0.02 -0.06 -0.02 0.08 0.03 0.04 0.01 26 6 0.08 -0.07 0.11 0.03 0.00 -0.01 0.02 -0.11 -0.07 27 6 0.02 0.03 -0.10 0.02 -0.01 -0.00 0.05 -0.06 -0.03 28 6 -0.03 0.02 -0.13 -0.01 -0.01 -0.00 0.08 0.15 0.06 29 6 -0.08 0.07 -0.04 -0.01 0.01 0.02 -0.08 -0.03 0.05 30 6 0.04 -0.10 0.20 -0.01 -0.00 0.02 -0.03 0.00 0.09 31 6 0.08 -0.14 0.14 -0.00 -0.02 0.01 0.07 0.06 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 0.30 0.28 0.04 -0.06 -0.04 -0.03 0.06 0.37 0.19 35 1 -0.12 -0.05 0.05 -0.00 0.04 -0.05 -0.09 0.04 -0.03 36 1 0.02 -0.05 -0.05 0.02 -0.01 0.00 -0.03 0.09 0.04 37 1 0.00 -0.03 0.03 -0.06 -0.17 0.25 0.10 0.18 0.03 38 1 0.05 -0.01 0.05 0.27 -0.18 -0.16 0.07 0.08 0.02 39 1 0.05 -0.01 0.05 0.09 -0.07 -0.32 0.06 0.09 0.01 40 1 0.01 -0.03 0.01 -0.28 -0.02 0.04 0.09 0.19 0.03 41 1 0.14 0.08 -0.26 0.03 0.00 -0.01 -0.00 -0.18 -0.11 42 1 -0.28 0.25 -0.00 -0.01 0.03 0.03 -0.27 -0.25 -0.05 43 1 -0.05 -0.07 0.42 -0.01 0.01 0.04 -0.15 -0.16 0.08 44 1 -0.03 0.11 0.06 -0.00 -0.01 0.03 -0.03 -0.11 0.11 45 1 -0.06 0.16 0.13 0.04 -0.06 -0.03 0.16 -0.31 -0.16 46 1 0.02 0.05 0.05 0.00 0.02 0.04 0.05 0.12 0.10 47 1 0.02 -0.07 -0.05 0.01 -0.00 0.04 0.05 -0.05 -0.06 48 1 0.04 0.00 0.01 -0.00 -0.07 -0.02 0.08 -0.00 -0.01 40 41 42 A A A Frequencies -- 580.9299 592.9437 609.2275 Red. masses -- 3.9639 4.3525 1.2988 Frc consts -- 0.7882 0.9016 0.2840 IR Inten -- 12.1504 6.0343 194.1522 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 0.02 0.08 -0.04 0.01 -0.01 0.01 0.01 2 9 0.01 0.02 -0.01 -0.01 0.03 -0.05 -0.01 -0.00 0.02 3 9 0.02 0.02 0.02 0.01 -0.00 0.05 -0.00 0.01 0.00 4 8 -0.03 -0.02 -0.02 -0.05 0.03 0.01 -0.01 -0.06 0.01 5 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 6 7 -0.00 -0.03 -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 -0.03 0.01 0.02 -0.11 -0.05 0.05 0.01 -0.00 -0.01 9 7 -0.04 -0.07 -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 0.06 0.05 0.03 -0.02 -0.05 0.02 -0.02 -0.02 13 6 0.04 0.07 0.00 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 -0.03 -0.03 -0.01 0.01 0.01 16 6 0.02 0.10 -0.01 0.01 0.11 -0.02 -0.00 -0.06 -0.04 17 6 -0.01 0.04 0.05 -0.09 -0.01 0.09 0.01 -0.00 -0.00 18 6 -0.04 -0.07 0.00 -0.08 -0.03 0.07 0.00 0.00 -0.01 19 6 0.07 0.22 0.06 -0.04 -0.15 -0.08 -0.00 0.01 -0.00 20 6 -0.05 -0.10 -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 -0.16 -0.03 0.05 0.16 0.05 -0.00 -0.00 -0.00 24 6 -0.00 -0.04 -0.02 -0.02 0.01 0.03 0.00 -0.00 0.00 25 6 0.03 0.06 0.02 0.02 -0.04 -0.05 0.00 -0.00 0.00 26 6 0.07 0.09 0.03 0.11 0.04 -0.04 0.02 0.05 0.00 27 6 0.03 0.02 0.00 0.09 -0.03 -0.01 0.00 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 0.03 -0.04 0.03 0.09 0.02 0.02 0.01 30 6 -0.02 -0.02 0.01 -0.06 -0.01 0.07 -0.02 -0.00 -0.04 31 6 -0.05 -0.10 -0.02 -0.01 -0.05 0.02 -0.02 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 -0.01 -0.01 34 1 -0.14 -0.19 -0.12 -0.15 0.03 -0.01 0.34 0.76 0.49 35 1 0.06 0.00 -0.14 0.01 0.06 -0.16 -0.01 0.03 0.01 36 1 -0.03 0.10 0.06 -0.17 0.13 0.08 0.01 -0.03 -0.01 37 1 0.16 0.30 0.06 -0.11 -0.29 -0.11 0.01 0.00 0.01 38 1 0.12 0.16 0.02 -0.18 -0.25 0.01 0.01 0.00 0.01 39 1 0.10 0.17 0.00 -0.12 -0.26 0.06 0.01 0.00 0.01 40 1 0.14 0.32 0.05 -0.06 -0.31 -0.07 -0.00 0.01 0.00 41 1 0.11 0.15 0.05 0.14 0.04 -0.01 0.02 0.03 0.03 42 1 0.16 0.33 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 0.01 0.02 -0.06 44 1 0.00 0.07 0.03 -0.01 -0.01 0.10 0.02 -0.04 -0.05 45 1 -0.02 0.08 0.05 0.12 -0.18 -0.09 -0.01 0.00 -0.01 46 1 -0.05 -0.13 -0.08 -0.02 -0.02 0.03 0.01 0.04 0.07 47 1 -0.05 0.03 0.07 -0.01 0.02 0.09 0.00 0.00 0.04 48 1 -0.08 -0.14 -0.08 -0.03 -0.18 -0.08 0.00 -0.06 -0.01 43 44 45 A A A Frequencies -- 642.8731 650.8177 660.6877 Red. masses -- 3.4857 5.6031 4.7803 Frc consts -- 0.8488 1.3983 1.2294 IR Inten -- 10.4579 5.2721 8.5111 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.03 0.00 0.17 -0.03 -0.00 -0.08 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 -0.05 -0.03 -0.09 -0.04 -0.00 5 7 -0.01 0.02 0.02 -0.03 0.05 0.04 -0.05 0.10 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 -0.03 -0.01 -0.17 0.06 -0.02 0.05 -0.04 0.01 9 7 0.01 0.01 0.01 -0.03 0.02 -0.05 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 0.07 -0.03 0.06 0.10 -0.00 0.09 0.06 13 6 -0.01 -0.00 0.03 0.04 -0.02 0.10 0.06 0.12 -0.05 14 6 0.07 -0.05 -0.00 -0.07 0.09 -0.12 0.19 0.03 -0.04 15 6 0.00 -0.06 -0.08 -0.01 0.00 -0.01 0.02 -0.00 0.00 16 6 0.10 0.26 0.10 -0.15 0.02 -0.12 0.07 -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 -0.19 -0.08 -0.08 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 0.01 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 -0.04 0.05 -0.04 0.10 0.01 0.01 0.04 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 0.06 0.04 -0.03 -0.09 27 6 -0.05 -0.01 -0.01 -0.12 -0.00 0.00 0.06 -0.10 -0.03 28 6 0.04 0.08 0.02 0.08 0.15 0.05 0.09 0.14 0.07 29 6 0.00 -0.03 -0.04 0.03 -0.07 -0.11 -0.10 -0.07 0.06 30 6 0.05 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 0.21 0.37 0.24 0.24 0.13 0.09 -0.13 0.10 0.06 35 1 0.06 -0.09 -0.08 0.03 0.18 -0.21 0.14 -0.02 0.00 36 1 0.14 0.41 0.15 -0.20 0.04 0.02 0.04 -0.23 -0.06 37 1 -0.09 -0.09 0.02 0.10 -0.05 0.03 0.06 0.03 -0.04 38 1 -0.10 -0.21 -0.06 0.07 -0.03 0.11 0.02 0.09 0.04 39 1 -0.08 -0.21 -0.05 0.00 0.01 0.06 -0.02 0.11 0.00 40 1 -0.07 -0.09 0.03 0.04 -0.01 -0.04 0.01 0.05 -0.07 41 1 -0.07 -0.05 -0.03 -0.17 -0.08 -0.03 0.01 -0.18 -0.06 42 1 -0.06 -0.13 -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 0.14 0.05 44 1 -0.03 0.04 0.05 0.01 0.03 -0.09 -0.05 0.09 0.18 45 1 -0.03 0.09 0.08 -0.14 0.21 0.13 0.06 -0.05 0.02 46 1 -0.05 -0.17 -0.22 0.03 0.10 0.16 -0.09 -0.18 -0.07 47 1 -0.06 0.02 -0.11 0.04 -0.04 0.10 -0.08 0.20 0.22 48 1 -0.05 0.08 -0.04 0.00 -0.23 -0.08 -0.13 -0.12 -0.03 46 47 48 A A A Frequencies -- 667.6572 681.6454 705.1801 Red. masses -- 6.9089 3.7580 3.6620 Frc consts -- 1.8145 1.0288 1.0729 IR Inten -- 1.6215 36.1765 30.7587 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 -0.12 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 -0.16 7 7 -0.02 0.03 0.03 -0.01 0.13 0.10 0.11 -0.15 -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 -0.02 -0.09 0.18 0.17 11 6 0.02 -0.04 -0.04 0.11 -0.11 -0.11 -0.02 0.07 0.06 12 6 -0.00 0.02 0.01 -0.08 -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 -0.06 -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 0.00 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 0.00 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 0.04 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 -0.01 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 -0.00 -0.00 0.10 -0.09 -0.10 -0.30 0.54 0.54 33 1 0.08 -0.14 -0.14 0.32 -0.41 -0.44 -0.07 0.21 0.18 34 1 -0.03 -0.04 -0.02 -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 0.08 0.01 0.01 0.03 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 -0.25 -0.01 -0.03 0.01 -0.01 -0.02 0.00 39 1 0.27 -0.10 0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -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 -0.09 -0.06 -0.04 0.01 -0.02 44 1 -0.02 0.00 0.01 -0.13 -0.16 -0.06 -0.04 -0.04 -0.01 45 1 -0.02 -0.01 0.00 -0.14 -0.15 -0.07 -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 0.01 -0.03 -0.04 48 1 -0.01 -0.11 -0.02 0.09 0.13 0.05 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 715.4887 725.3037 740.3382 Red. masses -- 5.4533 5.5342 4.6672 Frc consts -- 1.6448 1.7153 1.5072 IR Inten -- 15.9402 22.7177 11.2817 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 0.02 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 0.02 -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 0.00 16 6 0.07 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 0.08 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 -0.08 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 -0.01 -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 0.08 0.07 -0.03 0.06 0.04 0.02 0.01 0.01 33 1 0.02 -0.03 -0.02 0.01 -0.07 -0.04 0.07 0.01 -0.02 34 1 -0.01 0.18 0.08 -0.25 -0.12 -0.11 -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 -0.37 -0.13 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 0.12 0.31 0.01 -0.11 -0.22 -0.03 -0.02 0.02 -0.01 39 1 0.17 0.28 0.06 -0.12 -0.22 -0.05 -0.00 0.01 -0.01 40 1 0.02 -0.02 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 -0.18 42 1 0.07 0.02 -0.10 0.08 0.00 -0.12 0.07 0.03 -0.02 43 1 0.13 -0.19 0.03 0.19 -0.21 0.06 0.26 0.30 0.12 44 1 -0.04 -0.04 0.05 -0.00 -0.03 0.08 -0.05 -0.18 -0.17 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 0.11 0.07 0.17 0.11 47 1 -0.04 0.08 0.01 -0.02 0.14 0.23 0.06 -0.18 -0.14 48 1 -0.05 0.02 -0.02 -0.05 -0.21 -0.05 0.10 0.03 0.01 52 53 54 A A A Frequencies -- 758.6723 779.4145 788.0411 Red. masses -- 2.3456 4.6061 5.9876 Frc consts -- 0.7955 1.6486 2.1908 IR Inten -- 6.7238 27.2826 35.7039 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 0.02 2 9 -0.01 0.00 0.00 -0.09 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 0.01 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 0.03 -0.03 0.02 -0.03 10 6 -0.00 -0.00 0.00 -0.09 -0.05 0.02 0.05 0.02 -0.02 11 6 -0.00 -0.00 -0.00 -0.07 -0.01 -0.05 0.04 0.00 0.03 12 6 0.02 0.00 -0.01 0.28 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 -0.20 -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 -0.03 0.03 -0.01 0.00 -0.03 0.00 -0.01 18 6 -0.02 -0.09 -0.03 0.04 -0.01 0.03 -0.02 0.03 -0.02 19 6 0.02 0.04 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 -0.06 -0.01 -0.05 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 0.08 0.01 0.00 -0.00 -0.04 -0.01 -0.00 0.05 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 -0.00 29 6 0.01 -0.00 -0.01 0.03 0.01 -0.05 0.07 0.03 -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 0.02 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 0.03 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 -0.22 -0.02 0.10 0.04 0.01 0.00 36 1 0.14 0.71 0.26 0.03 -0.02 -0.00 -0.00 0.04 0.01 37 1 -0.14 -0.30 -0.03 -0.05 0.06 -0.03 0.08 -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 -0.13 -0.27 -0.04 -0.03 0.05 -0.06 0.06 -0.02 0.07 41 1 0.01 -0.00 -0.01 0.18 -0.02 -0.11 0.47 -0.07 -0.29 42 1 0.01 -0.00 -0.01 0.08 -0.05 -0.07 0.19 -0.09 -0.16 43 1 0.02 -0.01 0.00 0.03 -0.02 -0.10 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 -0.17 0.05 0.15 46 1 -0.00 0.01 0.03 0.08 0.12 0.06 0.00 0.02 -0.00 47 1 0.00 0.02 0.03 0.07 -0.33 -0.28 -0.00 0.04 0.01 48 1 -0.00 -0.02 -0.00 0.13 -0.03 -0.05 0.00 0.08 0.04 55 56 57 A A A Frequencies -- 790.9769 803.7325 808.2974 Red. masses -- 5.7598 1.8733 3.0259 Frc consts -- 2.1232 0.7130 1.1648 IR Inten -- 4.0797 47.5471 15.6678 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 0.02 -0.01 0.01 0.07 -0.03 0.02 5 7 0.02 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 -0.03 0.00 0.01 0.00 0.00 0.01 0.01 0.00 8 7 0.06 0.00 -0.05 0.04 -0.04 0.01 0.15 -0.05 0.02 9 7 -0.11 0.07 -0.11 0.01 0.00 0.01 -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 -0.04 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 0.10 -0.04 0.04 -0.06 -0.12 0.11 -0.13 15 6 0.00 -0.02 0.02 -0.01 0.00 -0.02 -0.03 -0.02 -0.07 16 6 0.02 -0.01 0.03 0.06 0.01 -0.01 0.18 0.00 -0.02 17 6 -0.09 -0.01 -0.06 -0.05 -0.14 -0.05 -0.04 0.08 0.05 18 6 -0.08 0.10 -0.10 0.02 0.11 0.06 -0.05 -0.04 0.02 19 6 -0.09 0.05 -0.08 -0.00 -0.03 -0.00 -0.01 0.02 -0.01 20 6 -0.14 0.04 -0.12 -0.03 -0.07 -0.00 -0.00 0.06 -0.02 21 6 0.22 -0.07 -0.12 -0.00 0.02 -0.01 0.04 -0.02 -0.04 22 6 0.16 -0.08 -0.10 -0.03 -0.03 -0.01 0.04 0.02 -0.04 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 -0.06 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 -0.05 -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 -0.02 0.01 -0.00 31 6 -0.01 -0.03 -0.00 0.00 0.01 0.00 0.01 0.02 -0.00 32 1 -0.03 0.01 0.00 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 -0.04 -0.01 0.07 -0.15 -0.05 35 1 -0.06 -0.15 0.11 -0.02 0.09 0.01 -0.09 0.21 0.06 36 1 0.03 0.23 0.07 0.16 0.77 0.30 -0.12 -0.44 -0.13 37 1 0.32 -0.11 0.12 0.10 0.22 0.01 -0.02 -0.18 -0.03 38 1 0.03 -0.02 -0.13 -0.01 0.04 -0.01 -0.03 -0.01 -0.05 39 1 -0.11 0.04 0.06 0.04 0.04 0.01 -0.05 -0.03 0.01 40 1 0.23 -0.05 0.29 0.12 0.23 0.02 -0.02 -0.20 0.03 41 1 -0.08 -0.07 -0.02 -0.00 0.04 0.03 -0.00 0.10 0.08 42 1 0.01 0.05 0.02 -0.02 -0.02 -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 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.01 45 1 0.17 -0.03 -0.09 -0.04 0.03 0.03 -0.07 0.08 0.07 46 1 -0.01 -0.08 -0.14 0.02 0.09 0.13 0.07 0.24 0.31 47 1 -0.03 -0.02 -0.11 0.04 -0.05 0.03 0.10 -0.19 0.01 48 1 -0.01 0.21 0.09 0.04 -0.15 -0.07 0.13 -0.38 -0.17 58 59 60 A A A Frequencies -- 846.1387 870.1561 878.8241 Red. masses -- 1.4645 1.4739 2.8371 Frc consts -- 0.6178 0.6575 1.2910 IR Inten -- 49.4265 13.8227 22.7078 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 -0.02 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 0.14 -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 0.02 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 0.02 -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 0.01 -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 0.04 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 0.07 0.07 34 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.02 0.03 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 -0.05 0.11 0.30 -0.19 0.29 37 1 -0.00 -0.00 -0.00 0.30 0.55 0.07 -0.03 -0.21 -0.01 38 1 -0.00 -0.00 0.00 0.26 0.56 0.04 -0.14 -0.17 -0.13 39 1 0.00 -0.00 0.00 -0.16 -0.24 -0.04 0.11 0.52 0.02 40 1 -0.00 -0.00 -0.00 -0.13 -0.25 -0.01 0.16 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 0.56 0.22 0.00 0.00 0.00 -0.00 0.01 0.02 43 1 0.33 0.57 0.22 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 -- 887.8343 890.2837 904.9377 Red. masses -- 1.5009 1.8991 3.6970 Frc consts -- 0.6971 0.8869 1.7838 IR Inten -- 18.9977 26.8650 19.6438 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 0.00 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 -0.00 0.00 0.00 0.01 -0.01 -0.02 8 7 -0.00 -0.00 -0.00 0.03 0.02 -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 0.03 0.02 11 6 0.07 -0.12 -0.11 0.01 -0.01 -0.02 -0.02 0.03 0.07 12 6 -0.02 0.03 -0.00 0.00 0.00 -0.00 -0.15 0.17 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 0.00 0.02 -0.01 -0.01 -0.03 -0.01 0.02 17 6 -0.00 0.00 -0.02 -0.05 0.07 -0.05 -0.00 0.02 -0.05 18 6 0.00 0.01 -0.00 -0.05 -0.06 -0.05 0.00 -0.00 -0.01 19 6 0.00 0.00 0.00 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 20 6 -0.01 -0.01 -0.00 0.05 0.13 0.01 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 -0.03 -0.05 0.01 -0.00 -0.00 0.00 22 6 0.00 0.00 0.00 -0.02 -0.04 0.03 -0.00 -0.00 0.00 23 6 -0.00 -0.01 -0.00 0.03 0.08 0.01 0.00 0.00 0.00 24 6 0.01 0.01 0.00 -0.01 -0.10 -0.03 0.00 -0.00 -0.00 25 6 0.01 0.01 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 0.01 -0.01 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 0.01 -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 0.01 0.01 0.09 -0.09 -0.14 33 1 -0.35 0.62 0.63 -0.04 0.07 0.07 0.12 -0.26 -0.19 34 1 -0.02 0.01 0.02 -0.00 -0.02 -0.01 -0.10 0.05 0.09 35 1 -0.02 -0.02 0.02 -0.01 -0.01 0.03 -0.07 -0.06 0.08 36 1 -0.01 0.02 -0.01 -0.15 -0.06 -0.14 -0.03 0.04 -0.07 37 1 -0.01 -0.02 -0.00 0.10 0.24 0.03 0.01 0.01 -0.00 38 1 -0.01 -0.02 0.00 0.15 0.26 0.08 0.01 0.02 0.01 39 1 -0.03 -0.08 -0.01 0.31 0.55 0.09 0.00 -0.01 0.00 40 1 -0.03 -0.07 -0.01 0.24 0.47 0.03 0.00 -0.00 -0.00 41 1 -0.03 0.00 -0.00 -0.01 -0.02 -0.01 -0.13 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 -0.00 -0.00 0.00 -0.00 0.15 -0.06 -0.06 44 1 -0.05 0.02 0.07 0.00 -0.00 -0.00 -0.23 0.26 0.45 45 1 0.04 -0.04 -0.02 0.00 0.00 -0.00 0.18 -0.16 -0.03 46 1 0.01 0.02 -0.01 0.00 0.00 -0.00 0.05 0.10 -0.01 47 1 0.00 -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 0.19 0.09 64 65 66 A A A Frequencies -- 915.3386 919.8103 940.6499 Red. masses -- 1.3823 1.4103 5.0218 Frc consts -- 0.6823 0.7030 2.6180 IR Inten -- 27.2761 5.0523 4.2198 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 0.07 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 0.01 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 0.02 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 0.00 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 0.02 -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 0.44 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 0.02 0.04 0.03 43 1 -0.07 -0.14 -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 -0.04 0.32 0.17 67 68 69 A A A Frequencies -- 963.2886 968.3892 989.4627 Red. masses -- 2.1768 1.5047 6.7761 Frc consts -- 1.1901 0.8314 3.9086 IR Inten -- 16.0441 9.7820 15.2300 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 0.03 -0.01 -0.02 0.01 -0.00 -0.00 4 8 -0.05 0.04 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 0.02 -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 0.35 -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 -0.01 -0.00 -0.01 0.01 0.18 -0.04 0.14 12 6 0.07 -0.10 0.11 -0.03 0.03 -0.06 0.03 -0.00 0.01 13 6 0.03 0.00 0.02 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 -0.09 0.01 0.01 0.05 -0.01 -0.01 0.00 27 6 -0.01 0.04 -0.12 -0.02 -0.06 0.04 0.00 -0.00 0.02 28 6 0.03 -0.01 -0.03 -0.01 0.00 0.02 -0.00 0.00 0.00 29 6 0.05 0.00 0.14 0.04 0.11 -0.03 -0.00 0.00 -0.02 30 6 -0.00 -0.09 -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 -0.02 -0.08 0.03 0.01 0.03 -0.01 -0.39 -0.26 0.02 33 1 0.02 0.04 -0.01 -0.00 -0.02 0.00 -0.21 -0.40 0.29 34 1 -0.05 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 35 1 0.00 0.01 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 0.06 0.11 -0.15 0.11 0.19 0.17 -0.02 -0.04 0.02 42 1 -0.23 -0.39 -0.01 -0.28 -0.49 -0.26 0.01 0.03 -0.01 43 1 0.36 0.35 -0.03 0.23 0.53 0.29 -0.03 -0.02 0.02 44 1 0.23 -0.10 -0.37 -0.11 0.02 0.15 0.07 0.05 0.04 45 1 -0.33 0.24 0.16 0.13 -0.13 -0.08 -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 0.00 -0.03 -0.03 -0.00 -0.00 -0.01 0.01 -0.05 -0.03 48 1 0.01 0.01 0.00 -0.00 0.02 0.01 0.01 -0.03 -0.02 70 71 72 A A A Frequencies -- 1003.9535 1004.9204 1015.9916 Red. masses -- 1.8598 1.7477 1.3524 Frc consts -- 1.1045 1.0399 0.8225 IR Inten -- 1.5661 1.0951 0.5338 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.01 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 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.03 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.00 0.00 5 7 0.02 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 6 7 -0.01 -0.02 0.01 0.00 0.02 -0.01 -0.00 -0.00 -0.00 7 7 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 8 7 0.00 -0.01 0.01 0.00 0.00 -0.02 -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 -0.01 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 11 6 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 12 6 0.03 0.02 0.02 -0.03 -0.02 -0.02 0.00 0.00 0.00 13 6 -0.07 -0.06 -0.02 0.06 0.06 0.02 -0.00 -0.00 -0.00 14 6 -0.04 -0.07 -0.11 0.04 0.06 0.09 -0.00 -0.00 -0.01 15 6 0.04 0.09 0.08 -0.03 -0.08 -0.07 0.00 0.00 0.00 16 6 0.03 0.02 -0.04 -0.03 -0.01 0.03 0.00 -0.00 -0.00 17 6 0.01 -0.00 -0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 18 6 0.02 -0.01 0.04 -0.01 0.03 -0.03 -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 0.01 -0.03 0.02 -0.03 -0.01 -0.02 0.01 0.02 0.00 21 6 0.04 0.08 0.01 0.04 0.09 0.02 0.01 0.02 -0.00 22 6 -0.04 -0.08 -0.04 -0.05 -0.09 0.01 -0.01 -0.02 0.00 23 6 0.01 0.02 0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.00 24 6 -0.03 -0.00 0.01 0.02 -0.01 -0.01 0.05 0.10 0.01 25 6 0.00 0.01 0.00 0.00 0.01 -0.00 -0.06 -0.11 -0.01 26 6 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.01 -0.01 0.00 0.01 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 -0.01 -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 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.00 -0.00 0.00 33 1 -0.03 -0.01 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 34 1 0.06 -0.04 -0.00 -0.05 0.03 0.00 -0.01 0.00 -0.00 35 1 -0.13 -0.24 -0.26 0.11 0.20 0.21 -0.01 -0.01 -0.01 36 1 -0.06 0.01 -0.04 0.04 -0.02 0.04 -0.01 -0.01 -0.01 37 1 -0.23 -0.46 -0.06 -0.25 -0.51 -0.04 -0.04 -0.08 -0.02 38 1 0.23 0.51 0.02 0.26 0.54 0.09 0.03 0.08 0.01 39 1 0.02 0.10 0.02 0.05 0.04 0.00 -0.29 -0.59 -0.09 40 1 -0.05 -0.07 -0.01 -0.02 -0.05 -0.01 0.29 0.65 0.08 41 1 0.04 0.06 0.00 -0.03 -0.05 -0.00 -0.00 0.00 0.01 42 1 -0.02 -0.02 0.00 0.02 0.02 -0.00 -0.00 0.00 -0.00 43 1 0.02 0.02 -0.01 -0.02 -0.02 0.01 -0.00 -0.00 0.01 44 1 0.08 0.07 0.01 -0.07 -0.07 -0.01 0.01 0.00 -0.00 45 1 0.01 0.09 0.04 -0.01 -0.08 -0.04 -0.01 0.01 0.00 46 1 -0.04 -0.06 -0.06 0.04 0.05 0.04 -0.00 0.00 -0.00 47 1 -0.07 0.26 0.13 0.06 -0.22 -0.12 -0.00 0.01 0.00 48 1 -0.10 0.18 0.11 0.09 -0.14 -0.09 -0.00 0.01 0.01 73 74 75 A A A Frequencies -- 1035.0058 1045.8681 1047.7918 Red. masses -- 2.6019 2.0954 2.8884 Frc consts -- 1.6422 1.3505 1.8683 IR Inten -- 16.0454 25.1614 7.7875 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 -0.01 -0.02 14 6 -0.05 -0.01 -0.02 -0.11 0.07 0.02 -0.00 -0.01 -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 0.00 -0.00 0.01 17 6 -0.00 0.00 -0.00 -0.02 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 -0.00 0.00 0.01 -0.10 0.03 0.18 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 0.00 -0.00 -0.01 0.14 -0.05 -0.14 25 6 0.01 0.00 -0.01 -0.00 -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 0.03 -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 0.00 -0.05 0.04 0.00 -0.03 0.04 -0.01 -0.01 0.00 34 1 -0.21 0.10 0.04 0.09 -0.04 0.01 -0.01 -0.00 0.00 35 1 -0.17 -0.19 -0.07 -0.34 -0.30 -0.16 -0.02 -0.03 -0.01 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 -0.02 0.04 0.03 -0.45 38 1 0.01 -0.01 -0.02 -0.02 0.00 0.00 -0.38 0.17 0.14 39 1 -0.01 0.02 0.03 -0.00 -0.00 -0.02 0.07 0.06 -0.43 40 1 0.01 -0.02 -0.01 -0.01 0.01 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 0.06 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 -0.01 -0.01 0.04 44 1 0.18 0.03 -0.19 -0.10 -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 0.03 -0.03 -0.16 -0.15 -0.41 -0.20 -0.01 0.02 0.03 47 1 -0.04 -0.06 -0.20 -0.12 0.39 0.26 0.00 0.03 0.04 48 1 -0.00 0.30 0.15 -0.25 -0.16 -0.09 -0.00 -0.03 -0.01 76 77 78 A A A Frequencies -- 1063.1723 1080.5151 1105.4802 Red. masses -- 3.4604 2.1356 2.3047 Frc consts -- 2.3045 1.4690 1.6594 IR Inten -- 73.2523 31.1110 73.7986 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 -0.01 -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 -0.02 -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 0.03 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 0.08 -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 0.06 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 0.01 0.02 -0.01 -0.02 0.03 -0.04 -0.02 35 1 -0.14 -0.13 -0.07 0.04 0.03 -0.17 -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 0.09 -0.05 0.11 40 1 -0.05 0.01 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 -0.30 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 -0.03 0.07 -0.01 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 0.00 0.05 0.13 -0.08 -0.06 -0.01 -0.06 -0.03 46 1 0.01 -0.07 -0.15 0.09 0.05 -0.19 0.02 0.10 0.06 47 1 -0.04 -0.05 -0.16 -0.02 -0.22 -0.35 0.01 -0.04 -0.03 48 1 -0.01 0.21 0.11 0.07 0.44 0.23 0.04 0.06 0.04 79 80 81 A A A Frequencies -- 1126.4322 1140.2378 1153.5197 Red. masses -- 1.5977 2.2547 2.0547 Frc consts -- 1.1945 1.7272 1.6109 IR Inten -- 30.4879 17.3705 23.9205 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 -0.01 0.01 0.01 0.01 -0.06 0.03 -0.02 5 7 0.01 -0.01 0.00 0.00 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 -0.09 -0.02 0.12 17 6 -0.01 0.00 -0.00 0.01 0.01 -0.05 -0.01 0.02 -0.03 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 -0.04 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 0.02 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 -0.01 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 0.08 0.01 0.08 -0.02 0.00 -0.07 0.04 -0.01 35 1 0.02 -0.02 -0.08 0.11 0.30 -0.26 0.14 0.04 -0.42 36 1 -0.02 0.01 -0.01 0.30 -0.09 0.10 0.17 -0.07 0.05 37 1 -0.00 0.00 0.01 0.05 -0.04 0.14 0.14 -0.09 0.30 38 1 0.02 -0.01 0.01 -0.07 0.04 -0.01 -0.26 0.13 -0.08 39 1 0.01 -0.00 0.00 0.07 -0.05 0.12 0.16 -0.12 0.32 40 1 0.03 -0.02 0.00 -0.02 0.02 -0.04 -0.24 0.13 -0.10 41 1 -0.03 0.05 -0.09 -0.02 0.04 0.06 -0.06 -0.03 0.11 42 1 0.66 -0.37 -0.05 0.09 -0.06 -0.01 -0.25 0.14 0.02 43 1 -0.30 0.02 0.41 -0.06 0.00 0.11 0.13 0.00 -0.21 44 1 0.05 0.06 -0.01 0.08 0.13 0.06 -0.13 -0.13 -0.03 45 1 -0.10 -0.02 0.02 -0.03 0.03 0.03 0.11 0.06 0.03 46 1 -0.03 0.01 0.07 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 -0.02 0.00 48 1 -0.02 -0.12 -0.06 -0.10 0.31 0.15 0.02 0.01 0.01 82 83 84 A A A Frequencies -- 1156.6251 1171.1888 1188.7442 Red. masses -- 1.5420 1.7334 1.8519 Frc consts -- 1.2154 1.4009 1.5419 IR Inten -- 4.8899 82.1839 37.9316 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 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 -0.04 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 0.08 -0.04 0.09 12 6 -0.01 0.02 0.00 0.00 0.01 -0.03 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 0.00 -0.06 -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 0.03 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 0.02 -0.06 0.01 -0.00 0.00 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 0.05 -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 -0.03 0.04 0.49 -0.48 33 1 -0.03 -0.04 0.02 -0.12 -0.17 0.10 0.55 0.36 -0.06 34 1 -0.01 0.01 -0.01 0.22 -0.10 -0.02 0.01 -0.00 -0.00 35 1 0.08 0.06 -0.27 -0.03 -0.02 0.01 0.00 -0.00 -0.00 36 1 0.10 -0.02 0.04 0.03 -0.02 0.01 0.01 -0.00 0.00 37 1 -0.16 0.10 -0.28 -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 -0.38 -0.01 0.00 -0.01 -0.00 0.00 -0.00 40 1 0.47 -0.24 0.12 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 -0.03 -0.01 0.06 -0.28 -0.02 0.48 0.00 0.00 0.00 42 1 -0.13 0.08 0.01 0.16 -0.08 -0.04 0.00 -0.00 -0.00 43 1 0.07 0.00 -0.12 -0.22 -0.03 0.41 0.00 -0.00 -0.00 44 1 -0.06 -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 0.24 0.08 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 -0.01 0.00 0.00 -0.00 -0.00 -0.00 85 86 87 A A A Frequencies -- 1211.6281 1216.1335 1225.3863 Red. masses -- 2.5232 1.2107 1.7713 Frc consts -- 2.1825 1.0550 1.5671 IR Inten -- 16.2621 6.0323 110.4775 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 -0.03 0.02 0.00 0.00 -0.00 0.01 0.03 -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 -0.00 0.00 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 -0.01 -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 -0.03 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 0.03 -0.05 31 6 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.11 -0.06 -0.02 32 1 0.04 0.10 -0.07 -0.00 -0.01 0.00 -0.06 -0.12 0.09 33 1 -0.15 -0.17 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 -0.23 -0.04 0.40 0.01 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 0.01 -0.06 -0.10 0.09 -0.39 0.00 -0.00 0.00 38 1 0.04 -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 -0.05 0.02 0.00 -0.34 0.16 -0.02 -0.00 0.00 0.00 41 1 0.00 0.02 -0.01 -0.01 -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 -0.17 -0.09 0.01 0.01 0.01 0.11 0.20 0.10 45 1 0.13 0.26 0.16 -0.01 -0.02 -0.01 -0.14 -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 -0.16 -0.11 -0.06 0.01 0.01 0.00 -0.03 -0.03 -0.02 88 89 90 A A A Frequencies -- 1245.4240 1251.4510 1255.8692 Red. masses -- 3.1854 1.9658 2.0347 Frc consts -- 2.9111 1.8140 1.8908 IR Inten -- 22.9110 8.9805 32.1613 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 -0.06 -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 0.03 -0.09 0.06 -0.04 14 6 0.01 0.02 -0.02 -0.02 -0.02 0.02 0.05 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 0.09 -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 -0.02 -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 0.10 -0.06 0.10 0.02 -0.01 0.03 24 6 0.08 -0.04 0.06 -0.02 0.01 0.02 -0.02 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 -0.06 -0.07 -0.19 0.15 0.14 0.37 -0.29 33 1 -0.08 -0.08 0.03 0.20 0.19 -0.07 -0.39 -0.35 0.13 34 1 -0.02 -0.00 -0.01 0.07 -0.02 -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 -0.49 0.21 -0.23 0.49 -0.20 0.24 0.33 -0.13 0.17 37 1 -0.21 0.13 -0.28 -0.17 0.11 -0.40 -0.06 0.04 -0.18 38 1 0.07 -0.05 0.10 -0.10 0.06 -0.04 -0.06 0.04 -0.04 39 1 0.09 -0.05 0.06 -0.09 0.07 -0.21 -0.06 0.05 -0.13 40 1 -0.41 0.21 -0.17 -0.28 0.15 -0.08 -0.10 0.05 -0.02 41 1 -0.04 0.01 0.05 0.06 -0.01 -0.05 -0.06 0.03 0.02 42 1 -0.03 0.01 0.01 0.07 -0.03 -0.03 -0.17 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 0.09 0.08 -0.02 -0.10 -0.11 45 1 0.03 0.07 0.04 -0.02 -0.10 -0.05 -0.02 0.08 0.05 46 1 0.01 0.01 -0.02 -0.02 -0.03 0.01 0.02 0.07 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 -- 1267.4691 1281.5429 1327.7453 Red. masses -- 1.9357 1.6827 5.7138 Frc consts -- 1.8322 1.6283 5.9348 IR Inten -- 29.6157 55.4730 6.0182 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 -0.03 0.01 0.02 3 9 0.01 -0.00 -0.00 -0.02 0.01 0.00 0.06 -0.02 -0.04 4 8 -0.03 0.01 0.00 -0.03 0.01 -0.00 -0.02 0.00 0.01 5 7 0.11 0.01 0.04 0.06 -0.01 0.04 0.01 0.00 0.00 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 -0.00 0.00 8 7 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.02 -0.03 0.09 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 -0.00 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 -0.00 0.01 0.01 13 6 0.05 -0.02 0.05 0.09 -0.04 0.04 0.01 -0.01 0.01 14 6 -0.02 -0.00 -0.00 -0.06 -0.03 0.01 -0.00 0.01 -0.02 15 6 0.01 0.00 0.00 0.03 0.01 -0.00 -0.01 0.00 0.01 16 6 0.01 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.02 0.03 17 6 0.01 -0.00 0.00 0.02 -0.01 0.00 -0.11 0.02 0.02 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.05 0.07 -0.18 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 0.28 -0.11 -0.20 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.18 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.16 0.08 -0.02 23 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.11 -0.03 -0.18 24 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.02 -0.01 0.18 25 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.11 0.05 0.05 26 6 0.02 -0.00 -0.02 -0.05 0.03 -0.01 0.05 -0.00 -0.08 27 6 0.03 -0.02 0.01 -0.01 0.00 0.02 -0.04 0.01 0.04 28 6 -0.03 0.03 -0.02 0.06 -0.04 0.03 -0.14 0.06 0.05 29 6 0.01 0.01 -0.04 0.03 -0.03 0.02 -0.03 -0.00 0.05 30 6 -0.02 -0.00 0.04 0.03 -0.01 -0.02 0.06 -0.04 0.03 31 6 -0.10 0.03 0.07 0.02 0.03 -0.12 0.05 0.01 -0.09 32 1 0.13 0.37 -0.30 0.00 0.04 -0.04 -0.02 -0.02 0.01 33 1 -0.38 -0.27 0.07 -0.04 -0.00 -0.02 0.00 0.00 -0.00 34 1 0.23 -0.10 -0.02 0.07 -0.03 -0.01 0.25 -0.13 -0.02 35 1 -0.00 0.02 -0.00 0.06 0.13 0.03 -0.03 -0.03 -0.04 36 1 -0.03 0.01 -0.02 -0.05 0.02 -0.03 -0.03 -0.02 0.07 37 1 0.00 -0.00 0.01 0.00 -0.00 0.02 0.05 -0.06 0.30 38 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.08 -0.05 0.02 39 1 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.18 0.12 -0.28 40 1 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.43 0.20 0.00 41 1 -0.04 -0.03 0.12 0.21 0.01 -0.36 -0.02 0.02 -0.02 42 1 0.24 -0.12 -0.05 -0.42 0.22 0.05 0.06 -0.05 0.05 43 1 0.13 0.01 -0.23 -0.29 -0.04 0.55 0.08 -0.05 0.02 44 1 0.08 0.20 0.12 0.02 0.11 0.07 -0.03 -0.05 -0.03 45 1 -0.21 -0.34 -0.13 -0.08 -0.25 -0.09 0.01 -0.03 -0.00 46 1 -0.01 -0.02 -0.01 -0.03 -0.08 -0.01 0.01 0.01 -0.03 47 1 -0.00 0.01 0.01 -0.01 0.07 0.04 -0.00 -0.02 -0.03 48 1 -0.01 0.00 0.00 -0.06 -0.01 -0.00 0.01 -0.00 0.01 94 95 96 A A A Frequencies -- 1330.1810 1341.4270 1342.4489 Red. masses -- 6.7649 2.7398 3.3612 Frc consts -- 7.0523 2.9047 3.5689 IR Inten -- 19.4871 3.4089 44.1771 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 0.08 -0.02 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 -0.15 0.05 0.09 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.02 0.00 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 5 7 -0.04 -0.00 -0.02 -0.03 -0.01 -0.00 -0.14 -0.04 -0.03 6 7 -0.00 -0.01 0.01 -0.03 -0.02 -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 0.04 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 0.04 -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 -0.00 -0.06 0.01 0.05 0.04 0.00 0.02 0.00 14 6 0.02 0.03 -0.02 -0.09 -0.10 -0.04 -0.01 -0.02 -0.01 15 6 -0.01 -0.01 0.00 0.06 -0.00 0.02 0.01 0.00 0.01 16 6 -0.00 -0.01 0.02 0.02 0.01 -0.01 -0.00 0.00 0.00 17 6 -0.05 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.02 0.03 -0.07 -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 0.12 -0.05 -0.10 0.01 0.00 -0.03 -0.00 0.00 0.00 21 6 0.01 -0.01 0.08 0.00 -0.00 0.02 -0.00 0.00 -0.01 22 6 -0.08 0.04 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 23 6 0.06 -0.02 -0.09 0.03 -0.01 -0.04 -0.01 0.00 0.01 24 6 -0.01 -0.01 0.09 0.01 -0.01 0.02 -0.00 0.00 -0.00 25 6 -0.06 0.02 0.02 -0.03 0.01 -0.00 0.01 -0.00 0.00 26 6 -0.09 -0.03 0.22 -0.12 0.08 -0.04 0.07 -0.04 0.01 27 6 0.07 -0.03 -0.04 0.07 0.01 -0.12 -0.04 -0.00 0.07 28 6 0.36 -0.15 -0.14 0.02 -0.06 0.12 -0.03 0.04 -0.06 29 6 0.11 -0.02 -0.12 -0.12 0.07 -0.00 0.06 -0.04 0.01 30 6 -0.16 0.12 -0.06 0.06 0.00 -0.09 -0.02 -0.01 0.05 31 6 -0.15 0.01 0.20 0.06 -0.08 0.12 -0.03 0.04 -0.08 32 1 0.04 0.05 -0.03 0.09 0.11 -0.06 0.46 0.53 -0.28 33 1 -0.00 -0.00 0.01 0.03 0.02 -0.00 0.16 0.10 -0.01 34 1 -0.34 0.15 0.00 -0.14 0.07 0.02 0.02 -0.01 -0.00 35 1 -0.10 -0.12 -0.00 0.39 0.65 0.21 0.06 0.10 0.07 36 1 0.01 -0.01 0.04 0.01 -0.01 -0.00 -0.01 0.00 -0.00 37 1 0.02 -0.03 0.14 -0.02 0.01 -0.04 0.01 -0.00 0.01 38 1 0.05 -0.03 0.02 -0.03 0.01 0.01 0.01 -0.00 -0.00 39 1 -0.08 0.06 -0.13 0.02 -0.01 0.06 -0.00 0.00 -0.01 40 1 -0.19 0.08 0.00 0.06 -0.03 0.01 -0.02 0.01 -0.00 41 1 0.09 -0.03 -0.05 -0.07 -0.01 0.10 0.02 -0.00 -0.03 42 1 -0.28 0.21 -0.12 0.19 -0.10 -0.02 -0.07 0.03 0.02 43 1 -0.23 0.13 0.01 0.02 -0.00 -0.02 0.01 -0.01 0.00 44 1 0.06 0.07 0.04 0.09 0.13 0.08 0.26 0.29 0.10 45 1 -0.03 0.07 0.02 0.01 0.03 -0.01 -0.03 0.02 -0.00 46 1 0.02 0.03 -0.02 -0.03 -0.14 -0.04 -0.00 -0.02 -0.01 47 1 -0.00 -0.02 -0.01 -0.05 0.15 0.03 -0.01 0.02 0.00 48 1 0.04 0.02 0.01 -0.15 0.07 0.05 -0.02 0.01 0.01 97 98 99 A A A Frequencies -- 1346.1536 1351.7481 1377.3754 Red. masses -- 1.6430 2.1533 2.8201 Frc consts -- 1.7542 2.3182 3.1523 IR Inten -- 6.8588 23.6195 9.9108 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 -0.00 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 -0.06 -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 -0.01 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 0.00 -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 -0.02 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 0.08 0.01 -0.01 0.01 28 6 0.01 -0.01 0.01 -0.02 0.05 -0.11 -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 -0.05 -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 -0.15 0.07 0.01 0.02 -0.01 33 1 0.00 -0.00 0.00 -0.09 -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 0.08 0.06 0.35 0.64 0.36 0.14 -0.03 -0.46 36 1 -0.08 0.02 -0.02 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 0.43 -0.22 0.09 39 1 -0.13 0.12 -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 0.03 -0.03 41 1 -0.01 -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 0.02 0.01 0.02 -0.06 -0.05 0.01 45 1 0.00 0.00 -0.00 0.00 0.10 0.03 0.04 0.05 0.01 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 -0.07 0.16 0.01 0.05 -0.05 0.07 48 1 -0.02 0.02 0.01 -0.13 0.10 0.07 0.01 -0.05 -0.05 100 101 102 A A A Frequencies -- 1384.2683 1405.9946 1408.0136 Red. masses -- 2.6500 1.7378 1.5500 Frc consts -- 2.9918 2.0240 1.8105 IR Inten -- 1.1699 26.2554 16.8230 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 0.00 -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 -0.01 0.11 -0.03 -0.01 -0.03 0.03 0.01 0.04 6 7 -0.10 0.01 -0.07 0.01 0.00 0.01 -0.01 -0.00 -0.00 7 7 -0.15 -0.01 -0.08 0.01 0.01 0.00 -0.01 -0.01 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 -0.00 0.01 -0.01 12 6 -0.06 0.03 -0.01 0.05 0.09 0.05 -0.07 -0.11 -0.07 13 6 -0.04 -0.00 -0.00 -0.02 -0.03 -0.00 0.04 -0.00 0.02 14 6 0.01 0.00 -0.04 0.05 0.01 -0.12 0.04 0.03 -0.08 15 6 0.01 -0.01 0.01 0.01 -0.02 0.03 -0.00 0.00 0.03 16 6 -0.01 -0.00 0.02 -0.07 -0.00 0.07 -0.04 -0.01 0.05 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 -0.03 0.09 -0.01 -0.01 0.04 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 0.00 -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 0.02 -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 0.03 -0.02 0.03 0.01 -0.01 0.01 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 0.00 -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 0.02 -0.00 -0.01 0.02 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 0.06 0.09 -0.05 0.01 0.02 -0.01 -0.01 -0.03 0.02 33 1 0.22 0.12 0.00 -0.02 -0.03 0.01 0.02 0.04 -0.02 34 1 -0.21 0.10 0.01 0.25 -0.11 -0.00 0.05 -0.02 0.00 35 1 0.00 0.09 0.21 -0.19 -0.03 0.60 -0.26 -0.17 0.41 36 1 -0.02 0.01 0.00 0.10 -0.03 0.01 0.05 -0.01 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 0.14 -0.07 0.02 0.07 -0.03 0.01 39 1 0.00 -0.01 0.03 -0.01 0.01 -0.09 -0.00 0.01 -0.05 40 1 0.00 -0.01 0.00 0.03 -0.01 -0.01 0.02 -0.00 -0.01 41 1 0.00 -0.01 0.02 0.01 0.01 -0.02 -0.02 0.01 -0.01 42 1 0.04 -0.02 -0.00 -0.03 0.02 -0.00 -0.06 0.03 0.00 43 1 0.02 0.00 -0.04 -0.02 0.00 0.02 -0.03 0.00 0.03 44 1 -0.47 -0.57 -0.22 -0.10 -0.25 -0.26 0.18 0.37 0.30 45 1 0.24 0.12 0.06 -0.15 -0.44 -0.15 0.24 0.52 0.18 46 1 0.03 0.01 -0.04 0.08 0.04 -0.09 0.02 -0.02 -0.14 47 1 -0.04 0.05 -0.01 -0.08 0.09 -0.06 -0.01 -0.04 -0.12 48 1 -0.01 0.05 0.03 0.01 0.06 0.05 0.04 -0.06 0.01 103 104 105 A A A Frequencies -- 1426.3031 1439.8606 1460.9078 Red. masses -- 1.2383 4.1307 2.0148 Frc consts -- 1.4843 5.0457 2.5335 IR Inten -- 9.1470 29.7912 40.6678 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 0.13 -0.04 -0.03 -0.03 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 -0.19 0.09 0.02 0.03 -0.01 11 6 -0.01 -0.00 -0.01 0.26 0.03 0.12 -0.03 -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 0.01 0.02 0.02 -0.02 -0.03 0.08 -0.10 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 0.01 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 0.02 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 22 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 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 0.07 -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 -0.23 -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 0.00 -0.02 37 1 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.07 38 1 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.07 -0.03 -0.01 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.08 40 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.05 -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 0.15 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 0.15 0.10 46 1 0.23 0.38 0.39 0.02 0.04 0.09 -0.03 -0.03 0.11 47 1 -0.22 0.37 0.38 -0.02 0.05 0.07 0.01 -0.00 -0.01 48 1 0.00 0.52 0.12 -0.02 0.08 0.01 -0.11 0.03 -0.00 106 107 108 A A A Frequencies -- 1471.6558 1489.5117 1506.5547 Red. masses -- 3.1606 1.6268 1.2035 Frc consts -- 4.0331 2.1265 1.6095 IR Inten -- 20.1437 76.8149 21.6590 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 0.01 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 0.01 -0.01 -0.02 -0.02 0.05 -0.01 -0.01 0.05 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 -0.04 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 -0.12 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 0.08 -0.06 0.15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.10 -0.03 -0.10 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.13 0.07 -0.09 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 -0.08 0.04 -0.00 -0.05 27 6 -0.03 0.01 0.00 -0.05 0.03 -0.00 -0.03 0.02 -0.00 28 6 0.00 -0.02 0.04 -0.01 -0.03 0.09 -0.01 -0.02 0.05 29 6 0.02 -0.01 -0.02 0.05 -0.01 -0.04 0.03 -0.01 -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 0.05 -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 -0.01 0.01 34 1 0.13 -0.06 -0.00 -0.24 0.10 0.00 -0.20 0.11 0.01 35 1 0.02 0.02 0.02 -0.01 -0.01 0.01 -0.04 0.02 0.08 36 1 0.12 -0.04 0.05 -0.01 0.00 0.00 0.00 -0.00 0.01 37 1 0.04 -0.08 0.50 -0.00 0.00 -0.01 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 -0.07 -0.01 0.02 -0.03 42 1 -0.07 0.05 -0.02 -0.15 0.10 -0.03 -0.07 0.05 -0.02 43 1 -0.01 0.02 -0.03 -0.02 0.03 -0.04 -0.00 0.01 -0.03 44 1 0.01 -0.01 -0.05 -0.35 -0.27 0.54 0.12 0.09 -0.20 45 1 0.04 0.01 0.01 -0.53 0.23 -0.06 0.18 -0.16 -0.01 46 1 0.00 0.01 0.01 0.01 0.01 -0.04 -0.21 -0.29 -0.12 47 1 -0.01 0.01 -0.02 -0.01 0.01 -0.00 0.27 -0.26 0.49 48 1 -0.03 -0.00 0.00 0.03 -0.02 -0.00 0.44 0.27 0.06 109 110 111 A A A Frequencies -- 1508.0932 1513.2754 1522.7850 Red. masses -- 1.3098 1.1481 3.4165 Frc consts -- 1.7552 1.5491 4.6678 IR Inten -- 27.2977 48.8135 65.4435 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 0.01 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 -0.14 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 0.00 0.00 -0.02 -0.03 -0.02 0.02 0.01 0.01 -0.01 15 6 0.01 0.02 -0.04 -0.04 -0.01 0.02 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 -0.00 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 -0.01 -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 -0.02 0.00 0.03 0.02 -0.00 -0.02 27 6 0.03 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 28 6 0.01 0.02 -0.06 0.00 0.01 -0.03 -0.01 -0.00 0.02 29 6 -0.03 0.01 0.03 -0.02 0.00 0.01 0.01 -0.01 -0.00 30 6 0.03 -0.01 -0.02 0.01 -0.00 -0.01 -0.00 0.00 -0.01 31 6 -0.00 0.01 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.01 32 1 0.00 -0.01 0.01 -0.00 -0.02 0.02 -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 0.31 -0.15 -0.01 0.19 -0.09 -0.01 -0.22 0.10 0.00 35 1 0.00 0.04 0.08 0.07 0.09 -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 0.00 -0.00 0.00 40 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 41 1 0.02 -0.03 0.04 0.01 -0.01 0.01 -0.03 0.01 0.02 42 1 0.09 -0.06 0.03 0.04 -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 -0.18 -0.14 0.27 -0.08 -0.06 0.13 0.04 0.11 0.25 45 1 -0.26 0.23 0.02 -0.15 0.10 0.01 -0.58 -0.24 -0.11 46 1 -0.28 -0.32 0.26 0.19 0.15 -0.53 -0.03 -0.01 0.10 47 1 0.27 -0.31 0.22 -0.11 0.20 0.31 0.01 -0.04 -0.10 48 1 -0.03 0.33 0.07 0.58 -0.16 -0.04 -0.13 0.01 0.00 112 113 114 A A A Frequencies -- 1547.1381 1556.3763 1585.1465 Red. masses -- 3.4880 3.6409 5.5431 Frc consts -- 4.9191 5.1962 8.2062 IR Inten -- 2.6991 282.8381 75.4525 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 0.06 -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 0.31 17 6 -0.18 0.04 0.01 0.00 -0.00 -0.00 -0.02 0.01 -0.00 18 6 0.22 -0.06 0.00 -0.01 0.00 0.00 -0.01 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 0.00 -0.00 -0.00 -0.11 0.05 0.03 26 6 -0.00 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 -0.08 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 33 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.01 -0.00 34 1 0.09 -0.04 0.00 0.03 -0.01 0.01 -0.09 0.05 -0.00 35 1 -0.01 -0.01 0.09 -0.07 -0.06 0.05 0.04 0.05 -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 0.09 -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 0.31 -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 0.01 -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 -- 1599.0403 1610.7035 1653.3929 Red. masses -- 4.4713 5.8935 7.4538 Frc consts -- 6.7360 9.0085 12.0054 IR Inten -- 96.2921 3.2083 0.7621 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 0.15 0.23 -0.15 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.27 0.19 -0.03 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 -0.02 -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 0.09 0.07 -0.04 0.06 17 6 0.00 -0.00 -0.00 -0.28 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 0.02 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 -0.00 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 -0.11 0.06 -0.04 -0.21 0.13 -0.21 41 1 0.01 -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 0.01 -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 -0.01 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 -- 1688.1458 1703.4094 1715.1337 Red. masses -- 7.7163 6.1216 8.1831 Frc consts -- 12.9562 10.4653 14.1829 IR Inten -- 12.3407 85.8084 3.6095 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 0.01 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 -0.01 -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 0.05 -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 0.17 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 -0.28 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 0.07 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 -0.01 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 -0.04 -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 0.03 -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 -- 2402.8253 3089.4286 3135.3191 Red. masses -- 12.6868 1.0353 1.0822 Frc consts -- 43.1565 5.8218 6.2680 IR Inten -- 157.7363 21.1341 0.5074 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 -0.00 0.00 0.72 -0.53 0.21 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 -0.07 0.22 46 1 0.00 -0.00 0.00 -0.45 0.30 -0.09 -0.09 0.06 -0.02 47 1 -0.00 -0.00 -0.00 0.51 0.34 -0.11 -0.06 -0.04 0.01 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 -- 3139.0948 3168.9377 3180.7760 Red. masses -- 1.0630 1.1038 1.1041 Frc consts -- 6.1714 6.5307 6.5816 IR Inten -- 12.7301 27.1141 16.8638 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 -0.26 0.20 -0.08 0.05 -0.04 0.01 0.11 -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 -0.18 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 0.20 -0.16 0.05 0.64 -0.44 0.12 47 1 0.02 0.02 -0.01 0.62 0.41 -0.13 0.13 0.10 -0.04 48 1 -0.00 -0.01 0.02 -0.02 0.17 -0.57 -0.01 -0.17 0.55 127 128 129 A A A Frequencies -- 3199.8871 3231.9859 3238.9937 Red. masses -- 1.1080 1.0895 1.0907 Frc consts -- 6.6844 6.7050 6.7421 IR Inten -- 2.5034 5.5480 2.0734 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 -0.00 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 0.72 -0.32 -0.32 -0.04 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.09 -0.02 0.50 0.01 0.00 -0.05 39 1 0.00 -0.00 -0.00 0.05 -0.02 -0.02 0.77 -0.33 -0.33 40 1 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.08 -0.02 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 0.53 -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 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3246.0243 3247.5275 3255.7440 Red. masses -- 1.0903 1.0964 1.0953 Frc consts -- 6.7683 6.8130 6.8401 IR Inten -- 1.5105 4.1066 0.9184 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 -0.01 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.01 0.00 -0.08 -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 0.00 -0.02 -0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.43 0.19 0.19 0.04 -0.02 -0.02 38 1 0.00 0.00 -0.00 -0.15 -0.03 0.84 0.01 0.00 -0.08 39 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.36 0.15 0.15 40 1 -0.00 0.00 0.00 -0.02 -0.00 0.09 -0.16 -0.04 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 0.58 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.57 0.45 -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 -- 3257.7671 3276.2129 3287.1427 Red. masses -- 1.0974 1.0920 1.0974 Frc consts -- 6.8622 6.9061 6.9863 IR Inten -- 0.1133 8.9851 5.7419 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 -0.03 -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 0.86 0.05 0.45 33 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.12 -0.08 0.15 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 0.72 -0.57 0.40 -0.00 0.00 -0.00 42 1 -0.08 -0.24 0.74 -0.00 -0.01 0.02 0.00 0.00 -0.00 43 1 0.45 -0.35 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 -- 3296.6115 3305.2736 3616.9166 Red. masses -- 1.1011 1.0959 1.0670 Frc consts -- 7.0507 7.0542 8.2241 IR Inten -- 0.5627 10.1005 714.2362 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 -0.06 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 -0.18 -0.01 -0.10 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.58 -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 -0.12 -0.46 0.88 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 -- 7841.51561******************** X 0.08209 0.96424 -0.25202 Y -0.51067 0.25784 0.82020 Z 0.85585 0.06137 0.51357 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01105 0.00348 0.00314 Rotational constants (GHZ): 0.23015 0.07244 0.06546 Zero-point vibrational energy 953947.8 (Joules/Mol) 227.99899 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.49 35.73 42.32 49.28 53.37 (Kelvin) 70.40 89.36 100.48 112.73 133.71 157.08 205.75 224.25 234.53 254.54 275.97 295.41 320.69 329.31 370.77 398.65 419.32 427.54 434.56 463.48 497.10 553.77 570.48 580.86 589.68 601.34 636.47 676.63 694.16 702.90 780.71 791.47 828.56 832.92 835.83 853.11 876.54 924.95 936.38 950.58 960.61 980.74 1014.60 1029.43 1043.55 1065.18 1091.56 1121.40 1133.82 1138.04 1156.39 1162.96 1217.40 1251.96 1264.43 1277.40 1280.92 1302.00 1316.97 1323.40 1353.39 1385.96 1393.30 1423.62 1444.47 1445.86 1461.79 1489.14 1504.77 1507.54 1529.67 1554.62 1590.54 1620.68 1640.55 1659.66 1664.13 1685.08 1710.34 1743.26 1749.74 1763.06 1791.89 1800.56 1806.92 1823.61 1843.85 1910.33 1913.83 1930.01 1931.48 1936.81 1944.86 1981.74 1991.65 2022.91 2025.82 2052.13 2071.64 2101.92 2117.38 2143.08 2167.60 2169.81 2177.27 2190.95 2225.99 2239.28 2280.67 2300.66 2317.44 2378.86 2428.87 2450.83 2467.69 3457.13 4445.00 4511.02 4516.46 4559.39 4576.43 4603.92 4650.11 4660.19 4670.31 4672.47 4684.29 4687.20 4713.74 4729.47 4743.09 4755.55 5203.94 Zero-point correction= 0.363340 (Hartree/Particle) Thermal correction to Energy= 0.389493 Thermal correction to Enthalpy= 0.390437 Thermal correction to Gibbs Free Energy= 0.303690 Sum of electronic and zero-point Energies= -1794.412200 Sum of electronic and thermal Energies= -1794.386046 Sum of electronic and thermal Enthalpies= -1794.385102 Sum of electronic and thermal Free Energies= -1794.471849 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.411 100.104 182.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.930 Vibrational 242.633 94.142 101.531 Vibration 1 0.593 1.986 7.214 Vibration 2 0.593 1.985 6.205 Vibration 3 0.593 1.984 5.868 Vibration 4 0.594 1.983 5.566 Vibration 5 0.594 1.982 5.409 Vibration 6 0.595 1.978 4.860 Vibration 7 0.597 1.972 4.389 Vibration 8 0.598 1.969 4.158 Vibration 9 0.600 1.964 3.932 Vibration 10 0.602 1.954 3.597 Vibration 11 0.606 1.942 3.284 Vibration 12 0.616 1.910 2.763 Vibration 13 0.620 1.896 2.599 Vibration 14 0.623 1.888 2.515 Vibration 15 0.628 1.871 2.361 Vibration 16 0.634 1.851 2.210 Vibration 17 0.640 1.832 2.085 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 1.466 Vibration 23 0.691 1.679 1.433 Vibration 24 0.694 1.670 1.406 Vibration 25 0.707 1.631 1.299 Vibration 26 0.724 1.584 1.187 Vibration 27 0.754 1.502 1.020 Vibration 28 0.763 1.478 0.976 Vibration 29 0.769 1.462 0.949 Vibration 30 0.774 1.449 0.927 Vibration 31 0.781 1.431 0.899 Vibration 32 0.802 1.378 0.819 Vibration 33 0.827 1.316 0.737 Vibration 34 0.839 1.289 0.703 Vibration 35 0.844 1.275 0.687 Vibration 36 0.898 1.156 0.560 Vibration 37 0.905 1.139 0.544 Vibration 38 0.932 1.083 0.493 Vibration 39 0.935 1.077 0.487 Vibration 40 0.938 1.073 0.484 Vibration 41 0.950 1.047 0.462 Vibration 42 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.205398-139 -139.687405 -321.642136 Total V=0 0.273542D+28 27.437024 63.176083 Vib (Bot) 0.217666-155 -155.662209 -358.425482 Vib (Bot) 1 0.138715D+02 1.142123 2.629835 Vib (Bot) 2 0.834040D+01 0.921187 2.121111 Vib (Bot) 3 0.703867D+01 0.847491 1.951420 Vib (Bot) 4 0.604285D+01 0.781242 1.798876 Vib (Bot) 5 0.557901D+01 0.746557 1.719011 Vib (Bot) 6 0.422555D+01 0.625884 1.441150 Vib (Bot) 7 0.332387D+01 0.521644 1.201129 Vib (Bot) 8 0.295312D+01 0.470281 1.082863 Vib (Bot) 9 0.262912D+01 0.419810 0.966648 Vib (Bot) 10 0.221130D+01 0.344648 0.793581 Vib (Bot) 11 0.187636D+01 0.273316 0.629333 Vib (Bot) 12 0.142074D+01 0.152513 0.351174 Vib (Bot) 13 0.129871D+01 0.113512 0.261371 Vib (Bot) 14 0.123908D+01 0.093098 0.214366 Vib (Bot) 15 0.113652D+01 0.055577 0.127971 Vib (Bot) 16 0.104276D+01 0.018185 0.041872 Vib (Bot) 17 0.969126D+00 -0.013620 -0.031360 Vib (Bot) 18 0.886364D+00 -0.052388 -0.120628 Vib (Bot) 19 0.860952D+00 -0.065021 -0.149717 Vib (Bot) 20 0.754563D+00 -0.122305 -0.281617 Vib (Bot) 21 0.694968D+00 -0.158035 -0.363889 Vib (Bot) 22 0.655648D+00 -0.183329 -0.422131 Vib (Bot) 23 0.641006D+00 -0.193138 -0.444716 Vib (Bot) 24 0.628930D+00 -0.201398 -0.463735 Vib (Bot) 25 0.582801D+00 -0.234479 -0.539909 Vib (Bot) 26 0.535552D+00 -0.271198 -0.624457 Vib (Bot) 27 0.468151D+00 -0.329614 -0.758964 Vib (Bot) 28 0.450671D+00 -0.346140 -0.797018 Vib (Bot) 29 0.440285D+00 -0.356266 -0.820333 Vib (Bot) 30 0.431730D+00 -0.364788 -0.839956 Vib (Bot) 31 0.420772D+00 -0.375954 -0.865665 Vib (Bot) 32 0.390049D+00 -0.408881 -0.941483 Vib (Bot) 33 0.358579D+00 -0.445416 -1.025607 Vib (Bot) 34 0.345915D+00 -0.461031 -1.061563 Vib (Bot) 35 0.339821D+00 -0.468750 -1.079336 Vib (Bot) 36 0.291256D+00 -0.535726 -1.233554 Vib (Bot) 37 0.285254D+00 -0.544768 -1.254374 Vib (Bot) 38 0.265698D+00 -0.575612 -1.325396 Vib (Bot) 39 0.263509D+00 -0.579205 -1.333668 Vib (Bot) 40 0.262062D+00 -0.581595 -1.339172 Vib (Bot) 41 0.253653D+00 -0.595760 -1.371787 Vib (Bot) 42 0.242767D+00 -0.614809 -1.415651 Vib (V=0) 0.289881D+12 11.462220 26.392737 Vib (V=0) 1 0.143805D+02 1.157774 2.665873 Vib (V=0) 2 0.885537D+01 0.947207 2.181024 Vib (V=0) 3 0.755641D+01 0.878315 2.022396 Vib (V=0) 4 0.656350D+01 0.817136 1.881524 Vib (V=0) 5 0.610137D+01 0.785427 1.808513 Vib (V=0) 6 0.475503D+01 0.677154 1.559204 Vib (V=0) 7 0.386126D+01 0.586729 1.350994 Vib (V=0) 8 0.349515D+01 0.543466 1.251377 Vib (V=0) 9 0.317624D+01 0.501913 1.155698 Vib (V=0) 10 0.276713D+01 0.442029 1.017809 Vib (V=0) 11 0.244184D+01 0.387716 0.892750 Vib (V=0) 12 0.200615D+01 0.302363 0.696218 Vib (V=0) 13 0.189163D+01 0.276837 0.637441 Vib (V=0) 14 0.183615D+01 0.263909 0.607673 Vib (V=0) 15 0.174164D+01 0.240959 0.554829 Vib (V=0) 16 0.165644D+01 0.219175 0.504670 Vib (V=0) 17 0.159051D+01 0.201536 0.464053 Vib (V=0) 18 0.151766D+01 0.181176 0.417173 Vib (V=0) 19 0.149561D+01 0.174818 0.402534 Vib (V=0) 20 0.140519D+01 0.147734 0.340171 Vib (V=0) 21 0.135614D+01 0.132306 0.304645 Vib (V=0) 22 0.132455D+01 0.122067 0.281069 Vib (V=0) 23 0.131295D+01 0.118248 0.272277 Vib (V=0) 24 0.130346D+01 0.115099 0.265025 Vib (V=0) 25 0.126789D+01 0.103082 0.237355 Vib (V=0) 26 0.123268D+01 0.090849 0.209188 Vib (V=0) 27 0.118496D+01 0.073702 0.169706 Vib (V=0) 28 0.117313D+01 0.069346 0.159676 Vib (V=0) 29 0.116622D+01 0.066781 0.153769 Vib (V=0) 30 0.116060D+01 0.064682 0.148936 Vib (V=0) 31 0.115349D+01 0.062014 0.142792 Vib (V=0) 32 0.113414D+01 0.054668 0.125878 Vib (V=0) 33 0.111529D+01 0.047387 0.109112 Vib (V=0) 34 0.110799D+01 0.044537 0.102551 Vib (V=0) 35 0.110455D+01 0.043185 0.099436 Vib (V=0) 36 0.107864D+01 0.032878 0.075705 Vib (V=0) 37 0.107565D+01 0.031670 0.072923 Vib (V=0) 38 0.106621D+01 0.027843 0.064112 Vib (V=0) 39 0.106519D+01 0.027426 0.063151 Vib (V=0) 40 0.106451D+01 0.027152 0.062519 Vib (V=0) 41 0.106066D+01 0.025576 0.058892 Vib (V=0) 42 0.105582D+01 0.023590 0.054318 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.262701D+08 7.419461 17.083941 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000000360 -0.000000015 2 9 0.000000281 0.000000830 0.000000462 3 9 -0.000000025 0.000000583 0.000000058 4 8 -0.000000067 0.000000016 -0.000000012 5 7 0.000000436 -0.000000164 0.000000532 6 7 0.000000292 -0.000000201 0.000000178 7 7 0.000000865 -0.000000053 0.000000635 8 7 -0.000000229 0.000000008 -0.000000172 9 7 -0.000000382 -0.000001721 -0.000000737 10 6 0.000000566 -0.000000647 0.000000539 11 6 0.000000374 -0.000000243 0.000000593 12 6 0.000000376 0.000000144 0.000000325 13 6 0.000000052 0.000000424 0.000000097 14 6 -0.000000060 0.000000444 0.000000046 15 6 -0.000000305 0.000000617 -0.000000172 16 6 -0.000000030 0.000000195 -0.000000014 17 6 -0.000000143 -0.000000013 -0.000000119 18 6 -0.000000137 -0.000000175 -0.000000284 19 6 -0.000000777 -0.000001201 -0.000001038 20 6 -0.000000240 -0.000000496 -0.000000377 21 6 -0.000000149 -0.000000712 -0.000000240 22 6 -0.000000010 -0.000001088 -0.000000548 23 6 -0.000000325 -0.000001131 -0.000000508 24 6 -0.000000462 -0.000000932 -0.000000360 25 6 -0.000000260 -0.000000677 -0.000000456 26 6 0.000000101 0.000000475 0.000000199 27 6 -0.000000028 0.000000460 0.000000122 28 6 0.000000008 0.000000642 0.000000217 29 6 0.000000166 0.000000907 0.000000304 30 6 0.000000231 0.000000965 0.000000419 31 6 0.000000262 0.000000707 0.000000414 32 1 0.000000580 -0.000000685 0.000000414 33 1 0.000000601 0.000000278 0.000000602 34 1 -0.000000075 -0.000000072 -0.000000116 35 1 0.000000021 0.000000643 0.000000158 36 1 -0.000000137 -0.000000074 -0.000000125 37 1 -0.000000153 -0.000000580 -0.000000242 38 1 -0.000000248 -0.000001115 -0.000000521 39 1 -0.000000520 -0.000000988 -0.000000700 40 1 -0.000000383 -0.000000466 -0.000000481 41 1 -0.000000082 0.000000252 -0.000000040 42 1 0.000000162 0.000001055 0.000000386 43 1 0.000000310 0.000001169 0.000000556 44 1 0.000000411 0.000000300 0.000000465 45 1 0.000000290 -0.000000001 0.000000236 46 1 -0.000000408 0.000000448 -0.000000312 47 1 -0.000000396 0.000000728 -0.000000251 48 1 -0.000000285 0.000000786 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001721 RMS 0.000000495 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000360 RMS 0.000000047 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 --- 0.00216 0.00249 0.00268 0.00354 0.00412 Eigenvalues --- 0.00778 0.00890 0.01042 0.01570 0.01593 Eigenvalues --- 0.01673 0.01721 0.01794 0.01817 0.01911 Eigenvalues --- 0.01957 0.02092 0.02272 0.02313 0.02416 Eigenvalues --- 0.02435 0.02474 0.02518 0.02623 0.02630 Eigenvalues --- 0.02761 0.02861 0.02967 0.02975 0.03357 Eigenvalues --- 0.03817 0.03842 0.03985 0.04397 0.04454 Eigenvalues --- 0.04686 0.04703 0.04939 0.05016 0.05281 Eigenvalues --- 0.05536 0.05990 0.06479 0.06700 0.07525 Eigenvalues --- 0.07877 0.08135 0.08247 0.08635 0.09827 Eigenvalues --- 0.10393 0.10718 0.11356 0.11550 0.11620 Eigenvalues --- 0.11818 0.12164 0.12166 0.12220 0.12541 Eigenvalues --- 0.12981 0.14155 0.15085 0.16016 0.16280 Eigenvalues --- 0.17175 0.17656 0.17882 0.18231 0.18708 Eigenvalues --- 0.18783 0.19284 0.19441 0.19773 0.19871 Eigenvalues --- 0.20088 0.20377 0.20805 0.21024 0.22405 Eigenvalues --- 0.22830 0.23130 0.23371 0.24651 0.25027 Eigenvalues --- 0.25861 0.27393 0.27521 0.27894 0.29268 Eigenvalues --- 0.30173 0.30596 0.30843 0.31665 0.34322 Eigenvalues --- 0.34840 0.35060 0.35232 0.35309 0.35394 Eigenvalues --- 0.35601 0.35895 0.36342 0.36805 0.36927 Eigenvalues --- 0.37122 0.37173 0.37325 0.37388 0.37476 Eigenvalues --- 0.37839 0.37921 0.38117 0.38426 0.38644 Eigenvalues --- 0.39470 0.39982 0.42044 0.43166 0.43969 Eigenvalues --- 0.44032 0.44566 0.45109 0.46524 0.48019 Eigenvalues --- 0.48319 0.48547 0.48918 0.49262 0.50014 Eigenvalues --- 0.51189 0.51679 0.53461 0.54372 0.54812 Eigenvalues --- 0.59604 0.63216 1.30547 Angle between quadratic step and forces= 74.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 -0.00000 0.00000 -0.00000 -0.00000 3.27892 R2 3.24783 0.00000 0.00000 0.00000 0.00000 3.24783 R3 2.56508 0.00000 0.00000 -0.00000 -0.00000 2.56508 R4 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R5 2.65794 0.00000 0.00000 -0.00000 -0.00000 2.65794 R6 1.84580 -0.00000 0.00000 0.00000 0.00000 1.84580 R7 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R8 2.53982 -0.00000 0.00000 -0.00000 -0.00000 2.53982 R9 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R10 2.48964 -0.00000 0.00000 -0.00000 -0.00000 2.48964 R11 2.56703 0.00000 0.00000 0.00000 0.00000 2.56703 R12 2.49234 0.00000 0.00000 0.00000 0.00000 2.49234 R13 2.45732 -0.00000 0.00000 -0.00000 -0.00000 2.45732 R14 2.61087 -0.00000 0.00000 -0.00000 -0.00000 2.61087 R15 2.18692 0.00000 0.00000 0.00000 0.00000 2.18692 R16 2.04275 0.00000 0.00000 -0.00000 -0.00000 2.04275 R17 2.04164 0.00000 0.00000 0.00000 0.00000 2.04164 R18 2.93246 -0.00000 0.00000 -0.00000 -0.00000 2.93246 R19 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R20 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R21 2.95424 0.00000 0.00000 0.00000 0.00000 2.95424 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90098 0.00000 0.00000 -0.00000 -0.00000 2.90098 R24 2.84757 -0.00000 0.00000 -0.00000 -0.00000 2.84757 R25 2.06326 0.00000 0.00000 -0.00000 -0.00000 2.06326 R26 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R27 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R28 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R29 2.57681 0.00000 0.00000 -0.00000 -0.00000 2.57681 R30 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R31 2.78478 0.00000 0.00000 -0.00000 -0.00000 2.78478 R32 2.71020 -0.00000 0.00000 -0.00000 -0.00000 2.71020 R33 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R34 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R35 2.61456 -0.00000 0.00000 0.00000 0.00000 2.61456 R36 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R37 2.64206 -0.00000 0.00000 -0.00000 -0.00000 2.64206 R38 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R39 2.64048 -0.00000 0.00000 -0.00000 -0.00000 2.64048 R40 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63143 -0.00000 0.00000 -0.00000 -0.00000 2.63143 R44 2.63178 -0.00000 0.00000 -0.00000 -0.00000 2.63178 R45 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R46 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R47 2.61348 0.00000 0.00000 0.00000 0.00000 2.61348 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61181 0.00000 0.00000 0.00000 0.00000 2.61181 R51 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 A1 1.56223 -0.00000 0.00000 -0.00000 -0.00000 1.56223 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11179 -0.00000 0.00000 -0.00000 -0.00000 2.11179 A5 2.26132 0.00000 0.00000 0.00000 0.00000 2.26132 A6 1.79111 0.00000 0.00000 0.00000 0.00000 1.79111 A7 1.78787 -0.00000 0.00000 -0.00000 -0.00000 1.78787 A8 1.96081 0.00000 0.00000 0.00000 0.00000 1.96081 A9 2.00683 -0.00000 0.00000 -0.00000 -0.00000 2.00683 A10 2.12449 0.00000 0.00000 0.00000 0.00000 2.12449 A11 2.15184 -0.00000 0.00000 -0.00000 -0.00000 2.15184 A12 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A13 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A17 1.85610 -0.00000 0.00000 -0.00000 -0.00000 1.85610 A18 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A19 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A20 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A21 1.91592 0.00000 0.00000 -0.00000 -0.00000 1.91592 A22 1.92458 -0.00000 0.00000 0.00000 0.00000 1.92458 A23 1.86918 0.00000 0.00000 -0.00000 -0.00000 1.86918 A24 1.91232 -0.00000 0.00000 -0.00000 -0.00000 1.91232 A25 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A26 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A27 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A28 1.93294 -0.00000 0.00000 -0.00000 -0.00000 1.93294 A29 1.88247 -0.00000 0.00000 0.00000 0.00000 1.88247 A30 1.90821 -0.00000 0.00000 0.00000 0.00000 1.90821 A31 1.90179 -0.00000 0.00000 0.00000 0.00000 1.90179 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92323 -0.00000 0.00000 -0.00000 -0.00000 1.92323 A34 1.92649 0.00000 0.00000 0.00000 0.00000 1.92649 A35 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A36 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A37 1.89518 -0.00000 0.00000 -0.00000 -0.00000 1.89518 A38 1.88832 -0.00000 0.00000 -0.00000 -0.00000 1.88832 A39 1.98318 0.00000 0.00000 0.00000 0.00000 1.98318 A40 2.14093 0.00000 0.00000 0.00000 0.00000 2.14093 A41 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A42 1.92825 -0.00000 0.00000 -0.00000 -0.00000 1.92825 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24489 0.00000 0.00000 -0.00000 -0.00000 2.24489 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A47 2.20663 0.00000 0.00000 -0.00000 -0.00000 2.20663 A48 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A49 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A50 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A51 2.10768 -0.00000 0.00000 -0.00000 -0.00000 2.10768 A52 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A53 2.07757 0.00000 0.00000 0.00000 0.00000 2.07758 A54 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A55 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A56 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A57 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A58 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A59 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A62 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A63 2.10723 -0.00000 0.00000 -0.00000 -0.00000 2.10723 A64 2.08354 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A65 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A67 2.13536 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A70 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A71 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A72 2.06857 0.00000 0.00000 -0.00000 -0.00000 2.06857 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A75 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 A76 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A77 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A78 2.07916 -0.00000 0.00000 -0.00000 -0.00000 2.07916 A79 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A80 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08123 A81 2.07825 -0.00000 0.00000 0.00000 0.00000 2.07825 A82 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14235 0.00000 0.00000 0.00000 0.00000 3.14235 D1 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D2 3.11358 0.00000 0.00000 0.00000 0.00000 3.11358 D3 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D4 -3.11407 0.00000 0.00000 0.00000 0.00000 -3.11407 D5 1.25993 -0.00000 0.00000 0.00000 0.00000 1.25993 D6 -0.84859 0.00000 0.00000 0.00000 0.00000 -0.84858 D7 -2.94678 -0.00000 0.00000 0.00000 0.00000 -2.94678 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 3.11698 0.00000 0.00000 -0.00000 -0.00000 3.11698 D10 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 D11 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D12 -3.11484 -0.00000 0.00000 0.00000 0.00000 -3.11484 D13 0.03518 -0.00000 0.00000 0.00000 0.00000 0.03518 D14 -1.56590 -0.00000 0.00000 -0.00001 -0.00001 -1.56591 D15 2.57480 -0.00000 0.00000 -0.00001 -0.00001 2.57479 D16 0.53459 -0.00000 0.00000 -0.00001 -0.00001 0.53458 D17 1.54401 -0.00000 0.00000 -0.00001 -0.00001 1.54400 D18 -0.59847 -0.00000 0.00000 -0.00001 -0.00001 -0.59848 D19 -2.63867 -0.00000 0.00000 -0.00001 -0.00001 -2.63868 D20 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D21 3.13438 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D23 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D24 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D25 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D26 -0.00713 -0.00000 0.00000 0.00000 0.00000 -0.00713 D27 -3.12025 -0.00000 0.00000 -0.00000 -0.00000 -3.12026 D28 0.01279 -0.00000 0.00000 -0.00000 -0.00000 0.01279 D29 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D30 0.91993 -0.00000 0.00000 -0.00001 -0.00001 0.91992 D31 3.03583 -0.00000 0.00000 -0.00001 -0.00001 3.03582 D32 -1.12894 -0.00000 0.00000 -0.00001 -0.00001 -1.12895 D33 3.04688 -0.00000 0.00000 -0.00001 -0.00001 3.04687 D34 -1.12040 -0.00000 0.00000 -0.00001 -0.00001 -1.12041 D35 0.99802 -0.00000 0.00000 -0.00001 -0.00001 0.99801 D36 -1.14583 -0.00000 0.00000 -0.00001 -0.00001 -1.14584 D37 0.97007 -0.00000 0.00000 -0.00001 -0.00001 0.97006 D38 3.08849 -0.00000 0.00000 -0.00001 -0.00001 3.08848 D39 -1.05190 -0.00000 0.00000 -0.00000 -0.00000 -1.05190 D40 1.07795 -0.00000 0.00000 -0.00000 -0.00000 1.07795 D41 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D42 3.12062 -0.00000 0.00000 -0.00000 -0.00000 3.12062 D43 -1.03271 -0.00000 0.00000 -0.00000 -0.00000 -1.03271 D44 1.03260 -0.00000 0.00000 -0.00000 -0.00000 1.03260 D45 1.01067 -0.00000 0.00000 -0.00000 -0.00000 1.01067 D46 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D47 -1.07735 -0.00000 0.00000 -0.00000 -0.00000 -1.07735 D48 -0.01145 -0.00000 0.00000 -0.00000 -0.00000 -0.01145 D49 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13674 D50 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 D51 -1.05884 0.00000 0.00000 -0.00000 -0.00000 -1.05884 D52 -2.10762 -0.00000 0.00000 -0.00000 -0.00000 -2.10762 D53 1.05027 -0.00000 0.00000 -0.00000 -0.00000 1.05027 D54 1.00238 -0.00000 0.00000 -0.00000 -0.00000 1.00238 D55 3.09682 -0.00000 0.00000 -0.00000 -0.00000 3.09682 D56 -1.09521 -0.00000 0.00000 -0.00000 -0.00000 -1.09521 D57 -1.14168 0.00000 0.00000 0.00000 0.00000 -1.14168 D58 0.95277 0.00000 0.00000 0.00000 0.00000 0.95277 D59 3.04392 0.00000 0.00000 0.00000 0.00000 3.04392 D60 3.07894 -0.00000 0.00000 -0.00000 -0.00000 3.07894 D61 -1.10980 -0.00000 0.00000 -0.00000 -0.00000 -1.10980 D62 0.98135 -0.00000 0.00000 -0.00000 -0.00000 0.98135 D63 2.38498 -0.00000 0.00000 -0.00001 -0.00001 2.38497 D64 -0.78760 -0.00000 0.00000 -0.00001 -0.00001 -0.78760 D65 -1.74570 -0.00000 0.00000 -0.00001 -0.00001 -1.74571 D66 1.36491 -0.00000 0.00000 -0.00001 -0.00001 1.36491 D67 0.32424 -0.00000 0.00000 -0.00001 -0.00001 0.32423 D68 -2.84834 -0.00000 0.00000 -0.00001 -0.00001 -2.84834 D69 -0.01243 0.00000 0.00000 0.00000 0.00000 -0.01243 D70 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D71 3.10653 -0.00000 0.00000 -0.00000 -0.00000 3.10653 D72 -0.02163 0.00000 0.00000 0.00000 0.00000 -0.02163 D73 2.84544 -0.00000 0.00000 -0.00002 -0.00002 2.84542 D74 -0.29822 -0.00000 0.00000 -0.00002 -0.00002 -0.29824 D75 -0.31025 -0.00000 0.00000 -0.00002 -0.00002 -0.31027 D76 2.82927 -0.00000 0.00000 -0.00002 -0.00002 2.82925 D77 3.12889 -0.00000 0.00000 -0.00000 -0.00000 3.12888 D78 -0.03060 -0.00000 0.00000 -0.00000 -0.00000 -0.03060 D79 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D80 3.11305 -0.00000 0.00000 -0.00000 -0.00000 3.11304 D81 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D82 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D83 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D84 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D85 0.00655 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D86 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D87 -3.11735 -0.00000 0.00000 0.00000 0.00000 -3.11735 D88 0.01518 0.00000 0.00000 0.00000 0.00000 0.01518 D89 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D92 -3.13175 0.00000 0.00000 0.00000 0.00000 -3.13175 D93 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D94 0.00256 0.00000 0.00000 0.00000 0.00000 0.00256 D95 -0.00392 0.00000 0.00000 -0.00000 -0.00000 -0.00392 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13435 0.00000 0.00000 -0.00000 -0.00000 -3.13435 D99 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D100 0.00407 0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.12619 0.00000 0.00000 0.00000 0.00000 -3.12619 D102 0.01442 -0.00000 0.00000 0.00000 0.00000 0.01442 D103 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D104 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D105 -0.01244 -0.00000 0.00000 -0.00000 -0.00000 -0.01244 D106 3.12601 -0.00000 0.00000 -0.00000 -0.00000 3.12601 D107 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D108 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D109 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D110 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D111 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D112 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D113 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D116 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D120 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D121 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D122 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D123 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D124 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 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=-5.385072D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7351 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7187 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3574 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3456 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4065 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9768 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3524 -DE/DX = 0.0 ! ! R8 R(5,11) 1.344 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4485 -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) 1.3189 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3004 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3816 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1573 -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) 1.5518 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0898 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0893 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5633 -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) 1.0918 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0912 -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) 1.4342 -DE/DX = 0.0 ! ! R33 R(20,21) 1.399 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3982 -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) 1.3981 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0837 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3973 -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) 1.383 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3891 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0831 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3821 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0833 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5089 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.8283 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4191 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9965 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5643 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.623 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4375 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3462 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9829 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7246 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2912 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5374 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9397 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5209 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7377 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7819 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3465 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3644 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7787 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6835 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.774 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2701 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.0961 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5676 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.648 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4513 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5655 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.7495 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8577 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3321 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9647 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2881 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.193 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3797 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7778 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6464 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5856 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.193 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6279 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6661 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.685 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4803 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8847 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6225 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0319 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5334 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4303 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0482 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9746 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9771 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7614 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1945 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0363 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7333 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3045 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9601 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9339 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0299 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0359 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7542 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9489 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2967 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7355 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.378 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8851 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6453 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3468 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0017 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8517 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7654 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3829 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5201 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8598 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6201 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1283 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.259 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6127 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1273 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.627 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2458 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0748 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.654 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2709 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9675 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0437 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0072 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.3952 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3962 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.423 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.1887 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.6202 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.838 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0732 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.5897 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1166 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6338 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.4671 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.0157 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.7202 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.5243 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.6294 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.4649 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.2905 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.1854 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0087 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5868 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0582 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6467 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1026 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5984 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4085 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7775 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7329 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9788 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.7074 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.9395 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.684 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.5731 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.1948 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.1817 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.6517 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.5805 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.957 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.2695 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.7621 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.9043 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.7982 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.1702 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.1634 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.9071 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.9387 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.7277 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6558 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7219 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3988 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6673 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.758 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.176 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4319 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4348 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.7511 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.4132 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.5897 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4037 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4102 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.5869 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.2272 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.6486 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.1264 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -100.0216 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.2034 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.577 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.198 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7121 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9425 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9909 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2395 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.0307 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.0879 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.7771 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.1042 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2719 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7532 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6106 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3643 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4539 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1159 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4299 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9997 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3754 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8561 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6113 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8695 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8566 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0466 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.374 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4359 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9657 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1469 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2245 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9566 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0174 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.585 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8008 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2331 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1176 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8264 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0031 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9409 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.7126 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1073 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8108 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0091 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9809 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0037 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0373 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9474 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9798 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0057 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0048 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9903 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.001 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9673 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9843 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0474 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8141 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0081 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2168 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9609 -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 0.441290D+01 0.112165D+02 0.374142D+02 x -0.426081D+01 -0.108299D+02 -0.361247D+02 y 0.208946D+00 0.531089D+00 0.177152D+01 z -0.112940D+01 -0.287065D+01 -0.957547D+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 0.339894D+03 0.503671D+02 0.560410D+02 aniso 0.247259D+03 0.366400D+02 0.407675D+02 xx 0.378975D+03 0.561583D+02 0.624846D+02 yx -0.629928D+02 -0.933457D+01 -0.103861D+02 yy 0.238943D+03 0.354077D+02 0.393964D+02 zx 0.369448D+02 0.547465D+01 0.609137D+01 zy -0.852810D+02 -0.126373D+02 -0.140609D+02 zz 0.401764D+03 0.595353D+02 0.662420D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.07754240 -15.34481090 2.91445617 9 -5.37648982 -20.51860194 3.24395810 9 1.90535628 -17.86017876 -3.44050838 8 -7.03639163 -16.35792782 -3.38554949 7 -7.97095058 -21.64907870 -3.51635528 7 -9.05939658 -21.26985078 -5.79729874 7 -6.15478167 -24.38344825 -6.03203318 7 -11.57245650 -14.47162792 -1.58228677 7 -19.75551261 -9.35761053 -12.29285999 6 -7.91102918 -22.94789030 -7.23387091 6 -6.24845294 -23.50638842 -3.70099164 6 -8.66240821 -20.12122418 -1.35295128 6 -7.01551257 -17.70849361 -1.09640879 6 -8.06112116 -16.02517784 1.09464218 6 -6.45785219 -13.63548642 1.46154186 6 -10.76313957 -15.27965947 0.59268230 6 -15.22833920 -14.20721895 0.76309877 6 -14.11173694 -13.86634222 -1.53405752 6 -18.80493328 -10.12425996 -10.47867801 6 -15.34110146 -12.91843386 -3.84601476 6 -17.97379640 -12.91447882 -4.08683855 6 -19.11727766 -11.99572706 -6.25115781 6 -17.62834243 -11.07314653 -8.22913834 6 -14.99636123 -11.08247370 -8.01765654 6 -13.87190268 -11.99974363 -5.84061569 6 -4.27956152 -18.45318533 -0.57674438 6 -2.36789039 -17.79820836 -2.26226075 6 0.09829731 -18.51953061 -1.77746832 6 0.77476056 -19.88825614 0.34368070 6 -1.11367976 -20.55429788 2.04092414 6 -3.57535678 -19.83147940 1.55179302 1 -8.36219720 -23.15384748 -9.21550159 1 -5.13914525 -24.15348423 -2.11385669 1 -8.71071270 -15.59684342 -3.54170539 1 -8.00887210 -17.14060398 2.82961369 1 -17.15525361 -13.82493645 1.31119150 1 -19.14685143 -13.66414633 -2.58430162 1 -21.15772415 -12.00337856 -6.42465730 1 -13.84472566 -10.36791367 -9.55308477 1 -11.83301850 -11.99709283 -5.66729394 1 -2.82050963 -16.72967408 -3.94407296 1 2.72847868 -20.41510628 0.65143359 1 -0.70382319 -21.62458785 3.73728506 1 -8.51466683 -21.27386123 0.34722628 1 -10.63380433 -19.59353882 -1.62264682 1 -6.38550376 -12.55088535 -0.29078590 1 -7.26835936 -12.44645644 2.94037879 1 -4.53158398 -14.12430055 2.01195286 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.441290D+01 0.112165D+02 0.374142D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.441290D+01 0.112165D+02 0.374142D+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 0.339894D+03 0.503671D+02 0.560410D+02 aniso 0.247259D+03 0.366400D+02 0.407675D+02 xx 0.386461D+03 0.572676D+02 0.637188D+02 yx -0.587813D+02 -0.871049D+01 -0.969173D+01 yy 0.226982D+03 0.336352D+02 0.374242D+02 zx 0.435339D+02 0.645106D+01 0.717777D+01 zy -0.732727D+02 -0.108579D+02 -0.120810D+02 zz 0.406239D+03 0.601985D+02 0.669798D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RCAM-B3LYP\6-31G(d,p)\C22H17F2 N5O1S1\JACOL\15-Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check G enChk RCAM-B3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,-2.9770164757, 7.9267472726,6.6715901847\F,-1.9954583747,10.8163100983,2.8218318442\F ,2.3617702229,9.3848251903,-0.0600569336\O,1.0852959069,8.420423627,4. 4635461971\N,1.1265974746,11.1941025395,5.091339191\N,2.1362753639,10. 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-0.7987409881,10.8871351621,0.8076215902\C,-0.8984664568,10.4456450847 ,2.1135218062\H,4.0141412572,11.8386363042,6.1007996944\H,0.8444431631 ,12.6066999017,3.5172651261\H,0.9220812777,7.9822297413,5.3211009336\H ,-2.2078211798,8.9708533186,4.1382952612\H,-2.7432323922,7.0051816314, 8.9341048298\H,-1.0275805388,6.7842783944,10.4752401557\H,0.6283774114 ,5.7720483194,11.9811729126\H,3.192640636,4.9706234693,8.627392474\H,1 .5129734177,5.9673219144,7.1140884552\H,1.9527810464,8.6840063228,2.39 44452396\H,0.4325079728,10.852804254,-0.9707909465\H,-1.588965901,11.5 028960843,0.3952834313\H,-0.9288351128,11.0822329549,4.8364861129\H,-0 .2437210488,10.1044548192,6.1439200588\H,-0.4805057495,6.4994998257,3. 6164591589\H,-2.2538469905,6.5082910701,3.6273207098\H,-1.3739229522,7 .4240376033,2.3967755158\\Version=ES64L-G16RevA.03\HF=-1794.7755391\RM SD=5.478e-09\RMSF=4.949e-07\ZeroPoint=0.3633395\Thermal=0.3894931\Dipo le=-4.2608106,0.2089464,-1.129402\DipoleDeriv=-0.3413244,0.0318951,0.1 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Elapsed time: 0 days 1 hours 9 minutes 11.7 seconds. File lengths (MBytes): RWF= 1790 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 15 02:12:03 2024.